brasilicardin a

Description

brasilicardin A: isolated from Nocardia brasiliensis; structure in first source [MeSH]

brasilicardin A : A diterpenoid antibiotic isolated from the culture broth of Nocardia brasiliensis IFM0406. It exhibits antitumour and strong immunosuppressive activity. [CHeBI]

Cross-References

ID Source	ID
PubMed CID	70697725
CHEBI ID	65513
MeSH ID	M0303163

Synonyms (3)

Synonym
CHEBI:65513
brasilicardin a
Q27133958

Roles (4)

Role	Description
antimicrobial agent	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
antineoplastic agent	A substance that inhibits or prevents the proliferation of neoplasms.
immunosuppressive agent	An agent that suppresses immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-cells or by inhibiting the activation of helper cells. In addition, an immunosuppressive agent is a role played by a compound which is exhibited by a capability to diminish the extent and/or voracity of an immune response.
bacterial metabolite	Any prokaryotic metabolite produced during a metabolic reaction in bacteria.

Drug Classes (6)

Class	Description
diterpenoid	Any terpenoid derived from a diterpene. The term includes compounds in which the C20 skeleton of the parent diterpene has been rearranged or modified by the removal of one or more skeletal atoms (generally methyl groups).
carbotricyclic compound	A carbopolyclic compound comprising of three carbocyclic rings.
benzoate ester	Esters of benzoic acid or substituted benzoic acids.
N-acetyl-D-glucosaminide
phenols	Organic aromatic compounds having one or more hydroxy groups attached to a benzene or other arene ring.
non-proteinogenic alpha-amino acid	Any alpha-amino acid which is not a member of the group of 23 proteinogenic amino acids.

Research

Studies (13)

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	0 (0.00)	18.7374
1990's	1 (7.69)	18.2507
2000's	5 (38.46)	29.6817
2010's	5 (38.46)	24.3611
2020's	2 (15.38)	2.80

Study Types

Publication Type	This drug (%)	All Drugs (%)
Trials	0 (0.00%)	5.53%
Reviews	2 (15.38%)	6.00%
Case Studies	0 (0.00%)	4.05%
Observational	0 (0.00%)	0.25%
Other	11 (84.62%)	84.16%

Substance	Classes	Roles	Relationship Strength
dronabinol	benzochromene; diterpenoid; phytocannabinoid; polyketide	cannabinoid receptor agonist; epitope; hallucinogen; metabolite; non-narcotic analgesic	low
dehydroabietylamine	diterpenoid		low
ecabet	diterpenoid		low
taxodione	diterpenoid		low
totarol	diterpenoid	metabolite	low
delta(9)-tetrahydrocannabinolic acid	benzochromene; diterpenoid; hydroxy monocarboxylic acid; phytocannabinoid; polyketide	anti-inflammatory agent; biomarker; metabolite; neuroprotective agent	low
isosteviol	diterpenoid		low
triptolide	diterpenoid; epoxide; gamma-lactam; organic heteroheptacyclic compound	antispermatogenic agent; plant metabolite	low
cafestol	diterpenoid; furans; organic heteropentacyclic compound; primary alcohol; tertiary alcohol	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; hypoglycemic agent; plant metabolite	low
kahweol	diterpenoid; furans; organic heteropentacyclic compound; primary alcohol; tertiary alcohol	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite	low
terpentecin	carbocyclic antibiotic; diterpenoid; octahydronaphthalenes; secondary alpha-hydroxy ketone		low
pimaric acid	diterpenoid		low
Diterpene deriv 329	diterpenoid		low
Delcorine	diterpenoid		low
Delsoline	diterpenoid		low
lycoctonine	diterpenoid		low
carnosol	diterpenoid		low
isopimaric acid	carbotricyclic compound; diterpenoid; monocarboxylic acid		low
1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol	diterpenoid		low
discodermolide	diterpenoid		low
geranylgeranic acid	alpha,beta-unsaturated monocarboxylic acid; diterpenoid; methyl-branched fatty acid; trienoic fatty acid		low
trans-phytol	diterpenoid; long-chain primary fatty alcohol	algal metabolite; plant metabolite; schistosomicide drug	low
gardenia yellow	diester; disaccharide derivative; diterpenoid	antioxidant; food colouring; histological dye; plant metabolite	low
norbixin	diterpenoid		low
jatrophatrione	diterpenoid		low
mezerein	diterpenoid		low
plaunotol	diterpenoid; primary alcohol	anti-ulcer drug; antibacterial agent; antineoplastic agent; apoptosis inducer; nephroprotective agent; plant metabolite; vulnerary	low
suillin	diterpenoid		low
callystatin a	diterpenoid		low
resiniferatoxin	carboxylic ester; diterpenoid; enone; monomethoxybenzene; organic heteropentacyclic compound; ortho ester; phenols; tertiary alpha-hydroxy ketone	analgesic; neurotoxin; plant metabolite; TRPV1 agonist	low
yuanhuadine	diterpenoid	metabolite	low
alloxanthin	diterpenoid		low
cannabigerolic acid	dihydroxybenzoic acid; diterpenoid; phytocannabinoid; polyketide; resorcinols		low
tocotrienols	diterpenoid		low
isorenieratene	carotenoid phi-end group; diterpenoid		low
Erinacine C	diterpenoid		low
suberosanone	diterpenoid		low
erinacine a	diterpenoid		low
diacetyl benzoyl lathyrol	diterpenoid		low
copalic acid	diterpenoid		low
bielschowskysin	acetate ester; cyclic acetal; diterpenoid; gamma-lactone; organic heterohexacyclic compound	antimalarial; antineoplastic agent; metabolite	low
Pseudopterosin G-J aglycone	diterpenoid	metabolite	low
n-acetyl-s-geranylgeranyl-cysteine	diterpenoid		low
cyrneine a	diterpenoid		low
phytenic acid	diterpenoid		low
kirenol	diterpenoid		low
(1S,3aR,4S,6S,6aS,9aS,9bS)-9a-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylidene-2,3,3a,4,5,6,6a,8,9,9b-decahydro-1H-phenalene	diterpenoid	metabolite	low
bromophycolide a	diterpenoid; macrolide; organobromine compound; phenols; tertiary alcohol	anti-HIV agent; antibacterial agent; antifungal agent; antimalarial; antineoplastic agent; metabolite	low
tuberculosinol	diterpenoid		low
salvileucalin b	bridged compound; diterpenoid; furans; gamma-lactone	antineoplastic agent; metabolite	low
rediocide a	diterpenoid; epoxide; ortho ester; terpene lactone	insecticide; metabolite	low
ebc-46	diester; diterpenoid; organic heteropentacyclic compound; phorbol ester	antineoplastic agent; plant metabolite; protein kinase C agonist	low
cyclooctatin	carbotricyclic compound; diterpenoid; primary alcohol; secondary alcohol; tertiary alcohol	bacterial metabolite; EC 3.1.1.5 (lysophospholipase) inhibitor	low
amitriptyline	carbotricyclic compound; tertiary amine	adrenergic uptake inhibitor; antidepressant; environmental contaminant; tropomyosin-related kinase B receptor agonist; xenobiotic	low
colchicine, (+-)-isomer	acetamides; alkaloid; aromatic ether; carbotricyclic compound	microtubule-destabilising agent; plant metabolite	low
cyclobenzaprine	carbotricyclic compound	antidepressant; muscle relaxant; tranquilizing drug	low
protriptyline	carbotricyclic compound	antidepressant	low
trimethylcolchicinic acid methyl ether	acetamides; alkaloid; carbotricyclic compound		low
amineptin	amino acid; carbocyclic fatty acid; carbotricyclic compound; secondary amino compound	antidepressant; dopamine uptake inhibitor	low
salvin	abietane diterpenoid; carbotricyclic compound; catechols; monocarboxylic acid	angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; food preservative; HIV protease inhibitor; plant metabolite	low
spathulenol	carbotricyclic compound; olefinic compound; sesquiterpenoid; tertiary alcohol	anaesthetic; plant metabolite; vasodilator agent; volatile oil component	low
sugiol	abietane diterpenoid; carbotricyclic compound; cyclic terpene ketone; meroterpenoid; phenols	antineoplastic agent; antioxidant; antiviral agent; plant metabolite; radical scavenger	low
dehydroabietic acid	abietane diterpenoid; carbotricyclic compound; monocarboxylic acid	allergen; metabolite	low
taxusin	acetate ester; carbotricyclic compound; taxane diterpenoid	metabolite	low
gamma-lumicolchicine	acetamides; alkaloid; carbotricyclic compound		low
ferruginol	abietane diterpenoid; carbotricyclic compound; meroterpenoid; phenols	antibacterial agent; antineoplastic agent; plant metabolite; protective agent	low
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate	carbotricyclic compound; carboxylic ester; cyclic ketone		low
valnemulin	carbotricyclic compound; carboxylic ester; cyclic ketone		low
tiamulin	carbotricyclic compound; carboxylic ester; cyclic ketone; organic sulfide; secondary alcohol; semisynthetic derivative; tertiary amino compound; tetracyclic diterpenoid	antibacterial drug	low
cedrene	bridged compound; carbotricyclic compound; polycyclic olefin; sesquiterpene	human urinary metabolite; volatile oil component	low
u 62840	carbotricyclic compound; carboxylic acid	antihypertensive agent; cardiovascular drug; human blood serum metabolite; platelet aggregation inhibitor; vasodilator agent; vitamin K antagonist	low
retapamulin	carbotricyclic compound; carboxylic ester; cyclic ketone		low
tiamulin fumarate (1:1), (3as-(3aalpha,4beta,5alpha,6alpha,8beta,9alpha,9abeta,10s*))-isomer	carbotricyclic compound; carboxylic ester; cyclic ketone		low
11-hydroxysugiol	abietane diterpenoid; carbotricyclic compound; catechols; cyclic terpene ketone; meroterpenoid	EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; plant metabolite	low
cubebol	carbotricyclic compound; sesquiterpenoid; tertiary alcohol		low
viridiflorol	carbotricyclic compound; sesquiterpenoid; tertiary alcohol	anti-inflammatory agent; antifeedant; antimycobacterial drug; plant metabolite; volatile oil component	low
dehydroabietinol	abietane diterpenoid; carbotricyclic compound		low
miltiradiene	abietadiene; carbotricyclic compound	plant metabolite	low
albaflavenone	carbocyclic antibiotic; carbotricyclic compound; cyclic terpene ketone; enone; sesquiterpenoid	bacterial metabolite	low
digallic acid	benzoate ester; gallate ester		low
mdl 72222	benzoate ester		low
benfluorex	benzoate ester		low
benzocaine	benzoate ester; substituted aniline	allergen; antipruritic drug; sensitiser; topical anaesthetic	low
benzyl benzoate	benzoate ester; benzyl ester	acaricide; plant metabolite; scabicide	low
butacaine	benzoate ester		low
butamben	amino acid ester; benzoate ester; primary amino compound; substituted aniline	local anaesthetic	low
camostat	benzoate ester; carboxylic ester; diester; guanidines; tertiary carboxamide	anti-inflammatory agent; anticoronaviral agent; antifibrinolytic drug; antihypertensive agent; antineoplastic agent; antiviral agent; serine protease inhibitor	low
dilazep	benzoate ester; diazepane; diester; methoxybenzenes	cardioprotective agent; platelet aggregation inhibitor; vasodilator agent	low
ethyl piperidinoacetylaminobenzoate	benzoate ester; piperidines		low
gabexate	benzoate ester		low
benzoic acid [2-methyl-2-(propylamino)propyl] ester	benzoate ester		low
methyl salicylate	benzoate ester; methyl ester; salicylates	flavouring agent; insect attractant; metabolite	low
benoxinate	amino acid ester; benzoate ester; substituted aniline; tertiary amino compound	drug allergen; local anaesthetic; topical anaesthetic	low
Phenyliodoundecynoate	benzoate ester; phenols		low
procaine	benzoate ester; substituted aniline; tertiary amino compound	central nervous system depressant; drug allergen; local anaesthetic; peripheral nervous system drug	low
proxymetacaine	benzoate ester		low
salicylsalicylic acid	benzoate ester; benzoic acids; phenols; salicylates	antineoplastic agent; antirheumatic drug; EC 3.5.2.6 (beta-lactamase) inhibitor; hypoglycemic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
tetracaine	benzoate ester; tertiary amino compound	local anaesthetic	low
butyl phthalyl butyl glycolate	benzoate ester		low
methyl n-methylanthranilate	benzoate ester; methyl ester; secondary amino compound; substituted aniline	animal metabolite; fungal metabolite; plant metabolite	low
propoxycaine	benzoate ester		low
isoamyl salicylate	benzoate ester; phenols		low
Ethyl 2-aminobenzoate	benzoate ester		low
acetyleugenol	benzoate ester; phenols		low
methyl benzoate	benzoate ester; methyl ester	insect attractant; metabolite	low
ethyl benzoate	benzoate ester; ethyl ester	flavouring agent; fragrance; volatile oil component	low
diphenylcarboxylate	benzoate ester		low
propylparaben	benzoate ester; paraben; phenols	antifungal agent; antimicrobial agent	low
dimethocaine	benzoate ester		low
benzylparaben	benzoate ester; benzyl ester		low
parethoxycaine	benzoate ester		low
benzonatate	benzoate ester; secondary amino compound; substituted aniline	anaesthetic; antitussive	low
oxyphenisatin acetate	benzoate ester; phenols		low
phenyl salicylate	benzoate ester; phenols; salicylates	ultraviolet filter	low
homosalate	benzoate ester; phenols		low
benzyl salicylate	benzoate ester; phenols		low
2-ethylhexyl salicylate	benzoate ester; phenols		low
methyl 4-anisate	benzoate ester; monomethoxybenzene		low
deserpidine	alkaloid ester; benzoate ester; methyl ester; organic heteropentacyclic compound; yohimban alkaloid		low
chloroprocaine	benzoate ester; monochlorobenzenes	central nervous system depressant; local anaesthetic; peripheral nervous system drug	low
2-Phenylethyl 2-aminobenzoate	benzoate ester		low
methyl anthranilate	benzoate ester	flavouring agent; metabolite	low
resorcinol monobenzoate	benzoate ester	allergen	low
tetrracaine hydrochloride	benzoate ester		low
p-cresyl acetate	benzoate ester; phenols		low
amylocaine	benzoate ester		low
hexylcaine	benzoate ester		low
piperocaine	benzoate ester		low
cyclomethycaine	benzoate ester		low
benzoylcholine	benzoate ester		low
propyl benzoate	benzoate ester	antimicrobial food preservative; flavouring agent; plant metabolite	low
tri-(2-ethylhexyl)trimellitate	benzoate ester		low
cue-lure	benzoate ester; phenols		low
metabutoxycaine	benzoate ester		low
methyl vanillate	aromatic ether; benzoate ester; phenols	antioxidant; plant metabolite	low
hexyl salicylate	benzoate ester		low
2-Propenyl 2-aminobenzoate	benzoate ester		low
ethyl 4-dimethylaminobenzoate	benzoate ester; ethyl ester; tertiary amino compound		low
padimate-o	benzoate ester		low
etofenamate	benzoate ester		low
2-aminosulfonyl-benzoic acid methyl ester	benzoate ester; methyl ester; sulfonamide	marine xenobiotic metabolite	low
bopindolol	aromatic ether; benzoate ester; methylindole; secondary amino compound		low
sulfometuron methyl	benzoate ester; N-sulfonylurea; pyrimidines	EC 2.2.1.6 (acetolactate synthase) inhibitor; herbicide	low
metsulfuron methyl	1,3,5-triazines; benzoate ester; N-sulfonylurea	environmental contaminant; herbicide; xenobiotic	low
baccatin iii	acetate ester; benzoate ester; tetracyclic diterpenoid	plant metabolite	low
cresatin	benzoate ester; phenols		low
ibopamine	benzoate ester; phenols		low
methyl syringate	benzoate ester; dimethoxybenzene; phenols	plant metabolite	low
methyl gentisate	benzoate ester; phenols		low
benzoylmetronidazole	benzoate ester	antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; prodrug	low
isoamyl 4-n,n-dimethylaminobenzoate	benzoate ester		low
methyl 2-(((((4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl)amino)carbonyl)amino)sulfonyl)benzoate	aromatic ether; benzoate ester; diamino-1,3,5-triazine; methyl ester; N-sulfonylurea	EC 2.2.1.6 (acetolactate synthase) inhibitor; herbicide	low
triflusulfuron-methyl	1,3,5-triazines; aromatic ether; benzoate ester; methyl ester; N-sulfonylurea; organofluorine compound; tertiary amino compound	agrochemical; EC 2.2.1.6 (acetolactate synthase) inhibitor; proherbicide	low
lecanoric acid	benzoate ester		low
Meprylcaine hydrochloride	benzoate ester		low
4-acetamidophenyl-2-thiophenecarboxylate	benzoate ester; phenols		low
8-hydroxynorcocaine	benzoate ester		low
succinobucol	benzoate ester; phenols		low
estradiol 3-benzoate	17beta-hydroxy steroid; benzoate ester	estrogen receptor agonist; xenoestrogen	low
cochlearine	benzoate ester		low
3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene	benzoate ester; phenols		low
agnuside	benzoate ester; beta-D-glucoside; cyclopentapyran; iridoid monoterpenoid; monosaccharide derivative; phenols; terpene glycoside	anti-inflammatory agent; cyclooxygenase 2 inhibitor; plant metabolite; pro-angiogenic agent	low
cocaine	benzoate ester; methyl ester; tertiary amino compound; tropane alkaloid	adrenergic uptake inhibitor; central nervous system stimulant; dopamine uptake inhibitor; environmental contaminant; local anaesthetic; mouse metabolite; plant metabolite; serotonin uptake inhibitor; sodium channel blocker; sympathomimetic agent; vasoconstrictor agent; xenobiotic	low
benzoylecgonine	benzoate ester; tropane alkaloid	epitope; human xenobiotic metabolite; marine xenobiotic metabolite; plant metabolite	low
4-[2-(4-methoxycarbonylphenyl)iminohydrazinyl]benzoic acid methyl ester	benzoate ester		low
cocaethylene	benzoate ester		low
norcocaine	benzoate ester		low
2,4-dichlorobenzoic acid 1,2,4-triazol-1-ylmethyl ester	benzoate ester		low
4-[[[[8-[(1-tert-butyl-5-tetrazolyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-oxomethyl]amino]benzoic acid ethyl ester	benzoate ester		low
benzoic acid [5-amino-1-(4-methoxyphenyl)sulfonyl-3-pyrazolyl] ester	benzoate ester		low
Methyl 2-[(methylsulfonyl)amino]benzoate	benzoate ester		low
4-[[[2-(4-fluorophenyl)ethylamino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester	benzoate ester		low
acetic acid [4-[oxo-(2-phenylethylamino)methyl]phenyl] ester	benzoate ester; phenols		low
4-[[[2-(3-methylphenyl)ethylamino]-sulfanylidenemethyl]amino]benzoic acid methyl ester	benzoate ester		low
acetic acid [2-(4-acetamido-6-phenyl-1,3,5-triazin-2-yl)phenyl] ester	benzoate ester; phenols		low
benzoic acid (2-oxo-2-thiophen-2-ylethyl) ester	benzoate ester		low
4-[5-[oxo-(3-pyridinylamino)methyl]-2-furanyl]benzoic acid ethyl ester	benzoate ester		low
4-[[(cyclohexylamino)-oxomethyl]amino]benzoic acid methyl ester	benzoate ester		low
4-[[(4-hydroxy-1-piperidinyl)-sulfanylidenemethyl]amino]benzoic acid ethyl ester	benzoate ester		low
2-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]benzoic acid methyl ester	benzoate ester		low
2-[[[(5-chloro-2-pyridinyl)amino]-oxomethyl]amino]benzoic acid methyl ester	benzoate ester		low
4-[[(4-methoxyanilino)-oxomethyl]amino]benzoic acid methyl ester	benzoate ester		low
4-[[[(2-methoxyphenyl)methylamino]-oxomethyl]amino]benzoic acid ethyl ester	benzoate ester		low
4-[[1-azepanyl(oxo)methyl]amino]benzoic acid ethyl ester	benzoate ester		low
2-[[(4-methyl-1-pyrazolyl)-oxomethyl]amino]benzoic acid methyl ester	benzoate ester		low
4-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-triazinan-1-yl]benzoic acid ethyl ester	benzoate ester		low
4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid dimethyl ester	benzoate ester		low
3-[[oxo-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methoxy]methyl]benzoic acid ethyl ester	benzoate ester		low
4-[[diethylamino(oxo)methyl]amino]benzoic acid ethyl ester	benzoate ester		low
4-(5-formyl-2-furanyl)benzoic acid propyl ester	benzoate ester		low
4-[[(3,4-dimethoxyanilino)-oxomethyl]amino]benzoic acid butyl ester	benzoate ester		low
4-(dimethylamino)benzoic acid (3,5-dimethyl-4-isoxazolyl)methyl ester	benzoate ester		low
2-[4-(difluoromethylthio)anilino]benzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester	benzoate ester		low
2-hydroxybenzoic acid [2-[[(1-methyl-2-pyrrolyl)-oxomethyl]amino]-2-oxoethyl] ester	benzoate ester; phenols		low
4-[(2-methoxyphenyl)-methylsulfamoyl]benzoic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester	benzoate ester		low
3-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester	benzoate ester		low
4-chloro-3-(1-piperidinylsulfonyl)benzoic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester	benzoate ester		low
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid (4-chlorophenyl) ester	benzoate ester; phenols		low
4-[[[(2-methoxy-1-oxoethyl)hydrazo]-sulfanylidenemethyl]amino]benzoic acid ethyl ester	benzoate ester		low
acetic acid [4-[(1-oxo-2-phenylethyl)amino]phenyl] ester	benzoate ester; phenols		low
3-(dimethylamino)propyl benzoate	benzoate ester		low
2,4-difluorobenzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester	benzoate ester		low
benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester	benzoate ester		low
4-(diethylsulfamoyl)benzoic acid [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ester	benzoate ester		low
4-methylbenzoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester	benzoate ester		low
2-ethoxy-3-pyridinecarboxylic acid (4-methoxycarbonylphenyl)methyl ester	benzoate ester		low
4-(dimethylamino)benzoic acid [2-(cycloheptylamino)-2-oxoethyl] ester	benzoate ester		low
2-(thiophen-2-ylsulfonylamino)benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester	benzoate ester		low
2-(2-furanylmethylamino)benzoic acid [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] ester	benzoate ester		low
2-hydroxy-4-methylbenzoic acid [2-(2-chloroanilino)-2-oxoethyl] ester	benzoate ester; phenols		low
4-(dimethylsulfamoyl)benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester	benzoate ester		low
2-[[2-[(2-hydroxyphenyl)-oxomethoxy]-1-oxoethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester	benzoate ester; phenols		low
4-chloro-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(butylamino)-2-oxoethyl] ester	benzoate ester		low
3-hydroxybenzoic acid [2-(1H-indol-3-yl)-2-oxoethyl] ester	benzoate ester; phenols		low
3,4-diethoxybenzoic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester	benzoate ester		low
3-[(3,4-difluorophenyl)sulfonylamino]benzoic acid [2-[[(2-methylpropylamino)-oxomethyl]amino]-2-oxoethyl] ester	benzoate ester		low
2-(butylamino)benzoic acid [2-oxo-2-(4-sulfamoylanilino)ethyl] ester	benzoate ester		low
3-(diethylsulfamoyl)benzoic acid [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] ester	benzoate ester		low
4-(diethylsulfamoyl)benzoic acid 1,3-benzodioxol-5-yl ester	benzoate ester		low
3-(methanesulfonamido)benzoic acid methyl ester	benzoate ester		low
ethyl 3-amino-4-(methylamino)benzoate	benzoate ester		low
2-[[3-(methylthio)-1,2,4-thiadiazol-5-yl]thio]acetic acid (4-acetamidophenyl) ester	benzoate ester; phenols		low
3-amino-4-chlorobenzoic acid [2-oxo-2-(1-pyrrolidinyl)ethyl] ester	benzoate ester		low
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid thiophen-2-ylmethyl ester	benzoate ester		low
2-amino-4-chlorobenzoic acid [2-oxo-2-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)ethyl] ester	benzoate ester		low
2,6-difluorobenzoic acid 2,3-dihydro-1,4-benzodioxin-3-ylmethyl ester	benzoate ester		low
3-[(4-methylphenyl)sulfamoyl]benzoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester	benzoate ester		low
bentiamine	benzoate ester		low
3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-furanyl]benzoic acid methyl ester	benzoate ester		low
4-[2-(cyclohexylamino)-2-oxo-1-[(1-oxo-2-thiophen-2-ylethyl)-(phenylmethyl)amino]ethyl]benzoic acid methyl ester	benzoate ester		low
4-[[(2,3-dihydro-1H-inden-1-ylamino)-sulfanylidenemethyl]amino]benzoic acid methyl ester	benzoate ester		low
3,4-dimethylbenzoic acid (6-methyl-3-pyridinyl) ester	benzoate ester		low
benzoic acid [4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-methoxyphenyl] ester	benzoate ester; pyranopyrazole		low
4-chlorobenzoic acid (5-methyl-2-pyridin-4-yl-4-thiazolyl) ester	benzoate ester		low
4-[3-methyl-5-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid methyl ester	benzoate ester		low
5-(diethylsulfamoyl)-2-hydroxybenzoic acid [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] ester	benzoate ester; phenols		low
4-[[[2-(4-methoxyphenyl)-3-thiazolidinyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester	benzoate ester		low
4-(carbamoylamino)benzoic acid [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] ester	benzoate ester		low
2-hydroxybenzoic acid [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] ester	benzoate ester; phenols		low
2-(2-furanylmethylamino)benzoic acid [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] ester	benzoate ester		low
acetic acid [2-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl] ester	benzoate ester; phenols		low
3-pyridinecarboxylic acid [4-[heptoxy(oxo)methyl]phenyl] ester	benzoate ester		low
2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid [2-[1-(3-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] ester	benzoate ester; phenols		low
3,5-dimethyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid (4-methylphenyl) ester	benzoate ester; phenols		low
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid [2-(cyclopropylamino)-2-oxoethyl] ester	benzoate ester		low
2-[4-(difluoromethylthio)anilino]benzoic acid [2-(dimethylamino)-2-oxoethyl] ester	benzoate ester		low
4-ethylbenzoic acid [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] ester	benzoate ester		low
4-[[[[2-(3-pyridinyl)-1-piperidinyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester	benzoate ester		low
cinnamyl anthranilate	benzoate ester		low
gabexate methanesulfonate	benzoate ester; guanidines; methanesulfonate salt		low
yunaconitine	acetate ester; aromatic ether; benzoate ester; bridged compound; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary alcohol; tertiary amino compound	antifeedant; human urinary metabolite; phytotoxin; plant metabolite; xenobiotic	low
paeonilide	benzoate ester	metabolite	low
10-isobutyryloxy-8,9-epoxythymol isobutyrate	benzoate ester; phenols		low
butafenacil	benzoate ester; diester; monochlorobenzenes; olefinic compound; organofluorine compound	EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide	low
4-[3-(2-furanyl)-4-(3-nitrophenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid ethyl ester	benzoate ester		low
2-[[(4-methyl-1-piperidinyl)-sulfanylidenemethyl]amino]benzoic acid ethyl ester	benzoate ester		low
4-methylbenzoic acid [6-[[[5-[[cyclopropyl(oxo)methyl]amino]-1,3,4-thiadiazol-2-yl]thio]methyl]-4-oxo-3-pyranyl] ester	benzoate ester		low
4-[[4-cyclohexyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl]benzoic acid methyl ester	benzoate ester		low
4-[[[2-(1-azepanyl)ethyl-(2-furanylmethyl)amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester	benzoate ester		low
2-[[[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methylamino]-oxomethyl]amino]benzoic acid methyl ester	benzoate ester		low
avilamycin a	benzoate ester; cyclic acetal; dichlorobenzene; oligosaccharide derivative; ortho ester; oxaspiro compound; phenols; tertiary alpha-hydroxy ketone	antimicrobial agent; bacterial metabolite	low
benzoylaconine	benzoate ester; bridged compound; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary alcohol; tertiary amino compound; tetrol	phytotoxin; plant metabolite	low
deoxyaconitine	acetate ester; benzoate ester; bridged compound; diol; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary amino compound	plant metabolite	low
benzoylmesaconine	benzoate ester; bridged compound; diterpene alkaloid; organic heteropolycyclic compound; polyether; secondary alcohol; tertiary alcohol; tertiary amino compound; tetrol	analgesic; antiinfective agent; plant metabolite	low
albiflorin	benzoate ester; beta-D-glucoside; bridged compound; gamma-lactone; monoterpene glycoside; secondary alcohol	neuroprotective agent; plant metabolite	low
brartemicin	benzoate ester; glycosyl glycoside derivative; resorcinols	antimicrobial agent; metabolite	low
armillaridin	benzoate ester; sesquiterpenoid		low
paeoniflorigenone	alicyclic ketone; benzoate ester; bridged compound; cyclic acetal; lactol; monoterpenoid	neuromuscular agent; plant metabolite	low
4-[[(4-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester	benzoate ester		low
3-hydroxybenzyl alcohol	hydroxybenzyl alcohol; phenols	metabolite	low
4-hydroxybenzyl alcohol	benzyl alcohols; phenols	plant metabolite	low
4-hydroxyphenylacetic acid	monocarboxylic acid; phenols	fungal metabolite; human metabolite; mouse metabolite; plant metabolite	low
4-hydroxymandelic acid	2-hydroxy carboxylic acid; phenols	metabolite	low
4-vinylguaiacol	phenols	flavouring agent; pheromone; plant metabolite	low
4-hydroxyphenylglyoxylic acid	phenols		low
melilotic acid	monocarboxylic acid; phenols	bacterial xenobiotic metabolite; fungal xenobiotic metabolite; human xenobiotic metabolite; plant metabolite	low
n-acetylserotonin	acetamides; N-acylserotonin; phenols	antioxidant; human metabolite; mouse metabolite; tropomyosin-related kinase B receptor agonist	low
4-hydroxyphenylpyruvic acid	2-oxo monocarboxylic acid; phenols	human metabolite	low
phenol	phenols	antiseptic drug; disinfectant; human xenobiotic metabolite; mouse metabolite	low
vanillin	benzaldehydes; monomethoxybenzene; phenols	anti-inflammatory agent; anticonvulsant; antioxidant; flavouring agent; plant metabolite	low
8-hydroxy-2-(di-n-propylamino)tetralin	phenols; tertiary amino compound; tetralins	serotonergic antagonist	low
vanilmandelic acid	2-hydroxy monocarboxylic acid; aromatic ether; phenols	human metabolite	low
3-hydroxybenzylhydrazine	phenols		low
3-methoxytyramine	monomethoxybenzene; phenols; phenylethylamine; primary amino compound	biomarker; human blood serum metabolite; human urinary metabolite	low
4-hydroxybenzoic acid hydrazide	carbohydrazide; phenols		low
3-hydroxy-4-methoxyphenethylamine	monomethoxybenzene; phenols; phenylethylamine; primary amino compound	human metabolite; rat metabolite	low
4-nonylphenol	phenols	environmental contaminant	low
acetaminophen	acetamides; phenols	antipyretic; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; cyclooxygenase 3 inhibitor; environmental contaminant; ferroptosis inducer; geroprotector; hepatotoxic agent; human blood serum metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic	low
albuterol	phenols; phenylethanolamines; secondary amino compound	beta-adrenergic agonist; bronchodilator agent; environmental contaminant; xenobiotic	low
amodiaquine	aminoquinoline; organochlorine compound; phenols; secondary amino compound; tertiary amino compound	anticoronaviral agent; antimalarial; drug allergen; EC 2.1.1.8 (histamine N-methyltransferase) inhibitor; non-steroidal anti-inflammatory drug; prodrug	low
capsaicin	methoxybenzenes; phenols		low
chloroxylenol	monochlorobenzenes; phenols	antiseptic drug; disinfectant; molluscicide	low
nonivamide	capsaicinoid; phenols	lachrymator	low
dienestrol	olefinic compound; phenols	xenoestrogen	low
edrophonium	phenols; quaternary ammonium ion	antidote; diagnostic agent; EC 3.1.1.8 (cholinesterase) inhibitor	low
etilefrine	phenols		low
fluorescite	benzoic acids; cyclic ketone; hydroxy monocarboxylic acid; organic heterotricyclic compound; phenols; xanthene dye	fluorescent dye; radioopaque medium	low
formoterol fumarate	formamides; phenols; phenylethanolamines; secondary alcohol; secondary amino compound		low
labetalol	benzamides; benzenes; phenols; primary carboxamide; salicylamides; secondary alcohol; secondary amino compound		low
ly 171883	acetophenones; aromatic ether; phenols; tetrazoles	anti-asthmatic drug; leukotriene antagonist	low
mesalamine	amino acid; aromatic amine; monocarboxylic acid; monohydroxybenzoic acid; phenols	non-steroidal anti-inflammatory drug	low
norfenefrine	phenols		low
ns 1619	(trifluoromethyl)benzenes; benzimidazoles; phenols	potassium channel opener	low
oxymetazoline	carboxamidine; imidazolines; phenols	alpha-adrenergic agonist; nasal decongestant; sympathomimetic agent; vasoconstrictor agent	low
oxyphenbutazone	phenols; pyrazolidines	antimicrobial agent; antineoplastic agent; antipyretic; drug metabolite; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic metabolite	low
aminosalicylic acid	aminobenzoic acid; phenols	antitubercular agent	low
phenolphthalein	phenols		low
phenolsulfonphthalein	2,1-benzoxathiole; arenesulfonate ester; phenols; sultone	acid-base indicator; diagnostic agent; two-colour indicator	low
propofol	phenols	anticonvulsant; antiemetic; intravenous anaesthetic; radical scavenger; sedative	low
psilocin	hydroxyindoles; phenols; tertiary amino compound; tryptamine alkaloid	drug metabolite; fungal metabolite; hallucinogen; human xenobiotic metabolite; serotonergic agonist	low
raloxifene	1-benzothiophenes; aromatic ketone; N-oxyethylpiperidine; phenols	bone density conservation agent; estrogen antagonist; estrogen receptor modulator	low
resorcinol monoacetate	phenols; phenyl acetates	antibacterial agent; dermatologic drug	low
salicylamide	phenols; salicylamides	antirheumatic drug; non-narcotic analgesic	low
salmeterol xinafoate	ether; phenols; primary alcohol; secondary alcohol; secondary amino compound		low
sb 202190	imidazoles; organofluorine compound; phenols; pyridines	apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
sulfobromophthalein	2-benzofurans; organobromine compound; organosulfonic acid; phenols	dye	low
triclosan	aromatic ether; dichlorobenzene; monochlorobenzenes; phenols	antibacterial agent; antimalarial; drug allergen; EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; fungicide; persistent organic pollutant; xenobiotic	low
phentolamine	imidazoles; phenols; substituted aniline; tertiary amino compound	alpha-adrenergic antagonist; vasodilator agent	low
estrone	17-oxo steroid; 3-hydroxy steroid; phenolic steroid; phenols	antineoplastic agent; bone density conservation agent; estrogen; human metabolite; mouse metabolite	low
17-desoxyestradiol	3-hydroxy steroid; phenolic steroid; phenols	estrogen	low
n-methyl-4-aminophenol	phenols	allergen	low
phenylephrine	phenols; phenylethanolamines; secondary amino compound	alpha-adrenergic agonist; cardiotonic drug; mydriatic agent; nasal decongestant; protective agent; sympathomimetic agent; vasoconstrictor agent	low
glycol salicylate	phenols; primary alcohol; salicylates		low
2-tert-butyl-4-hydroxyanisole	aromatic ether; phenols		low
2-isopropylphenol	phenols		low
2-sec-butylphenol	phenols		low
thymol	monoterpenoid; phenols	volatile oil component	low
2-ethylphenol	phenols		low
pyrogallol 1,3-dimethyl ether	dimethoxybenzene; phenols	plant metabolite	low
creosol	methoxybenzenes; phenols		low
synephrine	ethanolamines; phenethylamine alkaloid; phenols	alpha-adrenergic agonist; plant metabolite	low
3,4-dimethylphenol	phenols		low
2,5-xylenol	phenols	animal metabolite; volatile oil component	low
2,4-di-tert-butylphenol	alkylbenzene; phenols	antioxidant; bacterial metabolite; marine metabolite	low
sulfosalicylic acid	arenesulfonic acid; benzoic acids; phenols	metabolite	low
butylphen	phenols	allergen	low
4-isopropylphenol	phenols	flavouring agent	low
2,4-dimethylphenol	aromatic fungicide; phenols	disinfectant; volatile oil component	low
3,5-xylenol	phenols	xenobiotic metabolite	low
bromphenol blue	2,1-benzoxathiole; arenesulfonate ester; organobromine compound; phenols; sultone	acid-base indicator; dye; two-colour indicator	low
2'-hydroxyacetophenone	monohydroxyacetophenone; phenols	flavouring agent	low
3-tert-butyl-4-hydroxyanisole	aromatic ether; phenols	antioxidant; human xenobiotic metabolite	low
ethyl vanillin	aromatic ether; benzaldehydes; phenols	antioxidant; flavouring agent	low
3-hydroxyanisole	monomethoxybenzene; phenols		low
mequinol	methoxybenzenes; phenols	metabolite	low
ethamivan	methoxybenzenes; phenols		low
4-hydroxyphenyllactic acid	2-hydroxy carboxylic acid; phenols	bacterial metabolite; human metabolite	low
plumbagin	hydroxy-1,4-naphthoquinone; phenols	anticoagulant; antineoplastic agent; immunological adjuvant; metabolite	low
topanol 354	methoxybenzenes; phenols		low
carvacrol	botanical anti-fungal agent; p-menthane monoterpenoid; phenols	agrochemical; antimicrobial agent; flavouring agent; TRPA1 channel agonist; volatile oil component	low
phloroglucinol dimethyl ether	methoxybenzenes; phenols		low
4-hydroxyphenylethanol	phenols	anti-arrhythmia drug; antioxidant; cardiovascular drug; fungal metabolite; geroprotector; plant metabolite; protective agent	low
syringic acid	benzoic acids; dimethoxybenzene; phenols	plant metabolite	low
methoxyhydroxyphenylglycol	methoxybenzenes; phenols		low
paeonol	methoxybenzenes; phenols	metabolite	low
2-hydroxyphenylacetic acid	hydroxy monocarboxylic acid; phenols	human metabolite; mouse metabolite	low
2-hydroxyacetanilide	acetamides; phenols	anti-inflammatory agent; antineoplastic agent; antirheumatic drug; apoptosis inducer; platelet aggregation inhibitor; xenobiotic metabolite	low
3-ethylphenol	phenols		low
3-hydroxybenzeneacetic acid	monocarboxylic acid; phenols	human xenobiotic metabolite	low
3-hydroxyacetanilide	acetamides; phenols	non-narcotic analgesic	low
isovanillin	benzaldehydes; monomethoxybenzene; phenols	animal metabolite; antidiarrhoeal drug; antifungal agent; EC 1.2.3.1 (aldehyde oxidase) inhibitor; HIV protease inhibitor; plant metabolite	low
4-Ethoxyphenol	aromatic ether; phenols		low
bulbocapnine	aporphine alkaloid; aromatic ether; oxacycle; phenols	EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor; EC 1.4.3.22 (diamine oxidase) inhibitor; plant metabolite	low
2-propylphenol	phenols	flavouring agent; plant metabolite	low
4-cyanophenol	phenols	EC 1.4.3.4 (monoamine oxidase) inhibitor	low
2-(2'-hydroxyphenyl)benzoxazole	1,3-benzoxazoles; phenols	geroprotector	low
ethyl n-alpha-acetyl-tyrosinate	acetamides; ethyl ester; L-tyrosine derivative; phenols		low
fenadiazole	1,3,4-oxadiazoles; biaryl; phenols	sedative	low
amylmetacresol	phenols	antiseptic drug	low
4-chloro-2-cresol	monochlorobenzenes; phenols		low
antimycin a	benzamides; formamides; macrodiolide; phenols	antifungal agent; mitochondrial respiratory-chain inhibitor; piscicide	low
isobarbaloin	anthracenes; C-glycosyl compound; cyclic ketone; phenols	laxative; metabolite	low
dinoterb	C-nitro compound; phenols		low
4-n-Butylphenol	phenols		low
bromoxynil	dibromobenzene; hydroxynitrile; phenols	environmental contaminant; herbicide; xenobiotic	low
2-allylphenol	phenols	antifungal agrochemical	low
4-octylphenol	phenols	metabolite; surfactant; xenoestrogen	low
3-methoxy-4-hydroxyphenylethanol	methoxybenzenes; phenols		low
acetosyringone	acetophenones; dimethoxybenzene; phenols	anti-asthmatic drug; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug; plant metabolite	low
bis(4-oxyphenyl)sulfide	phenols		low
hydroxyphenytoin	imidazolidine-2,4-dione; phenols	metabolite	low
2-(2-hydroxyphenyl)benzothiazole	benzothiazoles; phenols	geroprotector	low
2-isopropoxyphenol	aromatic ether; phenols		low
raspberry ketone	methyl ketone; phenols	androgen antagonist; cosmetic; flavouring agent; fragrance; hepatoprotective agent; metabolite	low
laurolitsine	aporphine alkaloid; aromatic ether; phenols	HIV-1 integrase inhibitor; metabolite	low
4-n-Pentylphenol	phenols		low
zingerone	methyl ketone; monomethoxybenzene; phenols	anti-inflammatory agent; antiemetic; antioxidant; flavouring agent; fragrance; plant metabolite; radiation protective agent	low
4-ethylphenol	phenols	fungal xenobiotic metabolite	low
butylated hydroxytoluene	phenols	antioxidant; ferroptosis inhibitor; food additive; geroprotector	low
2,6-di-tert-butylphenol	alkylbenzene; phenols	antioxidant	low
dimethophrine	methoxybenzenes; phenols		low
4-vinyl-2,6-dimethoxyphenol	methoxybenzenes; phenols		low
6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid	chromanol; monocarboxylic acid; phenols	antioxidant; ferroptosis inhibitor; neuroprotective agent; radical scavenger; Wnt signalling inhibitor	low
closantel	aromatic amide; monocarboxylic acid amide; monochlorobenzenes; nitrile; organoiodine compound; phenols		low
fomesafen	aromatic ether; C-nitro compound; monochlorobenzenes; N-sulfonylcarboxamide; organofluorine compound; phenols	agrochemical; EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor; herbicide	low
naxagolide	organic heterotricyclic compound; phenols; tertiary amino compound	anticonvulsant; antiparkinson drug; dopamine agonist	low
4-vinylphenol	phenols	human urinary metabolite; human xenobiotic metabolite	low
4-ethylguaiacol	methoxybenzenes; phenols		low
nelfinavir	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor	low
salicylhydroxamic acid	hydroxamic acid; phenols	antibacterial drug; EC 1.11.2.2 (myeloperoxidase) inhibitor; EC 3.5.1.5 (urease) inhibitor; trypanocidal drug	low
guaethol	aromatic ether; phenols; volatile organic compound	flavouring agent	low
4-trifluoromethylphenol	(trifluoromethyl)benzenes; phenols	drug metabolite; marine xenobiotic metabolite	low
3-pentadecylphenol	phenols		low
chavicol	phenols; phenylpropanoid		low
4-methoxyestradiol	17beta-hydroxy steroid; 3-hydroxy steroid; aromatic ether; phenols	estrogen; human metabolite; rat metabolite	low
2-hydroxy-4-methoxybenzaldehyde	methoxybenzenes; phenols		low
vanitiolide	methoxybenzenes; phenols		low
tubulosine	beta-carbolines; isoquinoline alkaloid; isoquinolines; phenols; secondary amino compound; tertiary amino compound		low
rubrofusarin	aromatic ether; benzochromenone; phenols; polyketide	biological pigment; EC 1.14.18.1 (tyrosinase) inhibitor; fungal metabolite	low
dauricine	aromatic ether; bisbenzylisoquinoline alkaloid; isoquinolines; phenols; tertiary amino compound	plant metabolite	low
2,5-di-tert-butyl-4-hydroxyanisole	methoxybenzenes; phenols		low
4-hydroxyindole	hydroxyindoles; phenols		low
benzoyltyrosine ethyl ester	benzamides; ethyl ester; L-tyrosine derivative; phenols	chromogenic compound	low
methyl 3-(4-hydroxyphenyl)propionate	methyl ester; phenols	nitrification inhibitor; plant growth regulator	low
4-methyl-2,4-bis(4-hydroxyphenyl)pent-1-ene	phenols		low
acetaminophen mercapturate	acetamides; organic sulfide; phenols; S-substituted N-acetyl-L-cysteine	drug metabolite; human urinary metabolite; rat metabolite	low
adriamycinol	aminoglycoside; anthracycline antibiotic; aromatic ether; deoxy hexoside; p-quinones; phenols; polyol; tetracenequinones	cardiotoxic agent; drug metabolite	low
3-hydroxymandelic acid	2-hydroxy monocarboxylic acid; phenols	human metabolite	low
n-acetyltyrosine, (dl)-isomer	N-acetyl-amino acid; phenols; tyrosine derivative	human urinary metabolite	low
2-tyrosine	non-proteinogenic alpha-amino acid; phenols; phenylalanine derivative		low
2-amino-5-chlorophenol	monochlorobenzenes; phenols; primary amino compound		low
beta-peltatin	furonaphthodioxole; gamma-lactone; lignan; organic heterotetracyclic compound; phenols	antineoplastic agent; plant metabolite	low
alpha-peltatin	furonaphthodioxole; gamma-lactone; lignan; organic heterotetracyclic compound; phenols	antineoplastic agent; metabolite	low
laudanine	aromatic ether; benzylisoquinoline alkaloid; benzyltetrahydroisoquinoline; phenols; racemate		low
tyrphostin 8	phenols		low
4-hydroxymexiletine	aromatic ether; phenols		low
gamma-glutamyltyrosine	dicarboxylic acid; dipeptide; phenols; primary amino compound; secondary carboxamide	human metabolite	low
6-paradol	ketone; monomethoxybenzene; phenols		low
2-hydroxy-5-methoxybenzaldehyde	benzaldehydes; monomethoxybenzene; phenols		low
4-(4-hydroxyphenyl)-2-butanol	phenols		low
tetrangulol	p-quinones; phenols; tetraphenes	bacterial metabolite	low
terphenyllin	dimethoxybenzene; para-terphenyl; phenols	Aspergillus metabolite; mycotoxin	low
2,3-bis(4-hydroxyphenyl)-propionitrile	nitrile; phenols	estrogen receptor agonist	low
3-(3-hydroxyphenyl)-3-hydroxypropanoic acid	dihydroxy monocarboxylic acid; phenols	human urinary metabolite	low
sn 38	delta-lactone; phenols; pyranoindolizinoquinoline; tertiary alcohol	antineoplastic agent; apoptosis inducer; drug metabolite; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
ly 117018	1-benzothiophenes; aromatic ketone; N-alkylpyrrolidine; phenols	bone density conservation agent; estrogen receptor antagonist; estrogen receptor modulator	low
5-hydroxypropafenone	phenols		low
4'-hydroxydiclofenac	dichlorobenzene; monocarboxylic acid; phenols; secondary amino compound	allergen; drug metabolite	low
3-chloro-4-hydroxyphenylacetic acid	hydroxy monocarboxylic acid; monochlorobenzenes; phenols	mammalian metabolite	low
eseroline	phenols; pyrroloindole	human xenobiotic metabolite; opioid analgesic	low
hydrangenol	dihydroisocoumarins; phenols	anti-allergic agent; plant metabolite	low
maculosin	dipeptide; homodetic cyclic peptide; phenols; pyrrolopyrazine	metabolite	low
2-o-methylpyrogallol	methoxybenzenes; phenols		low
dopamine 3-o-sulfate	aryl sulfate; phenols; primary amino compound; zwitterion	human blood serum metabolite; human urinary metabolite	low
estriol-16 alpha-glucuronide	17beta-hydroxy steroid; 3-hydroxy steroid; beta-D-glucosiduronic acid; phenols; steroid glucosiduronic acid	human urinary metabolite	low
emodin anthrone	anthracenone; phenols	fungal metabolite	low
4'-demethylpodophyllotoxin	furonaphthodioxole; organic heterotetracyclic compound; phenols	metabolite	low
4'-demethylepipodophyllotoxin	furonaphthodioxole; organic heterotetracyclic compound; phenols	antineoplastic agent	low
dopamine 4-o-sulfate	aryl sulfate; phenols; primary amino compound; zwitterion	human blood serum metabolite; human urinary metabolite	low
rubimaillin	benzochromene; methyl ester; phenols	acyl-CoA:cholesterol acyltransferase 2 inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; neuroprotective agent; NF-kappaB inhibitor; plant metabolite	low
desvenlafaxine	cyclohexanols; phenols; tertiary amino compound	antidepressant; drug metabolite; marine xenobiotic metabolite	low
ay 25545	acetate ester; aromatic ether; C-glycosyl compound; naphthoisochromene; olefinic compound; phenols; tertiary amine	antimicrobial agent; antineoplastic agent; bacterial metabolite	low
tilivalline	indole alkaloid; indoles; phenols; pyrrolobenzodiazepine	bacterial metabolite; microtubule-stabilising agent; toxin	low
yakuchinone-a	ketone; monomethoxybenzene; phenols	antineoplastic agent; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; EC 1.14.13.39 (nitric oxide synthase) inhibitor; metabolite	low
cd 437	adamantanes; monocarboxylic acid; naphthoic acid; phenols	apoptosis inducer; retinoic acid receptor gamma agonist	low
aclacinomycin	aminoglycoside; anthracycline; deoxy hexoside; methyl ester; monosaccharide derivative; phenols; polyketide; tertiary alcohol; tetracenequinones; zwitterion	antimicrobial agent; antineoplastic agent; metabolite	low
n-methylserotonin	phenols; tryptamines	human metabolite; plant metabolite	low
endocrocin	monocarboxylic acid; phenols; trihydroxyanthraquinone	metabolite	low
actinodaphine	aporphine alkaloid; aromatic ether; organic heteropentacyclic compound; phenols; secondary amino compound	antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; plant metabolite; platelet aggregation inhibitor; topoisomerase inhibitor	low
sulochrin	benzophenones; carboxylic ester; phenols	metabolite	low
isohomovanillic acid	aromatic ether; phenols; phenylacetic acids	metabolite	low
3,5-diiodothyropropionic acid	aromatic ether; monocarboxylic acid; organoiodine compound; phenols		low
4-hydroxybenzyl isothiocyanate	phenols		low
4'-demethyldesoxypodophyllotoxin	furonaphthodioxole; gamma-lactone; lignan; methoxybenzenes; phenols	antineoplastic agent; antioxidant; immunosuppressive agent; plant metabolite	low
myricanone	aromatic ether; cyclic ketone; diarylheptanoid; methoxybenzenes; phenols	antineoplastic agent; plant metabolite	low
pannarin	aldehyde; aromatic ether; depsidones; organic heterotricyclic compound; organochlorine compound; phenols	antimicrobial agent; antineoplastic agent; apoptosis inducer; lichen metabolite	low
gingerdione	beta-diketone; monomethoxybenzene; phenols		low
etilefrine hydrochloride	phenols		low
8-gingerol	beta-hydroxy ketone; monomethoxybenzene; phenols		low
10-gingerol	beta-hydroxy ketone; monomethoxybenzene; phenols		low
pluviatolide	aromatic ether; benzodioxoles; butan-4-olide; lignan; phenols	plant metabolite	low
nordihydrocapsaicin	methoxybenzenes; phenols		low
erysodine	aromatic ether; diether; Erythrina alkaloid; organic heterotetracyclic compound; phenols	antiparasitic agent; nicotinic antagonist; phytogenic insecticide	low
isomhpg	methoxybenzenes; phenols		low
rubrofusarin B	aromatic ether; benzochromenone; naphtho-gamma-pyrone; phenols; polyketide	Aspergillus metabolite	low
top 53	furonaphthodioxole; gamma-lactone; organic heterotetracyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
2,5-dihydroxybenzyl alcohol	aromatic primary alcohol; phenols	antineoplastic agent; antioxidant; apoptosis inhibitor; fungal metabolite	low
n-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide	anilide fungicide; aromatic amide; dichlorobenzene; monocarboxylic acid amide; phenols	antifungal agrochemical; EC 1.14.13.72 (methylsterol monooxygenase) inhibitor; sterol biosynthesis inhibitor	low
deferasirox	benzoic acids; monocarboxylic acid; phenols; triazoles	iron chelator	low
fonsecin	aromatic ether; cyclic hemiketal; heptaketide; naphtho-gamma-pyrone; phenols	Aspergillus metabolite; marine metabolite	low
4-allyl-2,6-dimethoxyphenol	dimethoxybenzene; phenols; phenylpropanoid		low
lariciresinol	aromatic ether; lignan; oxolanes; phenols; primary alcohol	antifungal agent; plant metabolite	low
4-(2-Amino-1,3-thiazol-4-yl)phenol	phenols		low
maackiain	phenols; pterocarpans		low
2-methoxyestrone	17-oxo steroid; 3-hydroxy steroid; alicyclic ketone; aromatic ether; phenolic steroid; phenols	human metabolite; mouse metabolite	low
metoprolol tartrate	alcohol; phenols		low
abyssinone i	monohydroxyflavanone; phenols	apoptosis inhibitor; plant metabolite	low
abyssinone v	4'-hydroxyflavanones; phenols; trihydroxyflavanone	metabolite	low
oxyacanthine	bisbenzylisoquinoline alkaloid; isoquinolines; macrocycle; phenols; tertiary amino compound		low
cleomiscosin a	aromatic ether; delta-lactone; organic heterotricyclic compound; phenols; primary alcohol	anti-inflammatory agent; metabolite	low
pyochelin	monocarboxylic acid; phenols; thiazolidines	metabolite; siderophore	low
yersiniabactin	monocarboxylic acid; phenols; secondary alcohol; thiazolidines	bacterial metabolite; siderophore	low
sr 12813	organic phosphonate; phenols	pregnane X receptor agonist	low
mycophenolic acid	2-benzofurans; gamma-lactone; monocarboxylic acid; phenols	anticoronaviral agent; antimicrobial agent; antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; environmental contaminant; immunosuppressive agent; mycotoxin; Penicillium metabolite; xenobiotic	low
stigmatellin	aromatic ether; chromones; olefinic compound; phenols	bacterial metabolite; quinol oxidation site inhibitor	low
afimoxifene	phenols; tertiary amino compound	antineoplastic agent; estrogen receptor antagonist; metabolite	low
3-hydroxyhippuric acid	N-acylglycine; phenols	metabolite	low
aclarubicin	aminoglycoside; anthracycline; methyl ester; phenols; polyketide; tetracenequinones; trisaccharide derivative; zwitterion	antimicrobial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
teniposide	aromatic ether; beta-D-glucoside; cyclic acetal; furonaphthodioxole; gamma-lactone; monosaccharide derivative; phenols; thiophenes	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
chavibetol	methoxybenzenes; phenols		low
piperlactam s	alkaloid; aromatic ether; gamma-lactam; organic heterotetracyclic compound; phenols	anti-inflammatory agent; antioxidant; plant metabolite	low
2-hydroxycinnamic acid	2-coumaric acid; phenols	antioxidant; metabolite	low
2'-hydroxychalcone	chalcones; phenols	anti-inflammatory agent	low
6-(hexylthio)-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile	phenols		low
5-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one	methoxybenzenes; phenols		low
2-methoxy-6-[[(1-propyl-5-benzimidazolyl)amino]methyl]phenol	methoxybenzenes; phenols		low
2-methoxy-6-[[(1-methyl-2-benzimidazolyl)amino]methyl]phenol	methoxybenzenes; phenols		low
zucapsaicin	methoxybenzenes; phenols		low
4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (3-methylcyclohexyl) ester	methoxybenzenes; phenols		low
4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (4-methoxyphenyl)methyl ester	methoxybenzenes; phenols		low
2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile	methoxybenzenes; phenols		low
monastrol	enoate ester; ethyl ester; phenols; racemate; thioureas	antileishmanial agent; antimitotic; antineoplastic agent; EC 3.5.1.5 (urease) inhibitor	low
dezocine	phenols; primary amino compound	opioid analgesic	low
3-methoxy-4-hydroxyphenylglycol sulfate	alcohol; phenols		low
5-hydroxydiclofenac	dichlorobenzene; monocarboxylic acid; phenols; secondary amino compound	allergen; drug metabolite	low
4-hydroxyphenethylene glycol	phenols		low
5-hydroxybenzimidazole	benzimidazoles; phenols	bacterial metabolite; human metabolite; rat metabolite	low
n,o-didesmethylvenlafaxine	cyclohexanols; phenols; secondary amino compound	drug metabolite; marine xenobiotic metabolite	low
sb 415286	C-nitro compound; maleimides; monochlorobenzenes; phenols; secondary amino compound; substituted aniline	antioxidant; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; neuroprotective agent	low
1,3,5-tris(4-hydroxyphenyl)-4-propyl-1h-pyrazole	phenols; pyrazoles	estrogen receptor agonist	low
6-iodonordihydrocapsaicin	methoxybenzenes; phenols		low
3-(4-hydroxyphenyl)-1-propane	4-hydroxycinnamyl alcohol; phenols; phenylpropanoid	monolignol	low
sinapaldehyde	cinnamaldehydes; dimethoxybenzene; phenols	antifungal agent; plant metabolite	low
mycophenolate mofetil	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug	low
isobutrin	beta-D-glucoside; chalcones; monosaccharide derivative; phenols	anti-inflammatory agent; hepatoprotective agent; plant metabolite	low
euxanthone	phenols; xanthones	metabolite; plant metabolite	low
mangostin	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite	low
swerchirin	aromatic ether; phenols; xanthones	hypoglycemic agent; metabolite	low
shogaol	enone; monomethoxybenzene; phenols		low
4-hydroxychalcone	chalcones; phenols	antihypertensive agent; plant metabolite	low
4'-hydroxychalcone	chalcones; phenols	anti-inflammatory agent; antineoplastic agent	low
olvanil	methoxybenzenes; phenols		low
n-cinnamoyltyramine	cinnamamides; phenols; secondary carboxamide	allelochemical; antimicrobial agent; phytoalexin; platelet aggregation inhibitor	low
methyl brevifolincarboxylate	cyclic ketone; delta-lactone; organic heterotricyclic compound; phenols	EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; metabolite; platelet aggregation inhibitor; radical scavenger; vasodilator agent	low
3-deoxysappanchalcone	chalcones; monomethoxybenzene; phenols	metabolite	low
rhamnazin	aromatic ether; dimethoxyflavone; phenols; trihydroxyflavone	antineoplastic agent; plant metabolite	low
alpha-cyano-4-hydroxycinnamic acid	monohydroxycinnamic acid; nitrile; phenols	MALDI matrix material	low
macluraxanthone b	phenols; xanthones	anti-HIV agent; antineoplastic agent; metabolite	low
flavokawain b	chalcones; dimethoxybenzene; phenols	anti-inflammatory agent; antileishmanial agent; antineoplastic agent; apoptosis inducer; metabolite	low
lichexanthone	aromatic ether; phenols; xanthones	plant metabolite	low
alternariol	benzochromenone; phenols	EC 3.1.1.8 (cholinesterase) inhibitor; metabolite; mycotoxin	low
sorbicillin	phenols		low
decussatin	aromatic ether; phenols; xanthones	plant metabolite	low
gamma-mangostin	phenols; xanthones	antineoplastic agent; plant metabolite; protein kinase inhibitor	low
1,7-dihydroxy-4-methoxyxanthone	aromatic ether; phenols; xanthones	metabolite; plant metabolite	low
flavasperone	aromatic ether; naphtho-gamma-pyrone; phenols	acyl-CoA:cholesterol acyltransferase 2 inhibitor; antiviral agent; Aspergillus metabolite; marine metabolite	low
su 1498	enamide; monocarboxylic acid amide; nitrile; phenols; secondary carboxamide	vascular endothelial growth factor receptor antagonist	low
n-feruloylserotonin	aromatic ether; cinnamamides; hydroxyindoles; phenols; secondary carboxamide	plant metabolite	low
tyrphostin ag825	aromatic ether; benzothiazoles; enamide; nitrile; organic sulfide; phenols; primary carboxamide	epidermal growth factor receptor antagonist	low
eupomatenoid 6	benzofurans; phenols	anti-inflammatory agent; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; NF-kappaB inhibitor; plant metabolite	low
7-hydroxy-2-(n-n-propyl-n-(3-iodo-2'-propenyl)-amino)tetralin	organoiodine compound; phenols; tertiary amino compound; tetralins	dopamine agonist	low
monorden	cyclic ketone; enone; epoxide; macrolide antibiotic; monochlorobenzenes; phenols	antifungal agent; metabolite; tyrosine kinase inhibitor	low
cefatrizine	amino acid amide; carboxylic acid; cephalosporin; phenols; semisynthetic derivative; triazoles	antibacterial drug; EC 2.7.11.20 (elongation factor 2 kinase) inhibitor	low
sibiromycin	aminoglycoside antibiotic; hemiaminal; phenols; pyrrolobenzodiazepine	antineoplastic agent; bacterial metabolite	low
(8)-shogaol	enone; monomethoxybenzene; phenols		low
(10)-shogaol	enone; monomethoxybenzene; phenols		low
arvanil	methoxybenzenes; phenols		low
ro 25-6981	benzenes; phenols; piperidines; secondary alcohol; tertiary amino compound	anticonvulsant; antidepressant; neuroprotective agent; NMDA receptor antagonist	low
3-tyrosine	hydroxyphenylalanine; L-alpha-amino acid zwitterion; L-phenylalanine derivative; non-proteinogenic L-alpha-amino acid; phenols	plant metabolite	low
camostat	aromatic ether; phenols		low
jasplakinolide	cyclodepsipeptide; phenols	actin polymerisation inducer; animal metabolite; antifungal agent; antineoplastic agent; apoptosis inducer; marine metabolite; neuroprotective agent	low
capsiate	carboxylic ester; monomethoxybenzene; phenols	angiogenesis inhibitor; anti-allergic agent; anti-inflammatory agent; antioxidant; capsaicin receptor agonist; hypoglycemic agent; plant metabolite	low
fr 148083	aromatic ether; macrolide; phenols; secondary alcohol; secondary alpha-hydroxy ketone	antibacterial agent; antineoplastic agent; metabolite; NF-kappaB inhibitor	low
tmc-95a	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; bacterial metabolite; fungal metabolite; proteasome inhibitor	low
topopyrone c	naphthochromene; p-quinones; phenols	antimicrobial agent; antineoplastic agent; antiviral agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; Penicillium metabolite	low
pi103	aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
estin	1-benzofurans; ether; methyl ester; organochlorine compound; oxaspiro compound; phenols	Aspergillus metabolite; Penicillium metabolite	low
mdl 105725	methoxybenzenes; phenols		low
ustiloxin b	aromatic ether; heterodetic cyclic peptide; macrocycle; phenols; secondary alcohol; secondary carboxamide; sulfoxide	Aspergillus metabolite; microtubule-destabilising agent; mycotoxin	low
nidulalin a	methyl ester; phenols; xanthones	antimicrobial agent; antineoplastic agent; Penicillium metabolite	low
hypothemycin	aromatic ether; diol; enone; epoxide; macrolide; phenols; polyketide; secondary alpha-hydroxy ketone	antifungal agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; fungal metabolite	low
vernakalant	alcohol; phenols		low
elloramycin	alpha-L-rhamnoside; carboxylic ester; enol ether; enone; methyl ester; monosaccharide derivative; phenols; tertiary alpha-hydroxy ketone; tetracenomycin	antimicrobial agent; bacterial metabolite	low
arachidonoylserotonin	N-acylserotonin; phenols	anti-inflammatory agent; anticonvulsant; antioxidant; capsaicin receptor antagonist; EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor; human metabolite; signalling molecule	low
avenanthramide b	amidobenzoic acid; cinnamamides; monohydroxybenzoic acid; monomethoxybenzene; phenols; secondary carboxamide	antineoplastic agent; apoptosis inducer; phytoalexin	low
vilanterol	benzyl alcohols; dichlorobenzene; ether; phenols; secondary amino compound	beta-adrenergic agonist; bronchodilator agent	low
lactonamycin	gamma-lactone; organic heterohexacyclic compound; phenols; trideoxyhexose derivative	antibacterial agent; antimicrobial agent; metabolite	low
nigerloxin	aromatic ether; benzamides; benzoic acids; phenols; styrenes	antioxidant; Aspergillus metabolite; EC 1.1.1.21 (aldehyde reductase) inhibitor; lipoxygenase inhibitor; radical scavenger	low
1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one	diarylheptanoid; enone; phenols	plant metabolite	low
tmc-95b	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; fungal metabolite; proteasome inhibitor	low
1,7-bis(4-hydroxyphenyl)hepta-4E-6E-dien-3-one	diarylheptanoid; enone; phenols	plant metabolite	low
cardanol	phenols		low
glyceryl ferulate	1-monoglyceride; aromatic ether; enoate ester; phenols	antioxidant; plant metabolite; ultraviolet filter	low
laurinterol	organobromine compound; phenols; sesquiterpenoid	antibacterial agent; apoptosis inducer; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; metabolite	low
olodaterol	aromatic ether; benzoxazine; phenols; secondary alcohol; secondary amino compound	beta-adrenergic agonist; bronchodilator agent	low
diversonol	phenols; tertiary alcohol	antibacterial agent; metabolite	low
alloin	anthracenes; C-glycosyl compound; cyclic ketone; phenols	laxative; metabolite	low
sarpagine	indole alkaloid; phenols; primary alcohol; secondary amino compound; tertiary amino compound		low
1-O-feruloyl-beta-D-glucose	aromatic ether; beta-D-glucoside; cinnamate ester; phenols	antioxidant; plant metabolite	low
ligstroside	beta-D-glucoside; diester; methyl ester; phenols; pyrans; secoiridoid glycoside	antineoplastic agent; plant metabolite	low
shamixanthone	cyclic ketone; phenols; pyranoxanthene	metabolite	low
siphonazole	methoxybenzenes; phenols		low
vx-770	aromatic amide; monocarboxylic acid amide; phenols; quinolone	CFTR potentiator; orphan drug	low
4-[[(4S)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol	phenols		low
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methyl-1-piperidinyl)-1-propanone	methoxybenzenes; phenols		low
respirantin	benzamides; cyclodepsipeptide; formamides; phenols	antimicrobial agent; antineoplastic agent; metabolite	low
3,4-dihydroxyphenylethanol-elenolic acid dialdehyde	alcohol; phenols		low
cathestatin b	dicarboxylic acid monoamide; epoxide; monocarboxylic acid; phenols; primary amino compound	antimicrobial agent; cysteine protease inhibitor; Penicillium metabolite	low
diorcinol	aromatic ether; phenols	fungal metabolite; marine metabolite; metabolite	low
n-trans-feruloyloctopamine	methoxybenzenes; phenols		low
marinopyrrole a	aromatic ketone; organochlorine compound; phenols; pyrroles	antibacterial agent; antimicrobial agent; antineoplastic agent; bacterial metabolite; marine metabolite	low
chondramide c	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
debromoaplysiatoxin	aplysiatoxins; cyclic hemiketal; ether; organic heterotricyclic compound; phenols; secondary alcohol; spiroketal	algal metabolite; carcinogenic agent; cyanotoxin; marine metabolite; protein kinase C agonist	low
(E)-5-hydroxy-6-(3-methylbut-2-enyl)-2-(pent-1-enyl)benzofuran-4-carbaldehyde	1-benzofurans; aldehyde; phenols	Aspergillus metabolite; Chaetomium metabolite; radical scavenger	low
1-(4-hydroxyphenyl)-7-phenyl-(6E)-hept-6-en-3-one	diarylheptanoid; ketone; phenols	plant metabolite	low
hordatine a	aromatic ether; benzofurans; dicarboxylic acid diamide; guanidines; phenols	adrenergic antagonist; metabolite	low
chondramide a	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
quinolobactin	aromatic ether; monohydroxyquinoline; phenols; quinolinemonocarboxylic acid	bacterial metabolite; siderophore	low
novobiocin	carbamate ester; ether; hexoside; hydroxycoumarin; monocarboxylic acid amide; monosaccharide derivative; phenols	antibacterial agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Escherichia coli metabolite; hepatoprotective agent	low
ilicicolin h	aromatic ketone; carbobicyclic compound; ilicicolin; monohydroxypyridine; octahydronaphthalenes; phenols; pyridone	antimicrobial agent; mitochondrial respiratory-chain inhibitor	low
naloxegol	aromatic ether; organic heteropentacyclic compound; phenols; polyether; tertiary alcohol	cathartic; mu-opioid receptor antagonist	low
fertaric acid	aromatic ether; cinnamate ester; dicarboxylic acid; phenols; tetraric acid derivative		low
callipeltin a	cyclodepsipeptide; guanidines; lactone; oligopeptide; phenols	anti-HIV-1 agent; antifungal agent; metabolite	low
opt 80	carboxylic ester; glycoside; macrolide antibiotic; organochlorine compound; phenols	antibacterial drug; bacterial metabolite; EC 2.7.7.6 (RNA polymerase) inhibitor	low
ML355	benzothiazoles; monomethoxybenzene; phenols; secondary amino compound; substituted aniline; sulfonamide	EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; platelet aggregation inhibitor	low
acarbose	chondramide; indoles; organochlorine compound; phenols	antineoplastic agent; bacterial metabolite	low
pf-06687252	azabicycloalkane; enone; phenols; pyridines		low
chondramide d	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
biliatresone	aromatic ether; aromatic ketone; benzodioxoles; enone; phenols	plant metabolite; toxin	low
can 508	aromatic amine; monoazo compound; phenols; pyrazoles	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
nu 1025	phenols; quinazolines	EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	low
quininib	phenols; styrylquinoline	angiogenesis inhibitor	low
pp242	aromatic amine; biaryl; hydroxyindoles; phenols; primary amino compound; pyrazolopyrimidine	antineoplastic agent; mTOR inhibitor	low
dehydroluciferin	1,3-thiazolemonocarboxylic acid; benzothiazoles; biaryl; phenols	animal metabolite; luciferin	low
sotorasib	acrylamides; methylpyridines; monofluorobenzenes; N-acylpiperazine; phenols; pyridopyrimidine; tertiary amino compound; tertiary carboxamide	antineoplastic agent	low
tilimycin	phenols; pyrrolobenzodiazepine	alkylating agent; apoptosis inducer; bacterial metabolite; toxin	low
3-chloroalanine	chloroalanine; non-proteinogenic alpha-amino acid; organochlorine compound		low
phosphoserine	non-proteinogenic alpha-amino acid; O-phosphoamino acid; serine derivative	human metabolite	low
2-amino-3-ketobutyrate	3-oxo monocarboxylic acid; non-proteinogenic alpha-amino acid		low
2,3-diaminopropionic acid	alanine derivative; amino acid zwitterion; beta-amino acid; diamino acid; non-proteinogenic alpha-amino acid	Escherichia coli metabolite	low
2-aminoadipic acid	amino dicarboxylic acid; dicarboxylic fatty acid; non-proteinogenic alpha-amino acid	Caenorhabditis elegans metabolite; mammalian metabolite	low
2,4-diaminobutyric acid	diamino acid; gamma-amino acid; non-proteinogenic alpha-amino acid		low
1-aminocyclopropane-1-carboxylic acid	amino acid zwitterion; monocarboxylic acid; non-proteinogenic alpha-amino acid	ethylene releasers; plant metabolite	low
dihydroxyphenylalanine	hydroxyphenylalanine; non-proteinogenic alpha-amino acid; tyrosine derivative	human metabolite	low
kynurenine	aromatic ketone; non-proteinogenic alpha-amino acid; substituted aniline	human metabolite	low
thyroxine	2-halophenol; amino acid zwitterion; iodophenol; iodothyronine; non-proteinogenic alpha-amino acid; tyrosine derivative	mitogen	low
2-amino-5-phosphonovalerate	non-proteinogenic alpha-amino acid	NMDA receptor antagonist	low
alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid	non-proteinogenic alpha-amino acid		low
ibotenic acid	non-proteinogenic alpha-amino acid	neurotoxin	low
cycloleucine	non-proteinogenic alpha-amino acid	EC 2.5.1.6 (methionine adenosyltransferase) inhibitor	low
homarine	non-proteinogenic alpha-amino acid		low
2-amino-3-phosphonopropionic acid	alanine derivative; non-proteinogenic alpha-amino acid; phosphonic acids	human metabolite; metabotropic glutamate receptor antagonist	low
2-phenylglycine	non-proteinogenic alpha-amino acid	human metabolite	low
p-fluorophenylalanine	fluoroamino acid; monofluorobenzenes; non-proteinogenic alpha-amino acid; phenylalanine derivative		low
penicillamine	non-proteinogenic alpha-amino acid; thiol		low
penicillamine	non-proteinogenic alpha-amino acid; penicillamine	antirheumatic drug; chelator; copper chelator; drug allergen	low
iminodiacetic acid	amino dicarboxylic acid; glycine derivative; non-proteinogenic alpha-amino acid	chelator	low
2-fluorophenylalanine	monofluorobenzenes; non-proteinogenic alpha-amino acid; phenylalanine derivative		low
5-fluorotryptophan	non-proteinogenic alpha-amino acid; organofluorine compound; tryptophan derivative		low
thiazolidine-4-carboxylic acid	alpha-amino acid zwitterion; non-proteinogenic alpha-amino acid; sulfur-containing amino acid; thiazolidinemonocarboxylic acid	antidote; antioxidant; hepatoprotective agent	low
3-cyanoalanine	alanine derivative; aliphatic nitrile; non-proteinogenic alpha-amino acid		low
methionine sulfoximine	methionine derivative; non-proteinogenic alpha-amino acid; sulfoximide		low
buthionine sulfoximine	diastereoisomeric mixture; homocysteines; non-proteinogenic alpha-amino acid; sulfoximide	EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor; ferroptosis inducer	low
cysteic acid	alanine derivative; amino sulfonic acid; carboxyalkanesulfonic acid; cysteine derivative; non-proteinogenic alpha-amino acid	animal metabolite	low
quisqualic acid	non-proteinogenic alpha-amino acid		low
cilazaprilat	non-proteinogenic alpha-amino acid		low
3-hydroxynorvaline	non-proteinogenic alpha-amino acid; non-proteinogenic amino acid derivative		low
sinefungin	adenosines; non-proteinogenic alpha-amino acid	antifungal agent; antimicrobial agent	low
n-phenylglycine	non-proteinogenic alpha-amino acid	allergen	low
selfotel	non-proteinogenic alpha-amino acid		low
2-(methylamino)isobutyric acid	alanine derivative; alpha-amino acid zwitterion; non-proteinogenic alpha-amino acid; secondary amino compound	human urinary metabolite	low
3-fluorotyrosine	fluoroamino acid; fluorophenol; non-proteinogenic alpha-amino acid; tyrosine derivative		low
triazolealanine	non-proteinogenic alpha-amino acid; triazoles		low
5-methyltryptophan	non-proteinogenic alpha-amino acid; tryptophan derivative		low
4-methyleneglutamic acid	non-proteinogenic alpha-amino acid		low
1-methyltryptophan	non-proteinogenic alpha-amino acid; tryptophan derivative	antineoplastic agent; EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor	low
alpha-aminopimelic acid	amino dicarboxylic acid; non-proteinogenic alpha-amino acid	bacterial metabolite	low
lanthionine	alanine derivative; non-proteinogenic alpha-amino acid; organic sulfide	bacterial metabolite	low
6-hydroxydopa	non-proteinogenic alpha-amino acid		low
dityrosine	biphenyls; non-proteinogenic alpha-amino acid; tyrosine derivative	biomarker	low
selenomethylselenocysteine	non-proteinogenic alpha-amino acid; selenocysteines	antineoplastic agent; human metabolite	low
dehydroalanine	2,3-dehydroamino acid; alpha,beta-unsaturated monocarboxylic acid; amino acid zwitterion; enamine; non-proteinogenic alpha-amino acid	alkylating agent; human metabolite; mouse metabolite	low
(tetrazol-5-yl)glycine	non-proteinogenic alpha-amino acid		low
delta-n-hydroxyornithine	amino acid zwitterion; hydroxylamines; L-ornithine derivative; non-proteinogenic alpha-amino acid		low
melagatran	azetidines; carboxamidine; dicarboxylic acid monoamide; non-proteinogenic alpha-amino acid; secondary amino compound	anticoagulant; EC 3.4.21.5 (thrombin) inhibitor; serine protease inhibitor	low
3-nitrotyrosine	2-nitrophenols; C-nitro compound; nitrotyrosine; non-proteinogenic alpha-amino acid		low
5',5',5'-trifluoroleucine	leucine derivative; non-proteinogenic alpha-amino acid; organofluorine compound		low
azaleucine	alanine derivative; leucine derivative; non-proteinogenic alpha-amino acid; tertiary amino compound		low
2-amino-3,3-dimethylbutanoic acid	non-proteinogenic alpha-amino acid	metabolite	low
cucumopine	non-proteinogenic alpha-amino acid		low
cucurbitine	non-proteinogenic alpha-amino acid		low
temocaprilat	non-proteinogenic alpha-amino acid		low
alpha-methyl-4-carboxyphenylglycine	non-proteinogenic alpha-amino acid	metabotropic glutamate receptor antagonist	low
serine ethanolamine phosphate	amino acid zwitterion; non-proteinogenic alpha-amino acid; O-phosphoamino acid; phosphoethanolamine; serine derivative		low
indicaxanthin	non-proteinogenic alpha-amino acid		low
thermozymocidin	alpha-amino fatty acid; hydroxy monocarboxylic acid; non-proteinogenic alpha-amino acid; sphingoid	antifungal agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor; fungal metabolite; immunosuppressive agent	low
argpyrimidine	hydroxypyrimidine; L-arginine derivative; non-proteinogenic alpha-amino acid	epitope	low
4-formylaminooxyvinylglycine	non-proteinogenic alpha-amino acid	metabolite	low

Substance	Classes	Roles	Relationship Strength
citric acid, anhydrous	tricarboxylic acid	antimicrobial agent; chelator; food acidity regulator; fundamental metabolite	low
fosmidomycin	hydroxamic acid; phosphonic acids	antimicrobial agent; bacterial metabolite; EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor	low
chlorocresol	hydroxytoluene; monochlorobenzenes	antimicrobial agent; disinfectant; ryanodine receptor agonist	low
bromodiphenhydramine	organobromine compound; tertiary amino compound	antimicrobial agent; H1-receptor antagonist; muscarinic antagonist	low
ciprofloxacin	aminoquinoline; cyclopropanes; fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone; zwitterion	antibacterial drug; antiinfective agent; antimicrobial agent; DNA synthesis inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; environmental contaminant; topoisomerase IV inhibitor; xenobiotic	low
clioquinol	monohydroxyquinoline; organochlorine compound; organoiodine compound	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; antiprotozoal drug; chelator; copper chelator	low
embelin	dihydroxy-1,4-benzoquinones	antimicrobial agent; antineoplastic agent; hepatitis C protease inhibitor; plant metabolite	low
lomefloxacin	fluoroquinolone antibiotic; N-arylpiperazine; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antimicrobial agent; antitubercular agent; photosensitizing agent	low
metronidazole	C-nitro compound; imidazoles; primary alcohol	antiamoebic agent; antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; environmental contaminant; prodrug; radiosensitizing agent; xenobiotic	low
nalidixic acid	1,8-naphthyridine derivative; monocarboxylic acid; quinolone antibiotic	antibacterial drug; antimicrobial agent; DNA synthesis inhibitor	low
oxolinic acid	aromatic carboxylic acid; organic heterotricyclic compound; oxacycle; quinolinemonocarboxylic acid; quinolone antibiotic	antibacterial drug; antifungal agent; antiinfective agent; antimicrobial agent; enzyme inhibitor	low
oxyphenbutazone	phenols; pyrazolidines	antimicrobial agent; antineoplastic agent; antipyretic; drug metabolite; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic metabolite	low
patulin	furopyran; gamma-lactone; lactol	antimicrobial agent; Aspergillus metabolite; carcinogenic agent; mutagen; mycotoxin; Penicillium metabolite	low
sulfadiazine	pyrimidines; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; antimicrobial agent; antiprotozoal drug; coccidiostat; drug allergen; EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; xenobiotic	low
streptonigrin	pyridines; quinolone	antimicrobial agent; antineoplastic agent	low
sulfacetamide	N-sulfonylcarboxamide; substituted aniline	antibacterial drug; antiinfective agent; antimicrobial agent; EC 2.5.1.15 (dihydropteroate synthase) inhibitor	low
sulfadimethoxine	aromatic ether; pyrimidines; substituted aniline; sulfonamide antibiotic; sulfonamide	antiinfective agent; antimicrobial agent; drug allergen; environmental contaminant; xenobiotic	low
sulfamethazine	pyrimidines; sulfonamide antibiotic; sulfonamide	antibacterial drug; antiinfective agent; antimicrobial agent; carcinogenic agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; ligand; xenobiotic	low
sulfamethizole	sulfonamide antibiotic; sulfonamide; thiadiazoles	antiinfective agent; antimicrobial agent; drug allergen; EC 2.5.1.15 (dihydropteroate synthase) inhibitor	low
sulfamethoxazole	isoxazoles; substituted aniline; sulfonamide antibiotic; sulfonamide	antibacterial agent; antiinfective agent; antimicrobial agent; drug allergen; EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor; EC 2.5.1.15 (dihydropteroate synthase) inhibitor; environmental contaminant; epitope; P450 inhibitor; xenobiotic	low
gatifloxacin	N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone antibiotic; quinolone	antiinfective agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
chloramphenicol	C-nitro compound; carboxamide; diol; organochlorine compound	antibacterial drug; antimicrobial agent; Escherichia coli metabolite; geroprotector; Mycoplasma genitalium metabolite; protein synthesis inhibitor	low
allyl isothiocyanate	alkenyl isothiocyanate; isothiocyanate	antimicrobial agent; antineoplastic agent; apoptosis inducer; lachrymator; metabolite	low
cephalothin	azabicycloalkene; beta-lactam antibiotic allergen; carboxylic acid; cephalosporin; semisynthetic derivative; thiophenes	antibacterial drug; antimicrobial agent	low
methylene blue	organic chloride salt	acid-base indicator; antidepressant; antimalarial; antimicrobial agent; antioxidant; cardioprotective agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 4.6.1.2 (guanylate cyclase) inhibitor; fluorochrome; histological dye; neuroprotective agent; physical tracer	low
linalool	monoterpenoid; tertiary alcohol	antimicrobial agent; fragrance; plant metabolite; volatile oil component	low
propylparaben	benzoate ester; paraben; phenols	antifungal agent; antimicrobial agent	low
alpha phellandrene	cyclohexadiene; phellandrene	antimicrobial agent; plant metabolite; volatile oil component	low
triclocarban	dichlorobenzene; monochlorobenzenes; phenylureas	antimicrobial agent; antiseptic drug; disinfectant; environmental contaminant; xenobiotic	low
liriodenine	alkaloid antibiotic; cyclic ketone; organic heteropentacyclic compound; oxacycle; oxoaporphine alkaloid	antifungal agent; antimicrobial agent; antineoplastic agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; metabolite	low
carvacrol	botanical anti-fungal agent; p-menthane monoterpenoid; phenols	agrochemical; antimicrobial agent; flavouring agent; TRPA1 channel agonist; volatile oil component	low
hadacidin	aldehyde; monocarboxylic acid; N-hydroxy-alpha-amino-acid	antimicrobial agent; antineoplastic agent; Penicillium metabolite; teratogenic agent	low
sulfamoxole	oxazole; sulfonamide antibiotic; sulfonamide	antimicrobial agent; drug allergen	low
vancomycin	glycopeptide	antibacterial drug; antimicrobial agent; bacterial metabolite	low
spectinomycin	cyclic acetal; cyclic hemiketal; cyclic ketone; pyranobenzodioxin; secondary alcohol; secondary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite	low
2-methoxy-1,4-naphthoquinone	1,4-naphthoquinones; enol ether	antimicrobial agent; metabolite; plant metabolite	low
pentadecanal	2,3-saturated fatty aldehyde; long-chain fatty aldehyde	antimicrobial agent; plant metabolite; volatile oil component	low
1-octen-3-ol	alkenyl alcohol; medium-chain fatty alcohol	antimicrobial agent; fungal metabolite; insect attractant; volatile oil component	low
cephaloglycin	beta-lactam antibiotic allergen; cephalosporin	antimicrobial agent	low
streptomycin	antibiotic antifungal drug; antibiotic fungicide; streptomycins	antibacterial drug; antifungal agrochemical; antimicrobial agent; antimicrobial drug; bacterial metabolite; protein synthesis inhibitor	low
nitroxoline	C-nitro compound; monohydroxyquinoline	antifungal agent; antiinfective agent; antimicrobial agent; renal agent	low
mitomycin a	ether; mitomycin	alkylating agent; antimicrobial agent; antineoplastic agent; toxin	low
thiamphenicol	monocarboxylic acid amide; sulfone	antimicrobial agent; immunosuppressive agent	low
streptozocin	N-acylglucosamine; N-nitrosoureas	antimicrobial agent; antineoplastic agent; DNA synthesis inhibitor; metabolite	low
ribostamycin	amino cyclitol glycoside; aminoglycoside antibiotic	antibacterial drug; antimicrobial agent; metabolite	low
5-chloro-2-methyl-4-isothiazolin-3-one	1,2-thiazoles; organochlorine compound	antimicrobial agent; environmental contaminant; xenobiotic	low
nigericin	polycyclic ether	antibacterial agent; antimicrobial agent; bacterial metabolite; potassium ionophore	low
tobramycin	amino cyclitol glycoside	antibacterial agent; antimicrobial agent; toxin	low
amikacin	alpha-D-glucoside; amino cyclitol glycoside; aminoglycoside; carboxamide	antibacterial drug; antimicrobial agent; nephrotoxin	low
imidazolidinyl urea	ureas	antimicrobial agent	low
2-methyl-4-isothiazolin-3-one	1,2-thiazoles	antifouling biocide; antifungal agent; antimicrobial agent	low
epirubicin	aminoglycoside; anthracycline antibiotic; anthracycline; deoxy hexoside; monosaccharide derivative; p-quinones; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	antimicrobial agent; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
spectinomycin dihydrochloride	hydrochloride	antibacterial drug; antimicrobial agent	low
propamidine	aromatic ether; guanidines; polyether	antimicrobial agent; antiseptic drug	low
hexamidine	aromatic ether; guanidines; polyether	antimicrobial agent; antiseptic drug	low
sinefungin	adenosines; non-proteinogenic alpha-amino acid	antifungal agent; antimicrobial agent	low
propamidine isethionate	guanidinium salt; organosulfonate salt	antimicrobial agent; antiseptic drug	low
lupulon	beta-bitter acid	angiogenesis inhibitor; antimicrobial agent; antineoplastic agent; apoptosis inducer	low
lomefloxacin hydrochloride	hydrochloride	antimicrobial agent; antitubercular agent; photosensitizing agent	low
arbekacin	aminoglycoside; kanamycins	antibacterial agent; antibacterial drug; antimicrobial agent; protein synthesis inhibitor	low
enrofloxacin	cyclopropanes; N-alkylpiperazine; N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone	antibacterial agent; antimicrobial agent; antineoplastic agent	low
vexibinol	(2S)-flavan-4-one; 4'-hydroxyflavanones; tetrahydroxyflavanone	antimalarial; antimicrobial agent; antioxidant; plant metabolite	low
furanomycin	dihydrofuran; non-proteinogenic L-alpha-amino acid	antibacterial agent; antimicrobial agent; bacterial metabolite	low
benzoylmetronidazole	benzoate ester	antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; prodrug	low
primin	1,4-benzoquinones	allergen; antifeedant; antimicrobial agent; hapten; metabolite	low
tosufloxacin, 4-toluene sulfonate	racemate	antiinfective agent; antimicrobial agent; DNA synthesis inhibitor; hepatotoxic agent; topoisomerase IV inhibitor	low
1-phenazinecarboxylic acid	aromatic carboxylic acid; monocarboxylic acid; phenazines	antifungal agent; antimicrobial agent; bacterial metabolite	low
florfenicol	organochlorine compound; organofluorine compound; secondary alcohol; secondary carboxamide; sulfone	antimicrobial agent	low
cubebin	benzodioxoles; cyclic acetal; lactol; lignan; secondary alcohol	analgesic; anti-inflammatory agent; antimicrobial agent; histamine antagonist; plant metabolite; trypanocidal drug	low
olivomycin a	olivomycin; secondary alpha-hydroxy ketone	antimicrobial agent	low
tazobactam	penicillanic acids; triazoles	antiinfective agent; antimicrobial agent; EC 3.5.2.6 (beta-lactamase) inhibitor	low
ay 25545	acetate ester; aromatic ether; C-glycosyl compound; naphthoisochromene; olefinic compound; phenols; tertiary amine	antimicrobial agent; antineoplastic agent; bacterial metabolite	low
3,3'-neotrehalosadiamine	amino disaccharide; glycosyl glycoside derivative	antimicrobial agent; metabolite	low
aclacinomycin	aminoglycoside; anthracycline; deoxy hexoside; methyl ester; monosaccharide derivative; phenols; polyketide; tertiary alcohol; tetracenequinones; zwitterion	antimicrobial agent; antineoplastic agent; metabolite	low
i-677	L-serine derivative; non-proteinogenic L-alpha-amino acid	antimetabolite; antimicrobial agent; antineoplastic agent; metabolite	low
pannarin	aldehyde; aromatic ether; depsidones; organic heterotricyclic compound; organochlorine compound; phenols	antimicrobial agent; antineoplastic agent; apoptosis inducer; lichen metabolite	low
sclareol	labdane diterpenoid	antifungal agent; antimicrobial agent; apoptosis inducer; fragrance; plant metabolite	low
enniatin b	enniatin	antimicrobial agent	low
bisdechlorogeodin	1-benzofurans; cyclohexadiene; methyl ester; oxaspiro compound	antimicrobial agent	low
ml 236a	2-pyranones; carbobicyclic compound; hexahydronaphthalenes; polyketide; secondary alcohol	antiatherosclerotic agent; anticholesteremic drug; antilipemic drug; antimicrobial agent; EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor; fungal metabolite	low
chloroorienticin b	cyclic ether; glycopeptide; heterodetic cyclic peptide; monosaccharide derivative; organochlorine compound; polyphenol	antimicrobial agent; bacterial metabolite	low
fumagillol	secondary alcohol; sesquiterpenoid; spiro-epoxide	antimicrobial agent	low
anisomycin	monohydroxypyrrolidine; organonitrogen heterocyclic antibiotic	anticoronaviral agent; antimicrobial agent; antineoplastic agent; antiparasitic agent; bacterial metabolite; DNA synthesis inhibitor; protein synthesis inhibitor	low
acivicin	isoxazoles; non-proteinogenic L-alpha-amino acid; organochlorine compound	antileishmanial agent; antimetabolite; antimicrobial agent; antineoplastic agent; EC 2.3.2.2 (gamma-glutamyltransferase) inhibitor; glutamine antagonist; metabolite	low
puromycin	puromycins	antiinfective agent; antimicrobial agent; antineoplastic agent; EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor; EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor; nucleoside antibiotic; protein synthesis inhibitor	low
silver sulfadiazine	pyrimidines; silver salt; sulfonamidate	antibacterial drug; antimicrobial agent	low
mycophenolic acid	2-benzofurans; gamma-lactone; monocarboxylic acid; phenols	anticoronaviral agent; antimicrobial agent; antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; environmental contaminant; immunosuppressive agent; mycotoxin; Penicillium metabolite; xenobiotic	low
fosfomycin	epoxide; phosphonic acids	antimicrobial agent; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor	low
aclarubicin	aminoglycoside; anthracycline; methyl ester; phenols; polyketide; tetracenequinones; trisaccharide derivative; zwitterion	antimicrobial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
aphidicolin	tetracyclic diterpenoid	antimicrobial agent; antimitotic; antineoplastic agent; antiviral drug; apoptosis inducer; Aspergillus metabolite; DNA synthesis inhibitor; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; fungal metabolite	low
azaserine	carboxylic ester; diazo compound; L-serine derivative; non-proteinogenic L-alpha-amino acid	antifungal agent; antimetabolite; antimicrobial agent; antineoplastic agent; glutamine antagonist; immunosuppressive agent; metabolite	low
antofine	alkaloid antibiotic; alkaloid; aromatic ether; organic heteropentacyclic compound	angiogenesis inhibitor; anti-inflammatory agent; antimicrobial agent; antineoplastic agent; antiviral agent; phytotoxin; plant metabolite	low
cannabidiol	olefinic compound; phytocannabinoid; resorcinols	antimicrobial agent; plant metabolite	low
lincomycin	carbohydrate-containing antibiotic; L-proline derivative; monocarboxylic acid amide; pyrrolidinecarboxamide; S-glycosyl compound	antimicrobial agent; bacterial metabolite	low
valinomycin	cyclodepsipeptide; macrocycle	antimicrobial agent; antiviral agent; bacterial metabolite; potassium ionophore	low
sf 2370	bridged compound; gamma-lactam; methyl ester; organic heterooctacyclic compound	antimicrobial agent; bacterial metabolite; EC 2.7.11.13 (protein kinase C) inhibitor; tropomyosin-related kinase B receptor antagonist	low
chuangxinmycin	indole alkaloid; monocarboxylic acid; thiinoindole	antibacterial agent; antimicrobial agent; bacterial metabolite; EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor	low
telavancin	glycopeptide	antibacterial drug; antimicrobial agent	low
apramycin	2-deoxystreptamine derivative; aminoglycoside; organic heterobicyclic compound	antibacterial drug; antimicrobial agent	low
fraxetin	aromatic ether; hydroxycoumarin	anti-inflammatory agent; antibacterial agent; antimicrobial agent; antioxidant; apoptosis inducer; apoptosis inhibitor; Arabidopsis thaliana metabolite; hepatoprotective agent; hypoglycemic agent	low
quercetin 3-o-methyl ether	monomethoxyflavone; tetrahydroxyflavone	antimicrobial agent; metabolite	low
galangin	7-hydroxyflavonol; trihydroxyflavone	antimicrobial agent; EC 3.1.1.3 (triacylglycerol lipase) inhibitor; plant metabolite	low
mangostin	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite	low
maytansine	alpha-amino acid ester; carbamate ester; epoxide; maytansinoid; organic heterotetracyclic compound; organochlorine compound	antimicrobial agent; antimitotic; antineoplastic agent; plant metabolite; tubulin modulator	low
cerulenin	epoxide; monocarboxylic acid amide	antifungal agent; antiinfective agent; antilipemic drug; antimetabolite; antimicrobial agent; fatty acid synthesis inhibitor	low
acetylspiramycin	acetate ester; aldehyde; disaccharide derivative; ether; macrolide; tertiary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite	low
ly 163892	carbacephem; zwitterion	antibacterial drug; antimicrobial agent	low
geldanamycin	1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound	antimicrobial agent; antineoplastic agent; antiviral agent; cysteine protease inhibitor; Hsp90 inhibitor	low
herbimycin	1,4-benzoquinones; lactam; macrocycle	antimicrobial agent; apoptosis inducer; herbicide; Hsp90 inhibitor; tyrosine kinase inhibitor	low
n-cinnamoyltyramine	cinnamamides; phenols; secondary carboxamide	allelochemical; antimicrobial agent; phytoalexin; platelet aggregation inhibitor	low
reumycin	carbonyl compound; pyrimidotriazine	antimicrobial agent; antineoplastic agent; bacterial metabolite	low
bialaphos	phosphinic acids; tripeptide	antimicrobial agent; bacterial metabolite	low
rifamycin sv	acetate ester; cyclic ketal; lactam; macrocycle; organic heterotetracyclic compound; polyphenol; rifamycins	antimicrobial agent; antitubercular agent; bacterial metabolite	low
mastoparan	mastoparans; peptidyl amide	antimicrobial agent	low
sulfacetamide sodium	hydrate; organic sodium salt	antiinfective agent; antimicrobial agent; EC 2.5.1.15 (dihydropteroate synthase) inhibitor	low
rifaximin	acetate ester; cyclic ketal; lactam; macrocycle; organic heterohexacyclic compound; rifamycins; semisynthetic derivative	antimicrobial agent; gastrointestinal drug; orphan drug	low
germacrone	germacrane sesquiterpenoid; olefinic compound	androgen antagonist; anti-inflammatory agent; antifeedant; antifungal agent; antimicrobial agent; antineoplastic agent; antioxidant; antitussive; antiviral agent; apoptosis inducer; autophagy inducer; hepatoprotective agent; insecticide; neuroprotective agent; plant metabolite; volatile oil component	low
piericidin a	aromatic ether; methylpyridines; monohydroxypyridine; secondary allylic alcohol	antimicrobial agent; bacterial metabolite; EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor; mitochondrial respiratory-chain inhibitor	low
manumycin	enamide; epoxide; organic heterobicyclic compound; polyketide; secondary carboxamide; tertiary alcohol	antiatherosclerotic agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; EC 1.8.1.9 (thioredoxin reductase) inhibitor; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; marine metabolite	low
thermozymocidin	alpha-amino fatty acid; hydroxy monocarboxylic acid; non-proteinogenic alpha-amino acid; sphingoid	antifungal agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor; fungal metabolite; immunosuppressive agent	low
demycarosylturimycin h	aldehyde; disaccharide derivative; ether; macrolide; tertiary amino compound	antibacterial drug; antimicrobial agent; bacterial metabolite	low
asukamycin	enamide; epoxide; organic heterobicyclic compound; polyketide; secondary carboxamide; tertiary alcohol	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; bacterial metabolite	low
kalimantacin a	alpha,beta-unsaturated monocarboxylic acid; carbamate ester; fatty acid derivative; secondary carboxamide	antibacterial agent; antimicrobial agent; bacterial metabolite	low
cefluprenam	cephalosporin; thiadiazoles	antimicrobial agent	low
platensimycin	aromatic amide; cyclic ether; cyclic ketone; dihydroxybenzoic acid; monocarboxylic acid amide; polycyclic cage	antibacterial agent; antimicrobial agent; bacterial metabolite; EC 2.3.1.85 (fatty acid synthase) inhibitor	low
fumagillin	antibiotic antifungal drug; carboxylic ester; dicarboxylic acid monoester; meroterpenoid; organooxygen heterocyclic antibiotic; spiro-epoxide	angiogenesis inhibitor; antibacterial drug; antimicrobial agent; antiprotozoal drug; fungal metabolite; methionine aminopeptidase 2 inhibitor	low
gemifloxacin	1,8-naphthyridine derivative; fluoroquinolone antibiotic; monocarboxylic acid; quinolone antibiotic	antibacterial drug; antimicrobial agent; topoisomerase IV inhibitor	low
gemifloxacin mesylate	methanesulfonate salt	antimicrobial agent; topoisomerase IV inhibitor	low
avibactam	azabicycloalkane; hydroxylamine O-sulfonic acid; monocarboxylic acid amide; ureas	antibacterial drug; antimicrobial agent; EC 3.5.2.6 (beta-lactamase) inhibitor	low
ppi-0903	1,3-thiazoles; cephalosporin; iminium betaine; organic phosphoramidate; oxime O-ether; thiadiazoles	antibacterial drug; antimicrobial agent; prodrug	low
tmc-95a	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; bacterial metabolite; fungal metabolite; proteasome inhibitor	low
topopyrone c	naphthochromene; p-quinones; phenols	antimicrobial agent; antineoplastic agent; antiviral agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; Penicillium metabolite	low
monacolin j	2-pyranones; carbobicyclic compound; hexahydronaphthalenes; polyketide; secondary alcohol	antimicrobial agent; EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor; fungal metabolite	low
nidulalin a	methyl ester; phenols; xanthones	antimicrobial agent; antineoplastic agent; Penicillium metabolite	low
elloramycin	alpha-L-rhamnoside; carboxylic ester; enol ether; enone; methyl ester; monosaccharide derivative; phenols; tertiary alpha-hydroxy ketone; tetracenomycin	antimicrobial agent; bacterial metabolite	low
arisugacin	aromatic ether; delta-lactone; enone; organic heterotetracyclic compound; tertiary alcohol	antimicrobial agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite; Penicillium metabolite	low
lactonamycin	gamma-lactone; organic heterohexacyclic compound; phenols; trideoxyhexose derivative	antibacterial agent; antimicrobial agent; metabolite	low
tmc-95b	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; fungal metabolite; proteasome inhibitor	low
fr 901464	acetate ester; cyclic hemiketal; monocarboxylic acid amide; pyrans; spiro-epoxide	antimicrobial agent; antineoplastic agent; bacterial metabolite	low
baci-im	homodetic cyclic peptide; polypeptide; zwitterion	antibacterial agent; antimicrobial agent	low
streptogramin b	cyclodepsipeptide	antibacterial drug; antimicrobial agent; bacterial metabolite	low
tedizolid	carbamate ester; organofluorine compound; oxazolidinone; primary alcohol; pyridines; tetrazoles	antimicrobial agent; drug metabolite; protein synthesis inhibitor	low
tedizolid phosphate	carbamate ester; organofluorine compound; oxazolidinone; phosphate monoester; pyridines; tetrazoles	antimicrobial agent; prodrug; protein synthesis inhibitor	low
32,33,34,35-bacteriohopanetetrol	hopanoid; tetrol	antimicrobial agent; bacterial metabolite; lipoxygenase inhibitor	low
chir 090	acetylenic compound; benzamides; hydroxamic acid; L-threonine derivative; morpholines	antimicrobial agent; EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor; lipopolysaccharide biosynthesis inhibitor	low
finafloxacin	cyclopropanes; monocarboxylic acid; nitrile; organofluorine compound; quinolone; secondary amino compound; tertiary amino compound	antibacterial drug; antimicrobial agent	low
physalin b	enone; lactone; organic heteroheptacyclic compound; physalin	antimalarial; antimicrobial agent; antineoplastic agent	low
anticapsin	alicyclic ketone; epoxide; L-alanine derivative; L-alpha-amino acid zwitterion; non-proteinogenic L-alpha-amino acid	antimetabolite; antimicrobial agent; bacterial metabolite; EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor	low
cytotrienin a	cyclopropanecarboxylate ester; ether; hydroquinones; lactam; macrocycle; secondary alcohol	antibacterial agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; metabolite	low
complestatin	cyclic ether; heterodetic cyclic peptide; indoles; organic heterobicyclic compound; organochlorine compound; peptide antibiotic; polyphenol	anti-HIV-1 agent; antimicrobial agent; HIV-1 integrase inhibitor; metabolite	low
dalbavancin	carbohydrate acid derivative; glycopeptide; monosaccharide derivative; semisynthetic derivative	antibacterial drug; antimicrobial agent	low
oritavancin	disaccharide derivative; glycopeptide; semisynthetic derivative	antibacterial drug; antimicrobial agent	low
thiazomycin	heterodetic cyclic peptide	antibacterial agent; antimicrobial agent; bacterial metabolite	low
ristocetin	glycopeptide; heterodetic cyclic peptide; macrocycle; tetrasaccharide derivative	antibacterial drug; antimicrobial agent; bacterial metabolite; platelet-activating factor receptor agonist	low
platencin	aromatic amide; cyclic ketone; dihydroxybenzoic acid; monocarboxylic acid amide; polycyclic cage	antibacterial agent; antimicrobial agent; bacterial metabolite; EC 2.3.1.85 (fatty acid synthase) inhibitor	low
respirantin	benzamides; cyclodepsipeptide; formamides; phenols	antimicrobial agent; antineoplastic agent; metabolite	low
avilamycin a	benzoate ester; cyclic acetal; dichlorobenzene; oligosaccharide derivative; ortho ester; oxaspiro compound; phenols; tertiary alpha-hydroxy ketone	antimicrobial agent; bacterial metabolite	low
cathestatin b	dicarboxylic acid monoamide; epoxide; monocarboxylic acid; phenols; primary amino compound	antimicrobial agent; cysteine protease inhibitor; Penicillium metabolite	low
tazobactam sodium	organic sodium salt	antiinfective agent; antimicrobial agent; EC 3.5.2.6 (beta-lactamase) inhibitor	low
clavulanate potassium	potassium salt	antibacterial drug; antimicrobial agent; EC 3.5.2.6 (beta-lactamase) inhibitor	low
cefmetazole sodium	organic sodium salt	antimicrobial agent	low
borrelidin	aliphatic nitrile; diol; macrolide; monocarboxylic acid; secondary alcohol	antifungal agent; antimalarial; antimicrobial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite	low
arenaemycin e	alpha,beta-unsaturated monocarboxylic acid; organic heterotricyclic compound; sesquiterpene lactone; spiro-epoxide	antimicrobial agent; bacterial metabolite; EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor	low
marinopyrrole a	aromatic ketone; organochlorine compound; phenols; pyrroles	antibacterial agent; antimicrobial agent; antineoplastic agent; bacterial metabolite; marine metabolite	low
nxl 104	organic sodium salt	antibacterial drug; antimicrobial agent; EC 3.5.2.6 (beta-lactamase) inhibitor	low
bacillaene	enamine; monocarboxylic acid amide; polyene antibiotic; polyketide; secondary alcohol	antibacterial agent; antimicrobial agent; bacterial metabolite	low
brartemicin	benzoate ester; glycosyl glycoside derivative; resorcinols	antimicrobial agent; metabolite	low
muraymycin d2	zwitterion	antimicrobial agent	low
roseoflavin	benzopteridine	antimicrobial agent; bacterial metabolite	low
coumermycin	aromatic amide; coumarins; glycoside; heteroarenecarboxylate ester; pyrroles	antimicrobial agent; antineoplastic agent; bacterial metabolite; DNA synthesis inhibitor; Hsp90 inhibitor; topoisomerase IV inhibitor	low
novobiocin	carbamate ester; ether; hexoside; hydroxycoumarin; monocarboxylic acid amide; monosaccharide derivative; phenols	antibacterial agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Escherichia coli metabolite; hepatoprotective agent	low
ilicicolin h	aromatic ketone; carbobicyclic compound; ilicicolin; monohydroxypyridine; octahydronaphthalenes; phenols; pyridone	antimicrobial agent; mitochondrial respiratory-chain inhibitor	low
streptolydigin	bridged compound; cyclic ketal; enol; monocarboxylic acid amide; N-glycosyl compound; organic heterobicyclic compound; pyrrolidinone; spiro-epoxide	antimicrobial agent; bacterial metabolite; EC 2.7.7.6 (RNA polymerase) inhibitor	low
vinylamycin	cyclodepsipeptide; macrocycle; primary alcohol	antibacterial agent; antimicrobial agent; metabolite	low
zorbamycin	glycopeptide	antimicrobial agent; bacterial metabolite	low
phleomycin d1	bi-1,3-thiazole; chelate-forming peptide; disaccharide derivative; glycopeptide; guanidines	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; bacterial metabolite	low
duramycin	heterodetic cyclic peptide; macrocycle	antimicrobial agent; apoptosis inducer; bacterial metabolite	low
ceftobiprole	cephalosporin; thiadiazoles	antimicrobial agent	low
pyrazofurin	C-glycosyl compound; pyrazoles	antimetabolite; antimicrobial agent; antineoplastic agent; EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor	low
indolmycin	1,3-oxazoles; indoles; secondary amino compound	antibacterial agent; antimicrobial agent; bacterial metabolite; EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor	low
streptothricin f	guanidinium ion; primary aliphatic ammonium ion	antimicrobial agent	low
protocatechuic acid	catechols; dihydroxybenzoic acid	antineoplastic agent; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor; human xenobiotic metabolite; plant metabolite	low
aminolevulinic acid	4-oxo monocarboxylic acid; amino acid zwitterion; delta-amino acid	antineoplastic agent; dermatologic drug; Escherichia coli metabolite; human metabolite; mouse metabolite; photosensitizing agent; plant metabolite; prodrug; Saccharomyces cerevisiae metabolite	low
gallic acid	trihydroxybenzoic acid	antineoplastic agent; antioxidant; apoptosis inducer; astringent; cyclooxygenase 2 inhibitor; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; geroprotector; human xenobiotic metabolite; plant metabolite	low
perillic acid	alpha,beta-unsaturated monocarboxylic acid; cyclohexenecarboxylic acid	antineoplastic agent; human metabolite; mouse metabolite	low
pk 11195	aromatic amide; isoquinolines; monocarboxylic acid amide; monochlorobenzenes	antineoplastic agent	low
pd 173074	aromatic amine; biaryl; dimethoxybenzene; pyridopyrimidine; tertiary amino compound; ureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist	low
aminopropionitrile	aminopropionitrile	antineoplastic agent; antirheumatic drug; collagen cross-linking inhibitor; plant metabolite	low
5-(n,n-hexamethylene)amiloride	aromatic amine; azepanes; guanidines; monocarboxylic acid amide; organochlorine compound; pyrazines	antineoplastic agent; apoptosis inducer; odorant receptor antagonist; sodium channel blocker	low
7,8-dihydroxyflavone	dihydroxyflavone	antidepressant; antineoplastic agent; antioxidant; plant metabolite; tropomyosin-related kinase B receptor agonist	low
ro 48-8071	aromatic ether; aromatic ketone; bromobenzenes; monofluorobenzenes; olefinic compound; tertiary amino compound	antineoplastic agent; EC 5.4.99.7 (lanosterol synthase) inhibitor	low
rtki cpd	aromatic ether; monochlorobenzenes; quinazolines	antineoplastic agent; antiviral agent; epidermal growth factor receptor antagonist; geroprotector	low
alfuzosin	monocarboxylic acid amide; quinazolines; tetrahydrofuranol	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent	low
am 251	amidopiperidine; carbohydrazide; dichlorobenzene; organoiodine compound; pyrazoles	antidepressant; antineoplastic agent; apoptosis inducer; CB1 receptor antagonist	low
am 580	amidobenzoic acid; tetralins	antineoplastic agent; retinoic acid receptor alpha/beta agonist	low
aminoglutethimide	dicarboximide; piperidones; substituted aniline	adrenergic agent; anticonvulsant; antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	low
amsacrine	acridines; aromatic ether; sulfonamide	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
anastrozole	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	low
azathioprine	aryl sulfide; C-nitro compound; imidazoles; thiopurine	antimetabolite; antineoplastic agent; carcinogenic agent; DNA synthesis inhibitor; hepatotoxic agent; immunosuppressive agent; prodrug	low
azelaic acid	alpha,omega-dicarboxylic acid; dicarboxylic fatty acid	antibacterial agent; antineoplastic agent; dermatologic drug; plant metabolite	low
berberine	alkaloid antibiotic; berberine alkaloid; botanical anti-fungal agent; organic heteropentacyclic compound	antilipemic drug; antineoplastic agent; antioxidant; EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor; EC 1.21.3.3 (reticuline oxidase) inhibitor; EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor; EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor; EC 2.7.11.10 (IkappaB kinase) inhibitor; EC 3.1.1.4 (phospholipase A2) inhibitor; EC 3.1.1.7 (acetylcholinesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; geroprotector; hypoglycemic agent; metabolite; potassium channel blocker	low
buformin	biguanides	antineoplastic agent; antiviral agent; geroprotector; hypoglycemic agent; radiosensitizing agent	low
busulfan	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; insect sterilant; teratogenic agent	low
camostat	benzoate ester; carboxylic ester; diester; guanidines; tertiary carboxamide	anti-inflammatory agent; anticoronaviral agent; antifibrinolytic drug; antihypertensive agent; antineoplastic agent; antiviral agent; serine protease inhibitor	low
carmustine	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent	low
cgs 15943	aromatic amine; biaryl; furans; organochlorine compound; primary amino compound; quinazolines; triazoloquinazoline	adenosine A1 receptor antagonist; adenosine A2A receptor antagonist; antineoplastic agent; central nervous system stimulant	low
chelerythrine	benzophenanthridine alkaloid; organic cation	antibacterial agent; antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor	low
chlorambucil	aromatic amine; monocarboxylic acid; nitrogen mustard; organochlorine compound; tertiary amino compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent	low
ci 994	acetamides; benzamides; substituted aniline	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
ciglitazone	aromatic ether; thiazolidinone	antineoplastic agent; insulin-sensitizing drug	low
cl 387785	bromobenzenes; quinazolines; secondary carboxamide; ynamide	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist	low
clofibric acid	aromatic ether; monocarboxylic acid; monochlorobenzenes	anticholesteremic drug; antilipemic drug; antineoplastic agent; herbicide; marine xenobiotic metabolite; PPARalpha agonist	low
dacarbazine	imidazoles; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; carcinogenic agent; prodrug	low
dequalinium	quinolinium ion	antifungal agent; antineoplastic agent; antiseptic drug; mitochondrial NADH:ubiquinone reductase inhibitor	low
3,3'-diindolylmethane	indoles	antineoplastic agent; P450 inhibitor	low
disulfiram	organic disulfide; organosulfur acaricide	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; EC 3.1.1.1 (carboxylesterase) inhibitor; EC 3.1.1.8 (cholinesterase) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; ferroptosis inducer; fungicide; NF-kappaB inhibitor	low
doxazosin	aromatic amine; benzodioxine; monocarboxylic acid amide; N-acylpiperazine; N-arylpiperazine; quinazolines	alpha-adrenergic antagonist; antihyperplasia drug; antihypertensive agent; antineoplastic agent; vasodilator agent	low
ebselen	benzoselenazole	anti-inflammatory drug; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor; EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 3.5.4.1 (cytosine deaminase) inhibitor; EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor; enzyme mimic; ferroptosis inhibitor; genotoxin; hepatoprotective agent; neuroprotective agent; radical scavenger	low
ellipticine	indole alkaloid; organic heterotetracyclic compound; organonitrogen heterocyclic compound; polycyclic heteroarene	antineoplastic agent; plant metabolite	low
emodin	trihydroxyanthraquinone	antineoplastic agent; laxative; plant metabolite; tyrosine kinase inhibitor	low
etanidazole	C-nitro compound; imidazoles; monocarboxylic acid amide	alkylating agent; antineoplastic agent; prodrug; radiosensitizing agent	low
etidronate	1,1-bis(phosphonic acid)	antineoplastic agent; bone density conservation agent; chelator	low
fluorouracil	nucleobase analogue; organofluorine compound	antimetabolite; antineoplastic agent; environmental contaminant; immunosuppressive agent; radiosensitizing agent; xenobiotic	low
flutamide	(trifluoromethyl)benzenes; monocarboxylic acid amide	androgen antagonist; antineoplastic agent	low
miltefosine	phosphocholines; phospholipid	anti-inflammatory agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antiprotozoal drug; apoptosis inducer; immunomodulator; protein kinase inhibitor	low
beta-thujaplicin	cyclic ketone; enol; monoterpenoid	antibacterial agent; antifungal agent; antineoplastic agent; antiplasmodial drug; plant metabolite	low
hydroxyurea	one-carbon compound; ureas	antimetabolite; antimitotic; antineoplastic agent; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; genotoxin; immunomodulator; radical scavenger; teratogenic agent	low
ifosfamide	ifosfamides	alkylating agent; antineoplastic agent; environmental contaminant; immunosuppressive agent; xenobiotic	low
indole-3-carbinol	indolyl alcohol	antineoplastic agent; plant metabolite	low
beta-lapachone	benzochromenone; orthoquinones	anti-inflammatory agent; antineoplastic agent; plant metabolite	low
leflunomide	(trifluoromethyl)benzenes; isoxazoles; monocarboxylic acid amide	antineoplastic agent; antiparasitic agent; EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; hepatotoxic agent; immunosuppressive agent; non-steroidal anti-inflammatory drug; prodrug; pyrimidine synthesis inhibitor; tyrosine kinase inhibitor	low
letrozole	nitrile; triazoles	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	low
lomustine	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent	low
6-anilino-5,8-quinolinedione	aminoquinoline; aromatic amine; p-quinones; quinolone	antineoplastic agent; EC 4.6.1.2 (guanylate cyclase) inhibitor	low
4-(dimethylamino)-n-(7-(hydroxyamino)-7-oxoheptyl)benzamide	benzamides; hydroxamic acid; secondary carboxamide; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
meclofenamic acid	aminobenzoic acid; organochlorine compound; secondary amino compound	analgesic; anticonvulsant; antineoplastic agent; antipyretic; antirheumatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug	low
vitamin k 3	1,4-naphthoquinones; vitamin K	angiogenesis inhibitor; antineoplastic agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; human urinary metabolite; nutraceutical	low
methoxsalen	aromatic ether; psoralens	antineoplastic agent; cross-linking reagent; dermatologic drug; photosensitizing agent; plant metabolite	low
nocodazole	aromatic ketone; benzimidazoles; carbamate ester; thiophenes	antimitotic; antineoplastic agent; microtubule-destabilising agent; tubulin modulator	low
midazolam	imidazobenzodiazepine; monofluorobenzenes; organochlorine compound	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative	low
mitoxantrone	dihydroxyanthraquinone	analgesic; antineoplastic agent	low
entinostat	benzamides; carbamate ester; primary amino compound; pyridines; substituted aniline	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
n(1), n(12)-diethylspermine	polyazaalkane; secondary amino compound; substituted spermine; tetramine	antineoplastic agent	low
nilutamide	(trifluoromethyl)benzenes; C-nitro compound; imidazolidinone	androgen antagonist; antineoplastic agent	low
nortriptyline	organic tricyclic compound; secondary amine	adrenergic uptake inhibitor; analgesic; antidepressant; antineoplastic agent; apoptosis inducer; drug metabolite	low
n-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide	aromatic ether; C-nitro compound; sulfonamide	antineoplastic agent; cyclooxygenase 2 inhibitor	low
pd 158780	aromatic amine; bromobenzenes; diamine; pyridopyrimidine; secondary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
4-phenylbutyric acid	monocarboxylic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug	low
oxophenylarsine	arsine oxides	antineoplastic agent; apoptosis inducer; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor	low
phloretin	dihydrochalcones	antineoplastic agent; plant metabolite	low
pipobroman	N-acylpiperazine; organobromine compound; tertiary carboxamide	alkylating agent; antineoplastic agent	low
pj-34	phenanthridines; secondary carboxamide; tertiary amino compound	angiogenesis inhibitor; anti-inflammatory agent; antiatherosclerotic agent; antineoplastic agent; apoptosis inducer; cardioprotective agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; neuroprotective agent	low
procarbazine	benzamides; hydrazines	antineoplastic agent	low
salicylsalicylic acid	benzoate ester; benzoic acids; phenols; salicylates	antineoplastic agent; antirheumatic drug; EC 3.5.2.6 (beta-lactamase) inhibitor; hypoglycemic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
semustine	N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent	low
imatinib	aromatic amine; benzamides; N-methylpiperazine; pyridines; pyrimidines	antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	low
SU6656	oxindoles; sulfonamide	antineoplastic agent; Aurora kinase inhibitor; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
vorinostat	dicarboxylic acid diamide; hydroxamic acid	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
sulforaphane	isothiocyanate; sulfoxide	antineoplastic agent; antioxidant; EC 3.5.1.98 (histone deacetylase) inhibitor; plant metabolite	low
suramin	naphthalenesulfonic acid; phenylureas; secondary carboxamide	angiogenesis inhibitor; antinematodal drug; antineoplastic agent; apoptosis inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; GABA antagonist; GABA-gated chloride channel antagonist; purinergic receptor P2 antagonist; ryanodine receptor agonist; trypanocidal drug	low
temozolomide	imidazotetrazine; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent; prodrug	low
terazosin	furans; piperazines; primary amino compound; quinazolines	alpha-adrenergic antagonist; antihypertensive agent; antineoplastic agent	low
2,2'-thiodiethanol	aliphatic sulfide; diol	antineoplastic agent; antioxidant; metabolite; solvent	low
tilorone	aromatic ether; diether; fluoren-9-ones; tertiary amino compound	anti-inflammatory agent; antineoplastic agent; antiviral agent; interferon inducer; nicotinic acetylcholine receptor agonist	low
troglitazone	chromanes; thiazolidinone	anticoagulant; anticonvulsant; antineoplastic agent; antioxidant; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; ferroptosis inhibitor; hypoglycemic agent; platelet aggregation inhibitor; vasodilator agent	low
3-(5'-hydroxymethyl-2'-furyl)-1-benzylindazole	aromatic primary alcohol; furans; indazoles	antineoplastic agent; apoptosis inducer; platelet aggregation inhibitor; soluble guanylate cyclase activator; vasodilator agent	low
mitomycin	mitomycin	alkylating agent; antineoplastic agent	low
prednisolone	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antineoplastic agent; drug metabolite; environmental contaminant; immunosuppressive agent; xenobiotic	low
floxuridine	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; radiosensitizing agent	low
prednisone	11-oxo steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; C21-steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	adrenergic agent; anti-inflammatory drug; antineoplastic agent; immunosuppressive agent; prodrug	low
estrone	17-oxo steroid; 3-hydroxy steroid; phenolic steroid; phenols	antineoplastic agent; bone density conservation agent; estrogen; human metabolite; mouse metabolite	low
azauridine	N-glycosyl-1,2,4-triazine	antimetabolite; antineoplastic agent; drug metabolite	low
mechlorethamine hydrochloride	hydrochloride	antineoplastic agent	low
vincristine	acetate ester; formamides; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	low
methyltestosterone	17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; enone	anabolic agent; androgen; antineoplastic agent	low
dromostanolone	17beta-hydroxy steroid; 3-oxo-5alpha-steroid; anabolic androgenic steroid	anabolic agent; antineoplastic agent	low
bromodeoxyuridine	pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent	low
tributyrin	butyrate ester; triglyceride	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor; prodrug; protective agent	low
ethyl methanesulfonate	methanesulfonate ester	alkylating agent; antineoplastic agent; carcinogenic agent; genotoxin; mutagen; teratogenic agent	low
triaziquone	1,4-benzoquinones; aziridines	alkylating agent; antineoplastic agent	low
tubercidin	antibiotic antifungal agent; N-glycosylpyrrolopyrimidine; ribonucleoside	antimetabolite; antineoplastic agent; bacterial metabolite	low
cytarabine	beta-D-arabinoside; monosaccharide derivative; pyrimidine nucleoside	antimetabolite; antineoplastic agent; antiviral agent; immunosuppressive agent	low
trifluridine	nucleoside analogue; organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; EC 2.1.1.45 (thymidylate synthase) inhibitor	low
medroxyprogesterone acetate	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; corticosteroid; steroid ester	adjuvant; androgen; antineoplastic agent; antioxidant; female contraceptive drug; inhibitor; progestin; synthetic oral contraceptive	low
fluoxymesterone	11beta-hydroxy steroid; 17beta-hydroxy steroid; 3-oxo-Delta(4) steroid; anabolic androgenic steroid; fluorinated steroid	anabolic agent; antineoplastic agent	low
rotenone	organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; mitochondrial NADH:ubiquinone reductase inhibitor; phytogenic insecticide; piscicide; toxin	low
acetopyrrothine	acetamides; dithiolopyrrolone antibiotic	angiogenesis inhibitor; antibacterial agent; antifungal agent; antineoplastic agent; bacterial metabolite; chelator; EC 2.7.7.6 (RNA polymerase) inhibitor; marine metabolite; protein synthesis inhibitor; toxin	low
phenformin	biguanides	antineoplastic agent; geroprotector; hypoglycemic agent	low
dibenzoylmethane	aromatic ketone; beta-diketone	antimutagen; antineoplastic agent; metabolite	low
suramin sodium	organic sodium salt	angiogenesis inhibitor; antinematodal drug; antineoplastic agent; apoptosis inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; GABA antagonist; GABA-gated chloride channel antagonist; purinergic receptor P2 antagonist; ryanodine receptor agonist; trypanocidal drug	low
pyrazolanthrone	anthrapyrazole; aromatic ketone; cyclic ketone	antineoplastic agent; c-Jun N-terminal kinase inhibitor; geroprotector	low
diazooxonorleucine	amino acid zwitterion; diazo compound; ketone; non-proteinogenic L-alpha-amino acid	analgesic; antibacterial agent; antimetabolite; antineoplastic agent; antiviral agent; apoptosis inducer; bacterial metabolite; EC 2.4.2.14 (amidophosphoribosyltransferase) inhibitor; EC 3.5.1.2 (glutaminase) inhibitor; EC 6.3.4.2 [CTP synthase (glutamine hydrolyzing)] inhibitor; EC 6.3.5.1 [NAD(+) synthase (glutamine-hydrolysing)] inhibitor; EC 6.3.5.2 [GMP synthase (glutamine-hydrolysing)] inhibitor; EC 6.3.5.3 (phosphoribosylformylglycinamidine synthase) inhibitor; EC 6.3.5.4 [asparagine synthase (glutamine-hydrolysing)] inhibitor; EC 6.3.5.5 [carbamoyl-phosphate synthase (glutamine-hydrolysing)] inhibitor; glutamine antagonist	low
azacitidine	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent	low
diazomethane	diazo compound	alkylating agent; antineoplastic agent; carcinogenic agent; poison	low
procarbazine hydrochloride	hydrochloride	antineoplastic agent	low
naphthazarin	hydroxy-1,4-naphthoquinone	acaricide; antibacterial agent; antineoplastic agent; apoptosis inducer; geroprotector; plant metabolite	low
lucanthone	thioxanthenes	adjuvant; antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; mutagen; photosensitizing agent; prodrug; schistosomicide drug	low
plumbagin	hydroxy-1,4-naphthoquinone; phenols	anticoagulant; antineoplastic agent; immunological adjuvant; metabolite	low
aloe emodin	aromatic primary alcohol; dihydroxyanthraquinone	antineoplastic agent; plant metabolite	low
emetine	isoquinoline alkaloid; pyridoisoquinoline	antiamoebic agent; anticoronaviral agent; antiinfective agent; antimalarial; antineoplastic agent; antiprotozoal drug; antiviral agent; autophagy inhibitor; emetic; expectorant; plant metabolite; protein synthesis inhibitor	low
thymoquinone	1,4-benzoquinones	adjuvant; anti-inflammatory agent; antidepressant; antineoplastic agent; antioxidant; cardioprotective agent; plant metabolite	low
podophyllotoxin	furonaphthodioxole; lignan; organic heterotetracyclic compound	antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	low
physcione	dihydroxyanthraquinone	anti-inflammatory agent; antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; hepatoprotective agent; metabolite	low
dequalinium chloride	organic chloride salt	antifungal agent; antineoplastic agent; antiseptic drug; mitochondrial NADH:ubiquinone reductase inhibitor	low
4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol	terpineol; tertiary alcohol	anti-inflammatory agent; antibacterial agent; antineoplastic agent; antioxidant; antiparasitic agent; apoptosis inducer; plant metabolite; volatile oil component	low
formestane	17-oxo steroid; 3-oxo-Delta(4) steroid; enol; hydroxy steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor	low
chlorotrianisene	chloroalkene	antineoplastic agent; estrogen receptor modulator; xenoestrogen	low
megestrol acetate	20-oxo steroid; 3-oxo-Delta(4) steroid; acetate ester; steroid ester	antineoplastic agent; appetite enhancer; contraceptive drug; progestin; synthetic oral contraceptive	low
toyocamycin	antibiotic antifungal agent; N-glycosylpyrrolopyrimidine; nitrile; ribonucleoside	antimetabolite; antineoplastic agent; apoptosis inducer; bacterial metabolite	low
2-hydroxyacetanilide	acetamides; phenols	anti-inflammatory agent; antineoplastic agent; antirheumatic drug; apoptosis inducer; platelet aggregation inhibitor; xenobiotic metabolite	low
methoxyacetic acid	ether; monocarboxylic acid	antineoplastic agent; apoptosis inducer; human xenobiotic metabolite; mutagen	low
2-fluoroadenine	organofluorine compound; purines	antineoplastic agent	low
tetramethylpyrazine	alkaloid; pyrazines	antineoplastic agent; apoptosis inhibitor; bacterial metabolite; neuroprotective agent; platelet aggregation inhibitor; vasodilator agent	low
guanazole	aromatic amine; triazoles	antineoplastic agent; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor	low
diallyl trisulfide	organic trisulfide	anti-inflammatory agent; antilipemic drug; antineoplastic agent; antioxidant; antiprotozoal drug; apoptosis inducer; estrogen receptor antagonist; insecticide; platelet aggregation inhibitor; vasodilator agent	low
diallyl disulfide	organic disulfide	antifungal agent; antineoplastic agent; plant metabolite	low
phenethyl isothiocyanate	isothiocyanate	antineoplastic agent; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; metabolite	low
glaucine	aporphine alkaloid; organic heterotetracyclic compound; polyether; tertiary amino compound	antibacterial agent; antineoplastic agent; antitussive; muscle relaxant; NF-kappaB inhibitor; plant metabolite; platelet aggregation inhibitor; rat metabolite	low
acadesine	1-ribosylimidazolecarboxamide; aminoimidazole; nucleoside analogue	antineoplastic agent; platelet aggregation inhibitor	low
doxifluridine	organofluorine compound; pyrimidine 5'-deoxyribonucleoside	antimetabolite; antineoplastic agent; prodrug	low
megestrol	17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(4) steroid; tertiary alpha-hydroxy ketone	antineoplastic agent; appetite enhancer; contraceptive drug; progestin; synthetic oral contraceptive	low
cladribine	organochlorine compound; purine 2'-deoxyribonucleoside	antineoplastic agent; immunosuppressive agent	low
tabersonine	alkaloid ester; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound	antineoplastic agent; metabolite	low
vidarabine	beta-D-arabinoside; purine nucleoside	antineoplastic agent; bacterial metabolite; nucleoside antibiotic	low
cyclophosphamide	hydrate	alkylating agent; antineoplastic agent; carcinogenic agent; immunosuppressive agent	low
helenalin	cyclic ketone; gamma-lactone; organic heterotricyclic compound; secondary alcohol; sesquiterpene lactone	anti-inflammatory agent; antineoplastic agent; metabolite; plant metabolite	low
etidronate disodium	organic sodium salt	antineoplastic agent; bone density conservation agent; chelator	low
camptothecin	delta-lactone; pyranoindolizinoquinoline; quinoline alkaloid; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; genotoxin; plant metabolite	low
isopentenyladenosine	N-ribosyl-N(6)-isopentenyladenine; nucleoside analogue	antineoplastic agent; plant growth regulator; plant metabolite	low
nsc-145,668	hydrochloride	antimetabolite; antineoplastic agent	low
ancitabine	diol; organic heterotricyclic compound	antimetabolite; antineoplastic agent; prodrug	low
clodronic acid	1,1-bis(phosphonic acid); one-carbon compound; organochlorine compound	antineoplastic agent; bone density conservation agent	low
tetradecanoylphorbol acetate	acetate ester; diester; phorbol ester; tertiary alpha-hydroxy ketone; tetradecanoate ester	antineoplastic agent; apoptosis inducer; carcinogenic agent; mitogen; plant metabolite; protein kinase C agonist; reactive oxygen species generator	low
daunorubicin	aminoglycoside antibiotic; anthracycline; p-quinones; tetracenequinones	antineoplastic agent; bacterial metabolite	low
fludarabine phosphate	nucleoside analogue; organofluorine compound; purine arabinonucleoside monophosphate	antimetabolite; antineoplastic agent; antiviral agent; DNA synthesis inhibitor; immunosuppressive agent; prodrug	low
2,6-diaminopurine	2,6-diaminopurines; primary amino compound	antineoplastic agent	low
silybin	aromatic ether; benzodioxine; flavonolignan; polyphenol; secondary alpha-hydroxy ketone	antineoplastic agent; antioxidant; hepatoprotective agent; plant metabolite	low
glucaric acid	glucaric acid	antineoplastic agent	low
paclitaxel	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent	low
etoposide	beta-D-glucoside; furonaphthodioxole; organic heterotetracyclic compound	antineoplastic agent; DNA synthesis inhibitor	low
promegestone	20-oxo steroid; 3-oxo-Delta(4) steroid	antineoplastic agent; progesterone receptor agonist; progestin	low
perfosfamide	nitrogen mustard; organochlorine compound; peroxol; phosphorodiamide	alkylating agent; antineoplastic agent; drug allergen; immunosuppressive agent; metabolite	low
nimustine	aminopyrimidine; N-nitrosoureas; organochlorine compound	alkylating agent; antineoplastic agent	low
lonidamine	dichlorobenzene; indazoles; monocarboxylic acid	antineoplastic agent; antispermatogenic agent; EC 2.7.1.1 (hexokinase) inhibitor; geroprotector	low
vindesine	methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; primary carboxamide; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent	low
diaziquone	1,4-benzoquinones; aziridines; carbamate ester; enamine	alkylating agent; antineoplastic agent	low
midazolam hydrochloride	hydrochloride; imidazobenzodiazepine	anticonvulsant; antineoplastic agent; anxiolytic drug; apoptosis inducer; central nervous system depressant; GABAA receptor agonist; general anaesthetic; muscle relaxant; sedative	low
oltipraz	1,2-dithiole; pyrazines	angiogenesis modulating agent; antimutagen; antineoplastic agent; antioxidant; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; neurotoxin; protective agent; schistosomicide drug	low
fazarabine	N-glycosyl-1,3,5-triazine; nucleoside analogue	antineoplastic agent	low
mitoxantrone hydrochloride	hydrochloride	antineoplastic agent	low
bisantrene	anthracenes; hydrazone; imidazolidines	antineoplastic agent	low
swainsonine	indolizidine alkaloid	antineoplastic agent; EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor; immunological adjuvant; plant metabolite	low
lovastatin	delta-lactone; fatty acid ester; hexahydronaphthalenes; polyketide; statin (naturally occurring)	anticholesteremic drug; antineoplastic agent; Aspergillus metabolite; prodrug	low
cabergoline	N-acylurea	antineoplastic agent; antiparkinson drug; dopamine agonist	low
nitrogenase stabilizing-protective protein, bacteria	N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide	androgen antagonist; antineoplastic agent	low
bmy 25067	C-nitro compound; organic disulfide	antineoplastic agent	low
brequinar	biphenyls; monocarboxylic acid; monofluorobenzenes; quinolinemonocarboxylic acid	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral agent; EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor; immunosuppressive agent; pyrimidine synthesis inhibitor	low
imiquimod	imidazoquinoline	antineoplastic agent; interferon inducer	low
aromasil	17-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid	antineoplastic agent; EC 1.14.14.14 (aromatase) inhibitor; environmental contaminant; xenobiotic	low
cidofovir anhydrous	phosphonic acids; pyrimidone	anti-HIV agent; antineoplastic agent; antiviral drug; photosensitizing agent	low
topotecan	pyranoindolizinoquinoline	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
gemcitabine hydrochloride	hydrochloride; organofluorine compound	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral drug; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; immunosuppressive agent; radiosensitizing agent	low
gemcitabine	organofluorine compound; pyrimidine 2'-deoxyribonucleoside	antimetabolite; antineoplastic agent; antiviral drug; DNA synthesis inhibitor; EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor; environmental contaminant; immunosuppressive agent; photosensitizing agent; prodrug; radiosensitizing agent; xenobiotic	low
irinotecan	carbamate ester; delta-lactone; N-acylpiperidine; pyranoindolizinoquinoline; ring assembly; tertiary alcohol; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	low
capecitabine	carbamate ester; cytidines; organofluorine compound	antimetabolite; antineoplastic agent; prodrug	low
nelfinavir mesylate	methanesulfonate salt	antineoplastic agent; HIV protease inhibitor	low
nelfinavir	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor	low
betulinic acid	hydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-HIV agent; anti-inflammatory agent; antimalarial; antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; plant metabolite	low
baicalin	dihydroxyflavone; glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative	antiatherosclerotic agent; antibacterial agent; anticoronaviral agent; antineoplastic agent; antioxidant; cardioprotective agent; EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; ferroptosis inhibitor; neuroprotective agent; non-steroidal anti-inflammatory drug; plant metabolite; prodrug	low
ro 5-3335	1,4-benzodiazepinone; organochlorine compound; pyrroles	anti-HIV-1 agent; antineoplastic agent; HIV-1 Tat inhibitor; RUNX1 inhibitor	low
plerixafor	azacycloalkane; azamacrocycle; benzenes; crown amine; secondary amino compound; tertiary amino compound	anti-HIV agent; antineoplastic agent; C-X-C chemokine receptor type 4 antagonist; immunological adjuvant	low
epigallocatechin gallate	flavans; gallate ester; polyphenol	antineoplastic agent; antioxidant; apoptosis inducer; geroprotector; Hsp90 inhibitor; neuroprotective agent; plant metabolite	low
salvin	abietane diterpenoid; carbotricyclic compound; catechols; monocarboxylic acid	angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; food preservative; HIV protease inhibitor; plant metabolite	low
1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose	gallate ester; galloyl beta-D-glucose	anti-inflammatory agent; antineoplastic agent; geroprotector; hepatoprotective agent; plant metabolite; radiation protective agent; radical scavenger	low
pyrrolidine dithiocarbamate	dithiocarbamic acids; pyrrolidines	anticonvulsant; antineoplastic agent; geroprotector; neuroprotective agent; NF-kappaB inhibitor; radical scavenger	low
triptonide	butenolide; cyclic ketone; diterpene triepoxide; organic heteroheptacyclic compound	anti-inflammatory agent; antineoplastic agent; immunosuppressive agent	low
3'-deoxyadenosine 5'-triphosphate	purine ribonucleoside 5'-triphosphate	antifungal agent; antimetabolite; antineoplastic agent; antiviral agent	low
2-methoxyestradiol	17beta-hydroxy steroid; 3-hydroxy steroid	angiogenesis modulating agent; antimitotic; antineoplastic agent; human metabolite; metabolite; mouse metabolite	low
toxoflavin	carbonyl compound; pyrimidotriazine	antibacterial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; toxin; virulence factor; Wnt signalling inhibitor	low
pinocembrin	(2S)-flavan-4-one; dihydroxyflavanone	antineoplastic agent; antioxidant; metabolite; neuroprotective agent; vasodilator agent	low
tangeretin	pentamethoxyflavone	antineoplastic agent; plant metabolite	low
ethinylestradiol-3-sulfate	17beta-hydroxy steroid; steroid sulfate	antineoplastic agent; estrogen	low
lonazolac	monocarboxylic acid; monochlorobenzenes; pyrazoles	antineoplastic agent; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
bromopyruvate	2-oxo monocarboxylic acid; organobromine compound; oxo carboxylic acid	alkylating agent; antineoplastic agent	low
dexrazoxane	razoxane	antineoplastic agent; cardiovascular drug; chelator; immunosuppressive agent	low
masoprocol	nordihydroguaiaretic acid	antineoplastic agent; hypoglycemic agent; lipoxygenase inhibitor; metabolite	low
dw a 2114r	platinum coordination entity; pyrrolidines	antineoplastic agent	low
prednisolone phosphate	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 3-oxo-Delta(1),Delta(4)-steroid; glucocorticoid; steroid phosphate; tertiary alpha-hydroxy ketone	anti-inflammatory agent; antineoplastic agent; glucocorticoid receptor agonist; prodrug	low
hesperetin	3'-hydroxyflavanones; 4'-methoxyflavanones; monomethoxyflavanone; trihydroxyflavanone	antineoplastic agent; antioxidant; plant metabolite	low
sesamin	benzodioxoles; furofuran; lignan	antineoplastic agent; neuroprotective agent; plant metabolite	low
betulin	diol; pentacyclic triterpenoid	analgesic; anti-inflammatory agent; antineoplastic agent; antiviral agent; metabolite	low
nobiletin	methoxyflavone	antineoplastic agent; plant metabolite	low
picropodophyllin	furonaphthodioxole; lignan; organic heterotetracyclic compound	antineoplastic agent; insulin-like growth factor receptor 1 antagonist; plant metabolite; tyrosine kinase inhibitor	low
alantolactone	naphthofuran; olefinic compound; sesquiterpene lactone	antineoplastic agent; apoptosis inducer; plant metabolite	low
kaurenoic acid	ent-kaurane diterpenoid	anti-HIV-1 agent; antineoplastic agent; plant metabolite	low
dehydrocostus lactone	gamma-lactone; guaiane sesquiterpenoid; organic heterotricyclic compound; sesquiterpene lactone	antimycobacterial drug; antineoplastic agent; apoptosis inducer; cyclooxygenase 2 inhibitor; metabolite; trypanocidal drug	low
xanthomicrol	dihydroxyflavone; trimethoxyflavone	antineoplastic agent; plant metabolite	low
voacamine	alkaloid ester; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; plant metabolite	low
brazilin	catechols; organic heterotetracyclic compound; tertiary alcohol	anti-inflammatory agent; antibacterial agent; antineoplastic agent; antioxidant; apoptosis inducer; biological pigment; hepatoprotective agent; histological dye; NF-kappaB inhibitor; plant metabolite	low
uvaretin	aromatic ether; dihydrochalcones; polyketide; resorcinol	antineoplastic agent; plant metabolite	low
fangchinoline	aromatic ether; bisbenzylisoquinoline alkaloid; macrocycle	anti-HIV-1 agent; anti-inflammatory agent; antineoplastic agent; antioxidant; neuroprotective agent; plant metabolite	low
maslinic acid	dihydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory agent; antineoplastic agent; antioxidant; plant metabolite	low
tetrazolium violet	organic chloride salt	antineoplastic agent; apoptosis inducer; dye	low
irinotecan hydrochloride	hydrochloride	antineoplastic agent; apoptosis inducer; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	low
5-(3-methyl-1-triazeno)imidazole-4-carboxamide	imidazoles; monocarboxylic acid amide; triazene derivative	alkylating agent; antineoplastic agent	low
hydroxyguanidine	guanidines; one-carbon compound	antineoplastic agent; antiviral agent	low
cryptolepine	indole alkaloid; organic heterotetracyclic compound; organonitrogen heterocyclic compound	anti-inflammatory agent; antimalarial; antineoplastic agent; cysteine protease inhibitor; plant metabolite	low
bexarotene	benzoic acids; naphthalenes; retinoid	antineoplastic agent	low
3,4-dihydroxyphenylethanol	catechols; primary alcohol	antineoplastic agent; antioxidant; metabolite	low
terreic acid	arene epoxide; diketone; monohydroxy-1,4-benzoquinones; tertiary alpha-hydroxy ketone	antibacterial agent; antineoplastic agent; Aspergillus metabolite; EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor; EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; mycotoxin	low
4-methylumbelliferyl glucuronide	beta-D-glucosiduronic acid; coumarins; monosaccharide derivative	antineoplastic agent; chromogenic compound; hyaluronan synthesis inhibitor	low
9-hydroxyellipticine	organic heterotetracyclic compound; organonitrogen heterocyclic compound	antineoplastic agent	low
nimustine	hydrochloride	antineoplastic agent	low
beta-peltatin	furonaphthodioxole; gamma-lactone; lignan; organic heterotetracyclic compound; phenols	antineoplastic agent; plant metabolite	low
alpha-peltatin	furonaphthodioxole; gamma-lactone; lignan; organic heterotetracyclic compound; phenols	antineoplastic agent; metabolite	low
cryptopleurine	alkaloid antibiotic; alkaloid; aromatic ether; organic heteropentacyclic compound	antineoplastic agent; antiviral agent; protein synthesis inhibitor	low
sugiol	abietane diterpenoid; carbotricyclic compound; cyclic terpene ketone; meroterpenoid; phenols	antineoplastic agent; antioxidant; antiviral agent; plant metabolite; radical scavenger	low
eupatorin	dihydroxyflavone; polyphenol; trimethoxyflavone	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; Brassica napus metabolite; calcium channel blocker; P450 inhibitor; vasodilator agent	low
1-methyltryptophan	non-proteinogenic alpha-amino acid; tryptophan derivative	antineoplastic agent; EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor	low
atromentin	dihydroxy-1,4-benzoquinones; polyphenol	antibacterial agent; anticoagulant; antineoplastic agent; apoptosis inducer; biological pigment; EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor; fungal metabolite	low
diosgenin	3beta-sterol; hexacyclic triterpenoid; sapogenin; spiroketal	antineoplastic agent; antiviral agent; apoptosis inducer; metabolite	low
alpha-glutamyltryptophan	dipeptide	angiogenesis modulating agent; antineoplastic agent; immunomodulator; metabolite	low
fulvestrant	17beta-hydroxy steroid; 3-hydroxy steroid; organofluorine compound; sulfoxide	antineoplastic agent; estrogen antagonist; estrogen receptor antagonist	low
ici 164384	17beta-hydroxy steroid; 3-hydroxy steroid; tertiary carboxamide	anti-estrogen; antineoplastic agent; estrogen receptor antagonist	low
sn 38	delta-lactone; phenols; pyranoindolizinoquinoline; tertiary alcohol	antineoplastic agent; apoptosis inducer; drug metabolite; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
hc toxin	homodetic cyclic peptide; tetrapeptide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor; metabolite; phytotoxin	low
deguelin	aromatic ether; diether; organic heteropentacyclic compound; rotenones	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; mitochondrial NADH:ubiquinone reductase inhibitor; plant metabolite	low
fingolimod	aminodiol; primary amino compound	antineoplastic agent; CB1 receptor antagonist; immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist	low
cafestol	diterpenoid; furans; organic heteropentacyclic compound; primary alcohol; tertiary alcohol	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; hypoglycemic agent; plant metabolite	low
tamibarotene	dicarboxylic acid monoamide; retinoid; tetralins	antineoplastic agent; retinoic acid receptor alpha/beta agonist	low
ecteinascidin 743	acetate ester; azaspiro compound; bridged compound; hemiaminal; isoquinoline alkaloid; lactone; organic heteropolycyclic compound; organic sulfide; oxaspiro compound; polyphenol; tertiary amino compound	alkylating agent; angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; marine metabolite	low
homoorientin	flavone C-glycoside; tetrahydroxyflavone	antineoplastic agent; radical scavenger	low
kahweol	diterpenoid; furans; organic heteropentacyclic compound; primary alcohol; tertiary alcohol	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite	low
selenomethylselenocysteine	non-proteinogenic alpha-amino acid; selenocysteines	antineoplastic agent; human metabolite	low
tephrosin	aromatic ether; cyclic ketone; organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; pesticide	low
5-(tetradecyloxy)-2-furancarboxylic acid	aromatic ether; furoic acid	antineoplastic agent; apoptosis inducer; EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor; PPARalpha agonist	low
sc 58125	organofluorine compound; pyrazoles; sulfone	antineoplastic agent; cyclooxygenase 2 inhibitor	low
marimastat	hydroxamic acid; secondary carboxamide	antineoplastic agent; matrix metalloproteinase inhibitor	low
1'-acetoxychavicol acetate	acetate ester; phenylpropanoid	antineoplastic agent; NF-kappaB inhibitor; plant metabolite	low
clofarabine	adenosines; organofluorine compound	antimetabolite; antineoplastic agent	low
dioscin	hexacyclic triterpenoid; spiroketal; spirostanyl glycoside; trisaccharide derivative	anti-inflammatory agent; antifungal agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 1.14.18.1 (tyrosinase) inhibitor; hepatoprotective agent; metabolite	low
ginsenoside rh2	12beta-hydroxy steroid; 20-hydroxy steroid; beta-D-glucoside; ginsenoside; tetracyclic triterpenoid	antineoplastic agent; apoptosis inducer; bone density conservation agent; cardioprotective agent; hepatoprotective agent; plant metabolite	low
trapoxin a	epoxide; homodetic cyclic peptide; ketone	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor; fungal metabolite	low
celastrol	monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory drug; antineoplastic agent; antioxidant; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Hsp90 inhibitor; metabolite	low
4'-demethylepipodophyllotoxin	furonaphthodioxole; organic heterotetracyclic compound; phenols	antineoplastic agent	low
imatinib mesylate	methanesulfonate salt	anticoronaviral agent; antineoplastic agent; apoptosis inducer; tyrosine kinase inhibitor	low
aminolevulinic acid hydrochloride	hydrochloride	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	low
gefitinib	aromatic ether; monochlorobenzenes; monofluorobenzenes; morpholines; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
cgp 42112a	benzyl ester; oligopeptide; pyridinecarboxamide	angiotensin receptor agonist; anti-inflammatory agent; antineoplastic agent; neuroprotective agent; vasodilator agent	low
vadimezan	monocarboxylic acid; xanthones	antineoplastic agent	low
rubimaillin	benzochromene; methyl ester; phenols	acyl-CoA:cholesterol acyltransferase 2 inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; neuroprotective agent; NF-kappaB inhibitor; plant metabolite	low
4-carbamoylimidazolium 5-olate	hydroxyimidazole; monocarboxylic acid amide	antineoplastic agent	low
nsc 224070	1,4-benzoquinones; aziridines; enamine; primary alcohol; secondary amino compound	alkylating agent; antineoplastic agent	low
psorospermin	epoxide; organic heterotetracyclic compound; xanthones	antineoplastic agent; plant metabolite	low
methotrexate	dicarboxylic acid; monocarboxylic acid amide; pteridines	abortifacient; antimetabolite; antineoplastic agent; antirheumatic drug; dermatologic drug; DNA synthesis inhibitor; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; immunosuppressive agent	low
3,7-dihydroxytropolone	alpha-hydroxy ketone; cyclic ketone; enol; triol	antineoplastic agent; bacterial metabolite	low
delphinidin	5-hydroxyanthocyanidin	antineoplastic agent; biological pigment; plant metabolite	low
tamsulosin	5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide	alpha-adrenergic antagonist; antineoplastic agent	low
saintopin	tetracenequinones	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; fungal metabolite; intercalator	low
6-bromo-3-(bromomethyl)-7-methyl-2,3,7-trichloro-1-octene	monoterpenoid; organobromine compound; organochlorine compound	algal metabolite; antineoplastic agent; marine metabolite	low
ilomastat	hydroxamic acid; L-tryptophan derivative; N-acyl-amino acid	anti-inflammatory agent; antibacterial agent; antineoplastic agent; EC 3.4.24.24 (gelatinase A) inhibitor; neuroprotective agent	low
abiraterone	3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; pyridines	antineoplastic agent; EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor	low
yakuchinone-a	ketone; monomethoxybenzene; phenols	antineoplastic agent; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; EC 1.14.13.39 (nitric oxide synthase) inhibitor; metabolite	low
pomalidomide	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	low
tempol	aminoxyls; hydroxypiperidine	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; catalyst; hepatoprotective agent; nephroprotective agent; neuroprotective agent; radical scavenger	low
selenomethylselenocysteine	amino acid zwitterion; L-selenocysteine derivative; non-proteinogenic L-alpha-amino acid; Se-methylselenocysteine	antineoplastic agent	low
10-propargyl-10-deazaaminopterin	N-acyl-L-glutamic acid; pteridines; terminal acetylenic compound	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor	low
docetaxel	hydrate; secondary alpha-hydroxy ketone	antineoplastic agent	low
docetaxel anhydrous	secondary alpha-hydroxy ketone; tetracyclic diterpenoid	antimalarial; antineoplastic agent; photosensitizing agent	low
lonafarnib	4-{2-[4-(3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)piperidin-1-yl]-2-oxoethyl}piperidine-1-carboxamide	antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor	low
6-azauridine-5'-monophosphate	N-glycosyl-1,2,4-triazine; nucleoside monophosphate analogue	antineoplastic agent; EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor	low
ptk 787	succinate salt	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist	low
vatalanib	monochlorobenzenes; phthalazines; pyridines; secondary amino compound	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist	low
cyc 682	nitrile; nucleoside analogue; secondary carboxamide	antimetabolite; antineoplastic agent; DNA synthesis inhibitor; prodrug	low
canertinib	monochlorobenzenes; morpholines; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	low
methyl 5-aminolevulinate hydrochloride	hydrochloride	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	low
methyl 5-aminolevulinate	delta-amino acid ester	antineoplastic agent; dermatologic drug; photosensitizing agent; prodrug	low
tipifarnib	imidazoles; monochlorobenzenes; primary amino compound; quinolone	antineoplastic agent; apoptosis inducer; EC 2.5.1.58 (protein farnesyltransferase) inhibitor	low
aklavinone	anthracycline; methyl ester; tertiary alcohol; tetracenequinones	antineoplastic agent	low
actinodaphine	aporphine alkaloid; aromatic ether; organic heteropentacyclic compound; phenols; secondary amino compound	antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; plant metabolite; platelet aggregation inhibitor; topoisomerase inhibitor	low
anonaine	aporphine alkaloid; organic heteropentacyclic compound; oxacycle	antineoplastic agent; antiplasmodial drug; trypanocidal drug	low
4'-demethyldesoxypodophyllotoxin	furonaphthodioxole; gamma-lactone; lignan; methoxybenzenes; phenols	antineoplastic agent; antioxidant; immunosuppressive agent; plant metabolite	low
salvigenin	monohydroxyflavone; trimethoxyflavone	antilipemic drug; antineoplastic agent; apoptosis inhibitor; autophagy inducer; hypoglycemic agent; immunomodulator; neuroprotective agent; plant metabolite	low
deferrioxamine e	cyclic desferrioxamine; cyclic hydroxamic acid; macrocycle	antineoplastic agent; bacterial metabolite; marine metabolite; siderophore	low
ampelopsin	dihydromyricetin; secondary alpha-hydroxy ketone	antineoplastic agent; antioxidant; metabolite	low
methylselenic acid	one-carbon compound; organoselenium compound	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor; human xenobiotic metabolite	low
acetyl aleuritolic acid	acetate ester; monocarboxylic acid; pentacyclic triterpenoid	antineoplastic agent; plant metabolite	low
withanolide d	20-hydroxy steroid; 4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; secondary alcohol; tertiary alcohol; withanolide	antineoplastic agent	low
myricanone	aromatic ether; cyclic ketone; diarylheptanoid; methoxybenzenes; phenols	antineoplastic agent; plant metabolite	low
cirsilineol	dihydroxyflavone; trimethoxyflavone	antineoplastic agent; plant metabolite	low
6-methylthiohexyl isothiocyanate	isothiocyanate; methyl sulfide	antineoplastic agent; Arabidopsis thaliana metabolite; EC 4.1.1.17 (ornithine decarboxylase) inhibitor; neuroprotective agent	low
pectolinarin	dimethoxyflavone; disaccharide derivative; glycosyloxyflavone; monohydroxyflavanone; rutinoside	anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; plant metabolite	low
albicanol	carbobicyclic compound; homoallylic alcohol; primary alcohol; sesquiterpenoid	antifeedant; antifungal agent; antineoplastic agent; fungal metabolite; mammalian metabolite; marine metabolite; plant metabolite	low
5-o-methylembelin	enol ether; monohydroxy-1,4-benzoquinones	antileishmanial agent; antineoplastic agent; hepatitis C protease inhibitor; metabolite	low
asperphenamate	benzamides; carboxylic ester; L-phenylalanine derivative	antineoplastic agent	low
erlotinib	aromatic ether; quinazolines; secondary amino compound; terminal acetylenic compound	antineoplastic agent; epidermal growth factor receptor antagonist; protein kinase inhibitor	low
erlotinib hydrochloride	hydrochloride; terminal acetylenic compound	antineoplastic agent; protein kinase inhibitor	low
corynoline	benzophenanthridine alkaloid; cyclic acetal; isoquinolines; organic heterohexacyclic compound; secondary alcohol	antineoplastic agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; hepatoprotective agent; metabolite	low
helioxanthin	benzodioxoles; furonaphthodioxole; lignan	anti-HBV agent; antineoplastic agent; plant metabolite	low
top 53	furonaphthodioxole; gamma-lactone; organic heterotetracyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
5-heptadecylresorcinol	5-alkylresorcinol	antineoplastic agent; plant metabolite	low
minquartynoic acid	acetylenic fatty acid; hydroxy polyunsaturated fatty acid; long-chain fatty acid; straight-chain fatty acid; tetrayne	antimalarial; antineoplastic agent; antiviral agent	low
scutellarin	glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	antineoplastic agent; proteasome inhibitor	low
ergolide	acetate ester; cyclic ketone; gamma-lactone; organic heterotricyclic compound; sesquiterpene lactone	anti-inflammatory agent; antineoplastic agent; metabolite; NF-kappaB inhibitor; plant metabolite	low
2,5-dihydroxybenzyl alcohol	aromatic primary alcohol; phenols	antineoplastic agent; antioxidant; apoptosis inhibitor; fungal metabolite	low
chrysosplenol c	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; antiviral agent; plant metabolite	low
lanperisone	2-methyl-3-(pyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one	antineoplastic agent; calcium channel blocker; ferroptosis inducer; muscle relaxant; voltage-gated sodium channel blocker	low
(-)-gallocatechin gallate	catechin; gallate ester; polyphenol	antineoplastic agent; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; human xenobiotic metabolite; plant metabolite	low
orantinib	monocarboxylic acid; oxindoles; pyrroles	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist	low
lapatinib	furans; organochlorine compound; organofluorine compound; quinazolines	antineoplastic agent; tyrosine kinase inhibitor	low
firocoxib	butenolide; cyclopropanes; enol ether; sulfone	antineoplastic agent; cyclooxygenase 2 inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug	low
2-(4-morpholinoanilino)-6-cyclohexylaminopurine	morpholines; purines; secondary amino compound; tertiary amino compound	adenosine A3 receptor antagonist; antineoplastic agent; Aurora kinase inhibitor; cell dedifferentiation agent	low
sorafenib	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; phenylureas; pyridinecarboxamide	angiogenesis inhibitor; anticoronaviral agent; antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; ferroptosis inducer; tyrosine kinase inhibitor	low
lenalidomide	aromatic amine; dicarboximide; isoindoles; piperidones	angiogenesis inhibitor; antineoplastic agent; immunomodulator	low
lasofoxifene	aromatic ether; N-alkylpyrrolidine; naphthols; tetralins	antineoplastic agent; bone density conservation agent; cardioprotective agent; estrogen receptor agonist; estrogen receptor antagonist	low
l 778,123	hydrochloride	antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor; radiosensitizing agent	low
l 778,123	imidazoles; monochlorobenzenes; nitrile; piperazinone; tertiary amino compound	antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor	low
n-(3-chloro-7-indolyl)-1,4-benzenedisulphonamide	chloroindole; organochlorine compound; sulfonamide	antineoplastic agent; EC 4.2.1.1 (carbonic anhydrase) inhibitor	low
diflomotecan	epsilon-lactone; organic heteropentacyclic compound; organofluorine compound; organonitrogen heterocyclic compound; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
demecolcine	alkaloid; secondary amino compound	antineoplastic agent; microtubule-destabilising agent	low
dromostanolone propionate	3-oxo-5alpha-steroid; steroid ester	antineoplastic agent	low
vincaleukoblastine	acetate ester; indole alkaloid fundamental parent; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; tertiary alcohol; tertiary amino compound; vinca alkaloid	antineoplastic agent; immunosuppressive agent; microtubule-destabilising agent; plant metabolite	low
vincristine sulfate	organic sulfate salt	antineoplastic agent; geroprotector	low
estramustine	17beta-hydroxy steroid; carbamate ester; organochlorine compound	alkylating agent; antineoplastic agent; radiation protective agent	low
withaferin a	27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; primary alcohol; secondary alcohol; withanolide	antineoplastic agent; apoptosis inducer	low
noscapine	aromatic ether; benzylisoquinoline alkaloid; cyclic acetal; isobenzofuranone; organic heterobicyclic compound; organic heterotricyclic compound; tertiary amino compound	antineoplastic agent; antitussive; apoptosis inducer; plant metabolite	low
homoharringtonine	alkaloid ester; enol ether; organic heteropentacyclic compound; tertiary alcohol	anticoronaviral agent; antineoplastic agent; apoptosis inducer; protein synthesis inhibitor	low
elesclomol	carbohydrazide; thiocarbonyl compound	antineoplastic agent; apoptosis inducer	low
wortmannin	acetate ester; cyclic ketone; delta-lactone; organic heteropentacyclic compound	anticoronaviral agent; antineoplastic agent; autophagy inhibitor; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; geroprotector; Penicillium metabolite; radiosensitizing agent	low
rocaglamide	monocarboxylic acid amide; monomethoxybenzene; organic heterotricyclic compound	antileishmanial agent; antineoplastic agent; metabolite	low
anthricin	furonaphthodioxole; gamma-lactone; lignan; methoxybenzenes	antineoplastic agent; apoptosis inducer; plant metabolite	low
acronine	acridone derivatives; alkaloid	antineoplastic agent; metabolite	low
taiwanin c	benzodioxoles; furonaphthodioxole; lignan	antineoplastic agent; plant metabolite; platelet aggregation inhibitor	low
o-(chloroacetylcarbamoyl)fumagillol	carbamate ester; organochlorine compound; semisynthetic derivative; sesquiterpenoid; spiro-epoxide	angiogenesis inhibitor; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; methionine aminopeptidase 2 inhibitor; retinoic acid receptor alpha antagonist	low
bortezomib	amino acid amide; L-phenylalanine derivative; pyrazines	antineoplastic agent; antiprotozoal drug; protease inhibitor; proteasome inhibitor	low
gant 61	aminal; dialkylarylamine; pyridines; substituted aniline; tertiary amino compound	antineoplastic agent; apoptosis inducer; glioma-associated oncogene inhibitor; Hedgehog signaling pathway inhibitor	low
carnosine	amino acid zwitterion; dipeptide	anticonvulsant; antineoplastic agent; antioxidant; Daphnia magna metabolite; geroprotector; human metabolite; mouse metabolite; neuroprotective agent	low
pentostatin	coformycins	antimetabolite; antineoplastic agent; Aspergillus metabolite; bacterial metabolite; EC 3.5.4.4 (adenosine deaminase) inhibitor	low
canaline	amino acid zwitterion; non-proteinogenic L-alpha-amino acid	antimetabolite; antineoplastic agent; phytogenic insecticide; plant metabolite	low
hippeastrine	delta-lactone; indole alkaloid; organic heteropentacyclic compound; secondary alcohol	antineoplastic agent; metabolite	low
peonidin	5-hydroxyanthocyanidin	antineoplastic agent; antioxidant; apoptosis inducer; metabolite	low
glaucarubinone	carboxylic ester; organic heteropentacyclic compound; quassinoid; secondary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone; tetrol	antimalarial; antineoplastic agent; geroprotector; plant metabolite	low
helveticoside	14beta-hydroxy steroid; 5beta-hydroxy steroid; cardenolide glycoside; digitoxoside; monosaccharide derivative; steroid aldehyde; steroid lactone	antineoplastic agent; apoptosis inducer; plant metabolite	low
ginsenoside re	12beta-hydroxy steroid; 3beta-hydroxy-4,4-dimethylsteroid; 3beta-hydroxy steroid; beta-D-glucoside; disaccharide derivative; ginsenoside; tetracyclic triterpenoid	anti-inflammatory agent; antineoplastic agent; antioxidant; nephroprotective agent; neuroprotective agent; plant metabolite	low
ginsenoside rf	12beta-hydroxy steroid; 20-hydroxy steroid; 3beta-hydroxy-4,4-dimethylsteroid; 3beta-hydroxy steroid; beta-D-glucoside; disaccharide derivative; ginsenoside; tetracyclic triterpenoid	antineoplastic agent; apoptosis inducer; plant metabolite	low
ferruginol	abietane diterpenoid; carbotricyclic compound; meroterpenoid; phenols	antibacterial agent; antineoplastic agent; plant metabolite; protective agent	low
stevioside	beta-D-glucoside; bridged compound; diterpene glycoside; ent-kaurane diterpenoid; tetracyclic diterpenoid	anti-inflammatory agent; antineoplastic agent; antioxidant; hypoglycemic agent; plant metabolite; sweetening agent	low
decursinol	cyclic ether; delta-lactone; organic heterotricyclic compound; secondary alcohol	analgesic; antineoplastic agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite	low
naringin	(2S)-flavan-4-one; 4'-hydroxyflavanones; dihydroxyflavanone; disaccharide derivative; neohesperidoside	anti-inflammatory agent; antineoplastic agent; metabolite	low
eugeniin	beta-D-glucoside; ellagitannin; gallate ester; lactone	anti-HSV-1 agent; antifungal agent; antineoplastic agent; EC 3.2.1.20 (alpha-glucosidase) inhibitor; metabolite	low
knipholone	aromatic ketone; dihydroxyanthraquinone; methoxybenzenes; methyl ketone; polyphenol; resorcinols	antineoplastic agent; antioxidant; antiplasmodial drug; leukotriene antagonist; metabolite	low
gingerol	beta-hydroxy ketone; guaiacols	antineoplastic agent; plant metabolite	low
mucronulatol	hydroxyisoflavans; methoxyisoflavan	antineoplastic agent; plant metabolite	low
syringaresinol	syringaresinol	antineoplastic agent	low
enkephalin, methionine	pentapeptide; peptide zwitterion	analgesic; antineoplastic agent; delta-opioid receptor agonist; human metabolite; mu-opioid receptor agonist	low
devazepide	1,4-benzodiazepinone; indolecarboxamide	antineoplastic agent; apoptosis inducer; cholecystokinin antagonist; gastrointestinal drug	low
sodium arsenite	arsenic molecular entity; inorganic sodium salt	antibacterial agent; antifungal agent; antineoplastic agent; carcinogenic agent; herbicide; insecticide; rodenticide	low
surfactin c	cyclodepsipeptide; lipopeptide antibiotic; macrocyclic lactone	antibacterial agent; antifungal agent; antineoplastic agent; antiviral agent; metabolite; platelet aggregation inhibitor; surfactant	low
kerriamycin b	angucycline antibiotic	antineoplastic agent	low
carubicin	aminoglycoside antibiotic; anthracycline antibiotic; p-quinones; tertiary alpha-hydroxy ketone; tetracenequinones	antineoplastic agent; apoptosis inducer	low
tretinoin	retinoic acid; vitamin A	anti-inflammatory agent; antineoplastic agent; antioxidant; AP-1 antagonist; human metabolite; keratolytic drug; retinoic acid receptor agonist; retinoid X receptor agonist; signalling molecule	low
docosahexaenoate	docosahexaenoic acid; omega-3 fatty acid	algal metabolite; antineoplastic agent; Daphnia tenebrosa metabolite; human metabolite; mouse metabolite; nutraceutical	low
eicosapentaenoic acid	icosapentaenoic acid; omega-3 fatty acid	anticholesteremic drug; antidepressant; antineoplastic agent; Daphnia galeata metabolite; fungal metabolite; micronutrient; mouse metabolite; nutraceutical	low
formycin	formycin	antineoplastic agent	low
neocarzinostatin chromophore	cyclopentacyclononaoxirene; D-galactosaminide; dioxolane; monosaccharide derivative; naphthoate ester	antineoplastic agent	low
epothilone b	epothilone; epoxide	antineoplastic agent; apoptosis inducer; microtubule-stabilising agent	low
adenosine-5'-(n-ethylcarboxamide)	adenosines; monocarboxylic acid amide	adenosine A1 receptor agonist; adenosine A2A receptor agonist; antineoplastic agent; EC 3.1.4.* (phosphoric diester hydrolase) inhibitor; vasodilator agent	low
n(1)-guanyl-1,7-diaminoheptane	guanidines; primary amino compound	antineoplastic agent; EC 2.5.1.46 (deoxyhypusine synthase) inhibitor	low
diethylstilbestrol	olefinic compound; polyphenol	antifungal agent; antineoplastic agent; autophagy inducer; calcium channel blocker; carcinogenic agent; EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; endocrine disruptor; xenoestrogen	low
bms 214662	benzenes; benzodiazepine; imidazoles; nitrile; sulfonamide; thiophenes	antineoplastic agent; apoptosis inducer; EC 2.5.1.58 (protein farnesyltransferase) inhibitor	low
epothilone a	epothilone; epoxide	antineoplastic agent; metabolite; microtubule-stabilising agent; tubulin modulator	low
8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine	6-aminopurines; acetylenic compound; methoxybenzenes; monochlorobenzenes; organofluorine compound	antineoplastic agent; Hsp90 inhibitor	low
alitretinoin	retinoic acid	antineoplastic agent; keratolytic drug; metabolite; retinoid X receptor agonist	low
afimoxifene	phenols; tertiary amino compound	antineoplastic agent; estrogen receptor antagonist; metabolite	low
teniposide	aromatic ether; beta-D-glucoside; cyclic acetal; furonaphthodioxole; gamma-lactone; monosaccharide derivative; phenols; thiophenes	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
steviol	bridged compound; ent-kaurane diterpenoid; monocarboxylic acid; tertiary allylic alcohol; tetracyclic diterpenoid	antineoplastic agent	low
tiazofurin	1,3-thiazoles; C-glycosyl compound; monocarboxylic acid amide	antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; prodrug	low
melphalan	L-phenylalanine derivative; nitrogen mustard; non-proteinogenic L-alpha-amino acid; organochlorine compound	alkylating agent; antineoplastic agent; carcinogenic agent; drug allergen; immunosuppressive agent	low
prinomastat	aromatic ether; hydroxamic acid; pyridines; sulfonamide; thiomorpholines	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor; matrix metalloproteinase inhibitor	low
rubitecan	C-nitro compound; delta-lactone; pyranoindolizinoquinoline; semisynthetic derivative; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; prodrug	low
arsenic trioxide	arsenic oxide	antineoplastic agent; insecticide	low
rhapontin	rhaponticin	angiogenesis inhibitor; anti-allergic agent; anti-inflammatory agent; antilipemic drug; antineoplastic agent; apoptosis inducer; EC 2.3.1.85 (fatty acid synthase) inhibitor; hypoglycemic agent; neuroprotective agent; plant metabolite	low
isoliquiritigenin	chalcones	antineoplastic agent; biological pigment; EC 1.14.18.1 (tyrosinase) inhibitor; GABA modulator; geroprotector; metabolite; NMDA receptor antagonist	low
xanthohumol	aromatic ether; chalcones; polyphenol	anti-HIV-1 agent; antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor; metabolite	low
vedelianin	cyclic ether; organic heterotricyclic compound; resorcinols; stilbenoid	antineoplastic agent; plant metabolite	low
s 1033	(trifluoromethyl)benzenes; imidazoles; pyridines; pyrimidines; secondary amino compound; secondary carboxamide	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	low
amygdalin	amygdalin	antineoplastic agent; apoptosis inducer; plant metabolite	low
trilostane	17beta-hydroxy steroid; 3-hydroxy steroid; androstanoid; epoxy steroid; nitrile	abortifacient; antineoplastic agent; EC 1.1.1.210 [3beta(or 20alpha)-hydroxysteroid dehydrogenase] inhibitor	low
leuprolide acetate	acetate salt	antineoplastic agent; gonadotropin releasing hormone agonist	low
leuprolide	oligopeptide	anti-estrogen; antineoplastic agent; gonadotropin releasing hormone agonist	low
mercaptopurine	aryl thiol; purines; thiocarbonyl compound	anticoronaviral agent; antimetabolite; antineoplastic agent	low
3,3',4,5'-tetrahydroxystilbene	catechols; polyphenol; resorcinols; stilbenol	antineoplastic agent; apoptosis inducer; geroprotector; hypoglycemic agent; plant metabolite; protein kinase inhibitor; tyrosine kinase inhibitor	low
iFSP1	aromatic amine; nitrile; primary amino compound; pyridobenzimidazole; toluenes	antineoplastic agent; ferroptosis inducer; ferroptosis suppressor protein 1 inhibitor	low
4-iodo-6-phenylpyrimidine	biaryl; organoiodine compound; pyrimidines	antineoplastic agent; apoptosis inducer; macrophage migration inhibitory factor inhibitor	low
oncrasin-1	arenecarbaldehyde; indoles; monochlorobenzenes	antineoplastic agent; apoptosis inducer	low
curcumin	aromatic ether; beta-diketone; diarylheptanoid; enone; polyphenol	anti-inflammatory agent; antifungal agent; antineoplastic agent; biological pigment; contraceptive drug; dye; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; EC 1.1.1.21 (aldehyde reductase) inhibitor; EC 1.1.1.25 (shikimate dehydrogenase) inhibitor; EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor; EC 1.8.1.9 (thioredoxin reductase) inhibitor; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; flavouring agent; food colouring; geroprotector; hepatoprotective agent; immunomodulator; iron chelator; ligand; lipoxygenase inhibitor; metabolite; neuroprotective agent; nutraceutical; radical scavenger	low
cct018159	benzodioxine; pyrazoles; resorcinols	antineoplastic agent; apoptosis inducer; Hsp90 inhibitor	low
sulindac	monocarboxylic acid; organofluorine compound; sulfoxide	analgesic; antineoplastic agent; antipyretic; apoptosis inducer; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug; tocolytic agent	low
aurapten	coumarins; monoterpenoid	antihypertensive agent; antineoplastic agent; antioxidant; apoptosis inducer; dopaminergic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; gamma-secretase modulator; gastrointestinal drug; hepatoprotective agent; matrix metalloproteinase inhibitor; neuroprotective agent; plant metabolite; PPARalpha agonist; vulnerary	low
xl147	aromatic amine; benzothiadiazole; quinoxaline derivative; sulfonamide	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
mcb-613	cyclic ketone; enone; pyridines	antineoplastic agent; steroid receptor coactivator stimulator	low
thioguanine anhydrous	2-aminopurines	anticoronaviral agent; antimetabolite; antineoplastic agent	low
tamoxifen	stilbenoid; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; bone density conservation agent; EC 1.2.3.1 (aldehyde oxidase) inhibitor; EC 2.7.11.13 (protein kinase C) inhibitor; estrogen antagonist; estrogen receptor antagonist; estrogen receptor modulator	low
stattic	1-benzothiophenes; C-nitro compound; sulfone	antineoplastic agent; radiosensitizing agent; STAT3 inhibitor	low
krn 7000	glycophytoceramide; N-acyl-beta-D-galactosylphytosphingosine	allergen; antigen; antineoplastic agent; epitope; immunological adjuvant	low
10058-F4	olefinic compound; thiazolidinone	antineoplastic agent; apoptosis inducer	low
monastrol	enoate ester; ethyl ester; phenols; racemate; thioureas	antileishmanial agent; antimitotic; antineoplastic agent; EC 3.5.1.5 (urease) inhibitor	low
toremifene	aromatic ether; organochlorine compound; tertiary amine	antineoplastic agent; bone density conservation agent; estrogen antagonist; estrogen receptor modulator	low
u 0126	aryl sulfide; dinitrile; enamine; substituted aniline	antineoplastic agent; antioxidant; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; osteogenesis regulator; vasoconstrictor agent	low
beauvericin	cyclodepsipeptide	antibiotic insecticide; antifungal agent; antineoplastic agent; apoptosis inhibitor; fungal metabolite; ionophore; mycotoxin; P450 inhibitor	low
nelarabine	beta-D-arabinoside; monosaccharide derivative; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor; prodrug	low
bms 387032	1,3-oxazoles; 1,3-thiazoles; organic sulfide; piperidinecarboxamide; secondary carboxamide	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
manool	labdane diterpenoid; tertiary alcohol	antibacterial agent; antineoplastic agent; plant metabolite	low
amrubicin	anthracycline antibiotic; methyl ketone; primary amino compound; quinone; tetracenes	antineoplastic agent; prodrug; topoisomerase II inhibitor	low
ospemifene	aromatic ether; organochlorine compound; primary alcohol	anti-inflammatory agent; antineoplastic agent; estrogen receptor modulator	low
tandutinib	aromatic ether; N-arylpiperazine; N-carbamoylpiperazine; phenylureas; piperidines; quinazolines; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
dasatinib	1,3-thiazoles; aminopyrimidine; monocarboxylic acid amide; N-(2-hydroxyethyl)piperazine; N-arylpiperazine; organochlorine compound; secondary amino compound; tertiary amino compound	anticoronaviral agent; antineoplastic agent; tyrosine kinase inhibitor	low
emetine dihydrochloride	hydrochloride	anticoronaviral agent; antimalarial; antineoplastic agent; antiprotozoal drug; antiviral agent; autophagy inhibitor; emetic; protein synthesis inhibitor	low
bigelovin	acetate ester; cyclic ketone; gamma-lactone; organic heterotricyclic compound; sesquiterpene lactone	antineoplastic agent; apoptosis inducer; immunomodulator; plant metabolite	low
zd 6474	aromatic ether; organobromine compound; organofluorine compound; piperidines; quinazolines; secondary amine	antineoplastic agent; tyrosine kinase inhibitor	low
l 663536	aryl sulfide; indoles; monocarboxylic acid; monochlorobenzenes	antineoplastic agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; leukotriene antagonist	low
4-benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione	benzenes; thiadiazolidine	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; neuroprotective agent	low
sc 560	aromatic ether; monochlorobenzenes; organofluorine compound; pyrazoles	angiogenesis modulating agent; antineoplastic agent; apoptosis inducer; cyclooxygenase 1 inhibitor; non-steroidal anti-inflammatory drug	low
alsterpaullone	C-nitro compound; caprolactams; organic heterotetracyclic compound	anti-HIV-1 agent; antineoplastic agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor	low
ginkgetin	biflavonoid; hydroxyflavone; methoxyflavone; ring assembly	anti-HSV-1 agent; antineoplastic agent; cyclooxygenase 2 inhibitor; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; metabolite	low
eupatilin	dihydroxyflavone; trimethoxyflavone	anti-inflammatory agent; anti-ulcer drug; antineoplastic agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; metabolite	low
quercetin	7-hydroxyflavonol; pentahydroxyflavone	antibacterial agent; antineoplastic agent; antioxidant; Aurora kinase inhibitor; chelator; EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor; geroprotector; phytoestrogen; plant metabolite; protein kinase inhibitor; radical scavenger	low
biochanin a	4'-methoxyisoflavones; 7-hydroxyisoflavones	antineoplastic agent; EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor; phytoestrogen; plant metabolite; tyrosine kinase inhibitor	low
vitexin	C-glycosyl compound; trihydroxyflavone	antineoplastic agent; EC 3.2.1.20 (alpha-glucosidase) inhibitor; plant metabolite; platelet aggregation inhibitor	low
apigenin	trihydroxyflavone	antineoplastic agent; metabolite	low
luteolin	3'-hydroxyflavonoid; tetrahydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; c-Jun N-terminal kinase inhibitor; EC 2.3.1.85 (fatty acid synthase) inhibitor; immunomodulator; nephroprotective agent; plant metabolite; radical scavenger; vascular endothelial growth factor receptor antagonist	low
calcitriol	D3 vitamins; hydroxycalciol; triol	antineoplastic agent; antipsoriatic; bone density conservation agent; calcium channel agonist; calcium channel modulator; hormone; human metabolite; immunomodulator; metabolite; mouse metabolite; nutraceutical	low
herbacetin	7-hydroxyflavonol; pentahydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antilipemic drug; antineoplastic agent; apoptosis inducer; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 4.1.1.17 (ornithine decarboxylase) inhibitor; plant metabolite	low
hymecromone	hydroxycoumarin	antineoplastic agent; hyaluronic acid synthesis inhibitor	low
chrysoeriol	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; antioxidant; metabolite	low
dexmedetomidine	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; metabolite	low
bryostatin 1	acetate ester; bryostatins; cyclic hemiketal; enoate ester; methyl ester; organic heterotetracyclic compound; secondary alcohol	alpha-secretase activator; anti-HIV-1 agent; antineoplastic agent; marine metabolite; protein kinase C agonist	low
quercetin 3-o-glucopyranoside	beta-D-glucoside; monosaccharide derivative; quercetin O-glucoside; tetrahydroxyflavone	antineoplastic agent; antioxidant; antipruritic drug; bone density conservation agent; geroprotector; histamine antagonist; osteogenesis regulator; plant metabolite	low
9-deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin d2	prostaglandins J; secondary alcohol	antineoplastic agent; antiviral agent	low
genistein	7-hydroxyisoflavones	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; human urinary metabolite; phytoestrogen; plant metabolite; tyrosine kinase inhibitor	low
pyrvinium	quinolinium ion	anthelminthic drug; antineoplastic agent	low
cyclobenzaprine	9,11,13-octadecatrienoic acid	antineoplastic agent; plant metabolite	low
butein	chalcones; polyphenol	antineoplastic agent; antioxidant; EC 1.1.1.21 (aldehyde reductase) inhibitor; geroprotector; hypoglycemic agent; plant metabolite; radiosensitizing agent; tyrosine kinase inhibitor	low
cucurbitacin i	cucurbitacin; tertiary alpha-hydroxy ketone	antineoplastic agent; plant metabolite	low
daphnoretin	aromatic ether; hydroxycoumarin	antineoplastic agent; antiviral agent; metabolite	low
costunolide	germacranolide; heterobicyclic compound	anthelminthic drug; antiinfective agent; antineoplastic agent; antiparasitic agent; antiviral drug; metabolite	low
eupatolide	gamma-lactone; germacranolide; homoallylic alcohol; secondary alcohol	antineoplastic agent; plant metabolite	low
oleuropein	beta-D-glucoside; catechols; diester; methyl ester; pyrans; secoiridoid glycoside	anti-inflammatory agent; antihypertensive agent; antineoplastic agent; antioxidant; apoptosis inducer; NF-kappaB inhibitor; nutraceutical; plant metabolite; radical scavenger	low
agathisflavone	biaryl; biflavonoid; hydroxyflavone	antineoplastic agent; antiviral agent; hepatoprotective agent; metabolite	low
baicalein	trihydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antibacterial agent; anticoronaviral agent; antifungal agent; antineoplastic agent; antioxidant; apoptosis inducer; EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor; EC 4.1.1.17 (ornithine decarboxylase) inhibitor; ferroptosis inhibitor; geroprotector; hormone antagonist; plant metabolite; prostaglandin antagonist; radical scavenger	low
chrysin	7-hydroxyflavonol; dihydroxyflavone	anti-inflammatory agent; antineoplastic agent; antioxidant; EC 2.7.11.18 (myosin-light-chain kinase) inhibitor; hepatoprotective agent; plant metabolite	low
diosmetin	3'-hydroxyflavonoid; monomethoxyflavone; trihydroxyflavone	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; bone density conservation agent; cardioprotective agent; plant metabolite; tropomyosin-related kinase B receptor agonist; vasodilator agent	low
hinokiflavone	aromatic ether; biflavonoid; hydroxyflavone	antineoplastic agent; metabolite; neuroprotective agent	low
hispidulin	monomethoxyflavone; trihydroxyflavone	anti-inflammatory agent; anticonvulsant; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite	low
gartanin	polyphenol; xanthones	antineoplastic agent; plant metabolite	low
norathyriol	polyphenol; xanthones	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor; plant metabolite	low
morin	7-hydroxyflavonol; pentahydroxyflavone	angiogenesis modulating agent; anti-inflammatory agent; antibacterial agent; antihypertensive agent; antineoplastic agent; antioxidant; EC 5.99.1.2 (DNA topoisomerase) inhibitor; hepatoprotective agent; metabolite; neuroprotective agent	low
morusin	extended flavonoid; trihydroxyflavone	antineoplastic agent; plant metabolite	low
myricetin	7-hydroxyflavonol; hexahydroxyflavone	antineoplastic agent; antioxidant; cyclooxygenase 1 inhibitor; food component; geroprotector; hypoglycemic agent; plant metabolite	low
robustaflavone	biflavonoid; hydroxyflavone; ring assembly	anti-HBV agent; antineoplastic agent; antioxidant; metabolite	low
tricetin	pentahydroxyflavone	antineoplastic agent; metabolite	low
wogonin	dihydroxyflavone; monomethoxyflavone	angiogenesis inhibitor; antineoplastic agent; cyclooxygenase 2 inhibitor; plant metabolite	low
daidzein	7-hydroxyisoflavones	antineoplastic agent; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; phytoestrogen; plant metabolite	low
astringin	beta-D-glucoside; monosaccharide derivative; polyphenol; stilbenoid	antineoplastic agent; antioxidant; metabolite	low
pterostilbene	diether; methoxybenzenes; stilbenol	anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; hypoglycemic agent; neuroprotective agent; neurotransmitter; plant metabolite; radical scavenger	low
irilone	hydroxyisoflavone; organic heterotricyclic compound; oxacycle	antineoplastic agent; immunomodulator; metabolite	low
caffeic acid phenethyl ester	alkyl caffeate ester	anti-inflammatory agent; antibacterial agent; antineoplastic agent; antioxidant; antiviral agent; immunomodulator; metabolite; neuroprotective agent	low
wedelolactone	aromatic ether; coumestans; delta-lactone; polyphenol	antineoplastic agent; apoptosis inducer; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; hepatoprotective agent; metabolite	low
rottlerin	aromatic ketone; benzenetriol; chromenol; enone; methyl ketone	anti-allergic agent; antihypertensive agent; antineoplastic agent; apoptosis inducer; K-ATP channel agonist; metabolite	low
tectochrysin	monohydroxyflavone; monomethoxyflavone	antidiarrhoeal drug; antineoplastic agent; plant metabolite	low
plaunotol	diterpenoid; primary alcohol	anti-ulcer drug; antibacterial agent; antineoplastic agent; apoptosis inducer; nephroprotective agent; plant metabolite; vulnerary	low
tranilast	amidobenzoic acid; cinnamamides; dimethoxybenzene; secondary carboxamide	anti-allergic agent; anti-asthmatic drug; antineoplastic agent; aryl hydrocarbon receptor agonist; calcium channel blocker; hepatoprotective agent; nephroprotective agent	low
tocotrienol, beta	tocotrienol; vitamin E	antineoplastic agent; apoptosis inducer; plant metabolite	low
gamma-tocotrienol	tocotrienol; vitamin E	antineoplastic agent; antioxidant; apoptosis inducer; hepatoprotective agent; plant metabolite; radiation protective agent	low
tocotrienol, delta	tocotrienol; vitamin E	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; bone density conservation agent; NF-kappaB inhibitor; plant metabolite; radiation protective agent; Saccharomyces cerevisiae metabolite	low
4'-hydroxychalcone	chalcones; phenols	anti-inflammatory agent; antineoplastic agent	low
isotretinoin	retinoic acid	antineoplastic agent; keratolytic drug; teratogenic agent	low
9,11-linoleic acid	octadeca-9,11-dienoic acid	anti-inflammatory agent; antiatherogenic agent; antineoplastic agent; apoptosis inducer; bacterial xenobiotic metabolite; human metabolite	low
camostat mesylate	methanesulfonate salt	anti-inflammatory agent; anticoronaviral agent; antifibrinolytic drug; antihypertensive agent; antineoplastic agent; antiviral agent; serine protease inhibitor	low
sirolimus	antibiotic antifungal drug; cyclic acetal; cyclic ketone; ether; macrolide lactam; organic heterotricyclic compound; secondary alcohol	antibacterial drug; anticoronaviral agent; antineoplastic agent; bacterial metabolite; geroprotector; immunosuppressive agent; mTOR inhibitor	low
3',4',7-trihydroxyisoflavone	7-hydroxyisoflavones	antineoplastic agent; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor; metabolite	low
alvocidib	dihydroxyflavone; hydroxypiperidine; monochlorobenzenes; tertiary amino compound	antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
fenretinide	monocarboxylic acid amide; retinoid	antineoplastic agent; antioxidant	low
4-oxoretinol	cyclic ketone; enone; primary allylic alcohol; retinoid	antineoplastic agent	low
4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid	benzoic acids; naphthalenes; retinoid	antineoplastic agent; retinoic acid receptor agonist; teratogenic agent	low
vinorelbine	acetate ester; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; ring assembly; vinca alkaloid	antineoplastic agent; photosensitizing agent	low
centaureidin	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; plant metabolite	low
3,3'-di-o-methylquercetin	3'-methoxyflavones; dimethoxyflavone; trihydroxyflavone	antibacterial agent; antineoplastic agent; apoptosis inducer; plant metabolite	low
ethyl caffeate	alkyl caffeate ester; ethyl ester; hydroxycinnamic acid	anti-inflammatory agent; antineoplastic agent; metabolite	low
andrographolide	carbobicyclic compound; gamma-lactone; labdane diterpenoid; primary alcohol; secondary alcohol	anti-HIV agent; anti-inflammatory drug; antineoplastic agent; metabolite	low
isoginkgetin	aromatic ether; biflavonoid	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor; plant metabolite	low
cudraflavone c	tetrahydroxyflavone	antibacterial agent; antineoplastic agent; plant metabolite	low
neobavaisoflavone	7-hydroxyisoflavones	antineoplastic agent; EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor; plant metabolite; platelet aggregation inhibitor	low
neoglycyrol	aromatic ether; coumestans; delta-lactone; polyphenol	antineoplastic agent; plant metabolite	low
5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one	dihydroxyflavone; monomethoxyflavone	antineoplastic agent; EC 1.14.13.39 (nitric oxide synthase) inhibitor	low
spiraeoside	beta-D-glucoside; flavonols; monosaccharide derivative; quercetin O-glucoside; tetrahydroxyflavone	antineoplastic agent; antioxidant; plant metabolite	low
rhamnazin	aromatic ether; dimethoxyflavone; phenols; trihydroxyflavone	antineoplastic agent; plant metabolite	low
oridonin	cyclic hemiketal; enone; ent-kaurane diterpenoid; organic heteropentacyclic compound; secondary alcohol	angiogenesis inhibitor; anti-asthmatic agent; antibacterial agent; antineoplastic agent; apoptosis inducer; plant metabolite	low
pd 166866	biaryl; dimethoxybenzene; primary arylamine; pyridopyrimidine; ureas	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
bosutinib	aminoquinoline; aromatic ether; dichlorobenzene; N-methylpiperazine; nitrile; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor	low
semaxinib	olefinic compound; oxindoles; pyrroles	angiogenesis modulating agent; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; vascular endothelial growth factor receptor antagonist	low
su 11248	monocarboxylic acid amide; pyrroles	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; immunomodulator; neuroprotective agent; vascular endothelial growth factor receptor antagonist	low
palbociclib	aminopyridine; aromatic ketone; cyclopentanes; piperidines; pyridopyrimidine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
mitoguazone	guanidines; hydrazone	antineoplastic agent; apoptosis inducer; EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor	low
ergosterol-5,8-peroxide	3beta-sterol; ergostanoid; organic peroxide; phytosterols	antimycobacterial drug; antineoplastic agent; metabolite; trypanocidal drug	low
ermanin	dihydroxyflavone; dimethoxyflavone	anti-inflammatory agent; antimycobacterial drug; antineoplastic agent; apoptosis inducer; plant metabolite	low
romidepsin	cyclodepsipeptide; heterocyclic antibiotic; organic disulfide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
sulindac sulfide	aryl sulfide; monocarboxylic acid; organofluorine compound	antineoplastic agent; apoptosis inducer; non-steroidal anti-inflammatory drug	low
bay 11-7085	benzenes; nitrile; sulfone	anti-inflammatory agent; antibacterial agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.11.10 (IkappaB kinase) inhibitor; ferroptosis inducer; NF-kappaB inhibitor	low
macluraxanthone b	phenols; xanthones	anti-HIV agent; antineoplastic agent; metabolite	low
flavokawain b	chalcones; dimethoxybenzene; phenols	anti-inflammatory agent; antileishmanial agent; antineoplastic agent; apoptosis inducer; metabolite	low
tamsulosin hydrochloride	hydrochloride	alpha-adrenergic antagonist; antineoplastic agent	low
batimastat	hydroxamic acid; L-phenylalanine derivative; organic sulfide; secondary carboxamide; thiophenes; triamide	angiogenesis inhibitor; antineoplastic agent; matrix metalloproteinase inhibitor	low
glyceryl behenate	1-monoglyceride; fatty acid ester	antineoplastic agent; plant metabolite	low
jaceosidin	dimethoxyflavone; trihydroxyflavone	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; metabolite	low
5,7,3'-trihydroxy-3,4'-dimethoxyflavone	dimethoxyflavone; trihydroxyflavone	antineoplastic agent; metabolite	low
pederin	cyclic ketal; diol; oxanes; polyketide; secondary alcohol; secondary carboxamide	antimitotic; antineoplastic agent; bacterial metabolite; vesicant	low
artocarpin lectin	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; metabolite	low
cisplatin	diamminedichloroplatinum	antineoplastic agent; apoptosis inducer; cross-linking reagent; ferroptosis inducer; genotoxin; mutagen; nephrotoxin; photosensitizing agent	low
bleomycin	bleomycin	antineoplastic agent; metabolite	low
beta-aminopropionitrile fumarate (2:1)	fumarate salt	antineoplastic agent; antirheumatic drug; collagen cross-linking inhibitor; plant metabolite	low
gamma-mangostin	phenols; xanthones	antineoplastic agent; plant metabolite; protein kinase inhibitor	low
demethoxycurcumin	beta-diketone; diarylheptanoid; enone; polyphenol	anti-inflammatory agent; antineoplastic agent; metabolite	low
cystothiazole a	1,3-thiazoles; biaryl; enoate ester; enol ether; methyl ester; organonitrogen heterocyclic antibiotic	antifungal agent; antineoplastic agent; bacterial metabolite	low
lespenefril	alpha-L-rhamnoside; dihydroxyflavone; glycosyloxyflavone; monosaccharide derivative; polyphenol	anti-inflammatory agent; antidepressant; antineoplastic agent; apoptosis inducer; bone density conservation agent; hypoglycemic agent; immunomodulator; plant metabolite	low
baohuoside i	glycosyloxyflavone	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; plant metabolite	low
arglabin	epoxide; gamma-lactone; organic heterotetracyclic compound; sesquiterpene lactone	antineoplastic agent; metabolite	low
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one	enone; pyridines	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor	low
ma-1	carboxamidine; organochlorine compound; pyrimidone; pyrrolidines	antineoplastic agent; EC 2.4.2.4 (thymidine phosphorylase) inhibitor	low
apratoxin a	1,3-thiazoles; apratoxin	antineoplastic agent; metabolite	low
coronardine	alkaloid ester; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound	antileishmanial agent; antineoplastic agent; apoptosis inducer; plant metabolite	low
ascofuranone	dihydroxybenzaldehyde; meroterpenoid; monochlorobenzenes; olefinic compound; resorcinols; sesquiterpenoid; tetrahydrofuranone	angiogenesis inhibitor; antilipemic drug; antineoplastic agent; antiprotozoal drug; fungal metabolite	low
columbianadin	alpha,beta-unsaturated carboxylic ester; furanocoumarin	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; hepatoprotective agent; plant metabolite; rat metabolite	low
rhizoxin	1,3-oxazoles; epoxide; macrolide antibiotic	antimitotic; antineoplastic agent; metabolite	low
sibiromycin	aminoglycoside antibiotic; hemiaminal; phenols; pyrrolobenzodiazepine	antineoplastic agent; bacterial metabolite	low
bryostatin 2	bryostatins; cyclic hemiketal; enoate ester; methyl ester; organic heterotetracyclic compound; secondary alcohol	antineoplastic agent; marine metabolite; protein kinase C agonist	low
everolimus	cyclic acetal; cyclic ketone; ether; macrolide lactam; primary alcohol; secondary alcohol	anticoronaviral agent; antineoplastic agent; geroprotector; immunosuppressive agent; mTOR inhibitor	low
13(S)-HODE	HODE	antineoplastic agent; human xenobiotic metabolite; mouse metabolite	low
ixabepilone	1,3-thiazoles; beta-hydroxy ketone; epoxide; lactam; macrocycle	antineoplastic agent; microtubule-destabilising agent	low
axitinib	aryl sulfide; benzamides; indazoles; pyridines	antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	low
salvianolic acid B	1-benzofurans; catechols; dicarboxylic acid; enoate ester; polyphenol	anti-inflammatory agent; antidepressant; antineoplastic agent; antioxidant; apoptosis inducer; autophagy inhibitor; cardioprotective agent; hepatoprotective agent; hypoglycemic agent; neuroprotective agent; osteogenesis regulator; plant metabolite	low
l 744832	benzenes; ether; isopropyl ester; secondary carboxamide; sulfone; thiol	antineoplastic agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; geroprotector	low
sophoraflavanone a	(2S)-flavan-4-one; 4'-hydroxyflavanones; trihydroxyflavanone	antibacterial agent; antineoplastic agent; metabolite	low
tanespimycin	1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound; secondary amino compound	antineoplastic agent; apoptosis inducer; Hsp90 inhibitor	low
manzamine a	alkaloid; beta-carbolines; isoquinolines	animal metabolite; anti-HSV-1 agent; antimalarial; antineoplastic agent; EC 2.7.11.26 (tau-protein kinase) inhibitor; marine metabolite	low
aureothin	4-pyranones; C-nitro compound; ketene acetal; olefinic compound; oxolanes	antibacterial agent; antifungal agent; antineoplastic agent; antiparasitic agent; bacterial metabolite; EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor	low
fostriecin	2-pyranones; olefinic compound; phosphate monoester; polyketide; primary allylic alcohol; secondary allylic alcohol; triol	antineoplastic agent; apoptosis inhibitor; bacterial metabolite; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; topoisomerase II inhibitor	low
artesunate	artemisinin derivative; cyclic acetal; dicarboxylic acid monoester; hemisuccinate; semisynthetic derivative; sesquiterpenoid	antimalarial; antineoplastic agent; ferroptosis inducer	low
ru 58668	17beta-hydroxy steroid; 3-hydroxy steroid; aromatic ether; organofluorine compound; sulfone	anti-estrogen; antineoplastic agent; estrogen receptor antagonist	low
soblidotin	tetrapeptide	antineoplastic agent; apoptosis inducer; microtubule-destabilising agent	low
beta-elemene	beta-elemene	antineoplastic agent	low
laulimalide	carboxylic ester; epoxide; macrolide; secondary alcohol; secondary allylic alcohol	animal metabolite; antimitotic; antineoplastic agent; marine metabolite; microtubule-stabilising agent	low
jwh-133	benzochromene; dibenzopyran; organic heterotricyclic compound	analgesic; anti-inflammatory agent; antineoplastic agent; apoptosis inhibitor; CB2 receptor agonist; opioid analgesic; vasodilator agent	low
belinostat	hydroxamic acid; olefinic compound; sulfonamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
on 01910	N-[2-methoxy-5-({[2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine	antineoplastic agent; apoptosis inducer; EC 2.7.11.21 (polo kinase) inhibitor; microtubule-destabilising agent	low
panobinostat	cinnamamides; hydroxamic acid; methylindole; secondary amino compound	angiogenesis modulating agent; antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
bml 210	dicarboxylic acid diamide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor	low
bufalin	14beta-hydroxy steroid; 3beta-hydroxy steroid	animal metabolite; anti-inflammatory agent; antineoplastic agent; cardiotonic drug	low
alpha-solanine	glycoalkaloid; organic heterohexacyclic compound; steroid saponin; trisaccharide derivative	antineoplastic agent; apoptosis inducer; phytotoxin; plant metabolite	low
rhosin	D-tryptophan derivative; hydrazone; quinoxaline derivative	antineoplastic agent; RhoA inhibitor; RhoC inhibitor	low
s-allylcysteine	L-alpha-amino acid zwitterion; S-hydrocarbyl-L-cysteine	antineoplastic agent; metabolite	low
2-hydroxy-9-cis-octadecenoic acid	2-hydroxy fatty acid; hydroxy monounsaturated fatty acid; long-chain fatty acid	antihypertensive agent; antineoplastic agent; apoptosis inducer	low
dolastatin 10	1,3-thiazoles; tetrapeptide	animal metabolite; antineoplastic agent; apoptosis inducer; marine metabolite; microtubule-destabilising agent	low
plitidepsin	didemnin	anticoronaviral agent; antineoplastic agent; marine metabolite	low
abiraterone acetate	pyridines; sterol ester	antineoplastic agent; EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor; prodrug	low
lenvatinib	aromatic amide; aromatic ether; cyclopropanes; monocarboxylic acid amide; monochlorobenzenes; phenylureas; quinolines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist; orphan drug; vascular endothelial growth factor receptor antagonist	low
nsc 716970	aromatic amine; aromatic ether; indolecarboxamide; organochlorine compound	antineoplastic agent	low
pd 0325901	difluorobenzene; hydroxamic acid ester; monofluorobenzenes; organoiodine compound; propane-1,2-diols; secondary amino compound	antineoplastic agent; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor	low
midostaurin	benzamides; gamma-lactam; indolocarbazole; organic heterooctacyclic compound	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor	low
jasplakinolide	cyclodepsipeptide; phenols	actin polymerisation inducer; animal metabolite; antifungal agent; antineoplastic agent; apoptosis inducer; marine metabolite; neuroprotective agent	low
muromonab-cd3	alkaloid; macrocycle; organic heteropentacyclic compound; organonitrogen heterocyclic compound; oxacycle; tertiary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; IP3 receptor antagonist; marine metabolite	low
ginsenoside m1	12beta-hydroxy steroid; 3beta-hydroxy-4,4-dimethylsteroid; 3beta-hydroxy steroid; beta-D-glucoside; ginsenoside; tetracyclic triterpenoid	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; hepatoprotective agent; plant metabolite	low
cabazitaxel	tetracyclic diterpenoid	antineoplastic agent; microtubule-stabilising agent	low
elisidepsin	cyclodepsipeptide	antineoplastic agent	low
fr 148083	aromatic ether; macrolide; phenols; secondary alcohol; secondary alpha-hydroxy ketone	antibacterial agent; antineoplastic agent; metabolite; NF-kappaB inhibitor	low
mocetinostat	aminopyrimidine; benzamides; pyridines; secondary amino compound; secondary carboxamide; substituted aniline	antineoplastic agent; apoptosis inducer; autophagy inducer; cardioprotective agent; EC 3.5.1.98 (histone deacetylase) inhibitor; hepatotoxic agent	low
tln 4601	dibenzodiazepine; farnesane sesquiterpenoid; olefinic compound; secondary amine; triol	antineoplastic agent; antioxidant; cathepsin L (EC 3.4.22.15) inhibitor	low
scio-469	aromatic amide; aromatic ketone; chloroindole; dicarboxylic acid diamide; indolecarboxamide; monofluorobenzenes; N-acylpiperazine; N-alkylpiperazine	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
cp 724714	2-methoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-6-quinazolinyl]prop-2-enyl]acetamide	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; hepatotoxic agent	low
9-methoxycanthin-6-one	aromatic ether; indole alkaloid; organic heterotetracyclic compound	antineoplastic agent; antiplasmodial drug; metabolite	low
pi103	aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
5-chloro-6-(1-(2-iminopyrrolidinyl) methyl)uracil hydrochloride	hydrochloride; iminium salt	antineoplastic agent; EC 2.4.2.4 (thymidine phosphorylase) inhibitor	low
fty 720p	monoalkyl phosphate; primary alcohol; primary amino compound	antineoplastic agent; immunosuppressive agent; sphingosine-1-phosphate receptor agonist	low
hmr 1275	hydrochloride	antineoplastic agent; antirheumatic drug; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
zm 447439	aromatic ether; benzamides; morpholines; polyether; quinazolines; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; Aurora kinase inhibitor	low
hki 272	nitrile; quinolines	antineoplastic agent; tyrosine kinase inhibitor	low
ginsenoside f2	12beta-hydroxy steroid; beta-D-glucoside; ginsenoside; tetracyclic triterpenoid	antineoplastic agent; apoptosis inducer; plant metabolite	low
ginsenoside rg3	ginsenoside; glycoside; tetracyclic triterpenoid	angiogenesis modulating agent; antineoplastic agent; apoptosis inducer; plant metabolite	low
es-285	amino alcohol; sphingoid	antineoplastic agent	low
hypothemycin	aromatic ether; diol; enone; epoxide; macrolide; phenols; polyketide; secondary alpha-hydroxy ketone	antifungal agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; fungal metabolite	low
rucaparib	azepinoindole; caprolactams; organofluorine compound; secondary amino compound	antineoplastic agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	low
jte 607	hydrochloride	anti-inflammatory agent; antineoplastic agent; apoptosis inducer; cardioprotective agent; CPSF3 inhibitor; prodrug	low
pasireotide	homodetic cyclic peptide; peptide hormone	antineoplastic agent	low
npi 2358	2,5-diketopiperazines; benzenes; imidazoles; olefinic compound	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; microtubule-destabilising agent	low
rubraxanthone	aromatic ether; polyphenol; xanthones	antibacterial agent; antineoplastic agent; metabolite	low
NNC 55-0396 (free base)	benzimidazoles; cyclopropanecarboxylate ester; organofluorine compound; tertiary amino compound; tetralins	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; neuroprotective agent; potassium channel blocker; T-type calcium channel blocker	low
sr 11302	alpha,beta-unsaturated monocarboxylic acid; retinoid; toluenes	antineoplastic agent; AP-1 antagonist	low
sch 51344	aromatic amine; aromatic ether; primary alcohol; pyrazoloquinoline; secondary amino compound	antineoplastic agent	low
4alpha-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid	11-oxo steroid; 3-oxo steroid; 7-oxo steroid; ergostanoid; monocarboxylic acid; steroid acid	anti-inflammatory agent; antineoplastic agent; plant metabolite	low
osu 03012	antibiotic antifungal drug; aromatic amide; glycine derivative; organofluorine compound; phenanthrenes; pyrazoles	antineoplastic agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
ly2090314	diazepinoindole; imidazopyridine; maleimides; monofluorobenzenes; piperidinecarboxamide; ureas	antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; Wnt signalling activator	low
cerberin	acetate ester; cardenolide glycoside; monosaccharide derivative	antineoplastic agent; metabolite	low
pateamine a	1,3-thiazoles; macrodiolide; olefinic compound; primary amino compound; tertiary amino compound	antineoplastic agent; antiviral agent; eukaryotic initiation factor 4F inhibitor; marine metabolite	low
6-hydroxytaxol	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent	low
masitinib	1,3-thiazoles; benzamides; N-alkylpiperazine; pyridines	antineoplastic agent; antirheumatic drug; tyrosine kinase inhibitor	low
avenanthramide b	amidobenzoic acid; cinnamamides; monohydroxybenzoic acid; monomethoxybenzene; phenols; secondary carboxamide	antineoplastic agent; apoptosis inducer; phytoalexin	low
ageladine a	alkaloid; aromatic amine; imidazopyridine; organobromine compound; pyrroles	angiogenesis inhibitor; antineoplastic agent; matrix metalloproteinase inhibitor; metabolite	low
ly-2157299	aromatic amide; methylpyridines; monocarboxylic acid amide; pyrrolopyrazole; quinolines	antineoplastic agent; TGFbeta receptor antagonist	low
pazopanib	aminopyrimidine; indazoles; sulfonamide	angiogenesis modulating agent; antineoplastic agent; tyrosine kinase inhibitor; vascular endothelial growth factor receptor antagonist	low
azd 6244	benzimidazoles; bromobenzenes; hydroxamic acid ester; monochlorobenzenes; organofluorine compound; secondary amino compound	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
azd2858	aromatic amine; N-methylpiperazine; pyrazines; pyridines; secondary carboxamide; sulfonamide	antineoplastic agent; bone density conservation agent; EC 2.7.11.26 (tau-protein kinase) inhibitor; Wnt signalling activator	low
bibw 2992	aromatic ether; enamide; furans; monochlorobenzenes; organofluorine compound; quinazolines; secondary carboxamide; tertiary amino compound	antineoplastic agent; tyrosine kinase inhibitor	low
bl1521	enamide; hydroxamic acid; monocarboxylic acid amide	antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
jte 013	chloropyridine; pyrazolopyridine	anti-asthmatic agent; anti-inflammatory agent; antineoplastic agent; osteogenesis regulator; pro-angiogenic agent; sphingosine-1-phosphate receptor 2 antagonist	low
holomycin	acetamides; dithiolopyrrolone antibiotic	antibacterial agent; antineoplastic agent; bacterial metabolite; chelator; EC 2.7.7.6 (RNA polymerase) inhibitor; marine metabolite	low
binimetinib	benzimidazoles; bromobenzenes; hydroxamic acid ester; monofluorobenzenes; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
aee 788	6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; epidermal growth factor receptor antagonist; trypanocidal drug	low
saracatinib	aromatic ether; benzodioxoles; diether; N-methylpiperazine; organochlorine compound; oxanes; quinazolines; secondary amino compound	anticoronaviral agent; antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; radiosensitizing agent	low
crenolanib	aminopiperidine; aromatic ether; benzimidazoles; oxetanes; quinolines; tertiary amino compound	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
trilobacin	butenolide; polyketide; triol	antineoplastic agent; plant metabolite	low
manassantin b	benzodioxoles; dimethoxybenzene; lignan; oxolanes; secondary alcohol	antineoplastic agent; metabolite	low
pha 665752	dichlorobenzene; enamide; indolones; N-acylpyrrolidine; pyrrolecarboxamide; secondary carboxamide; sulfone; tertiary carboxamide	antineoplastic agent; c-Met tyrosine kinase inhibitor	low
PB28	aromatic ether; piperazines; tetralins	anticoronaviral agent; antineoplastic agent; apoptosis inducer; sigma-2 receptor agonist	low
vinflunine	acetate ester; methyl ester; organic heteropentacyclic compound; organic heterotetracyclic compound; semisynthetic derivative; vinca alkaloid	antineoplastic agent	low
homocamptothecin	epsilon-lactone; organic heteropentacyclic compound; organonitrogen heterocyclic compound; tertiary alcohol	antineoplastic agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
3,5-dimethoxy-4-hydroxybenzyl alcohol-4-O-beta-D-glucopyranoside	aromatic ether; benzyl alcohols; beta-D-glucoside; monosaccharide derivative; primary alcohol	antineoplastic agent; metabolite	low
jaspamide b	cyclodepsipeptide; organobromine compound	animal metabolite; antineoplastic agent; marine metabolite	low
ossamycin	cyclic hemiketal; macrolide antibiotic; organic heterotetracyclic compound; secondary alcohol; spiroketal; tertiary alcohol	antineoplastic agent; bacterial metabolite	low
nigranoic acid	dicarboxylic acid; tetracyclic triterpenoid	antineoplastic agent; HIV-1 reverse transcriptase inhibitor; metabolite	low
esculeoside a	azaspiro compound; oxaspiro compound; saponin; steroid alkaloid; steroid saponin	antineoplastic agent; metabolite	low
azadirone	acetate ester; cyclic terpene ketone; furans; limonoid; tetracyclic triterpenoid	antineoplastic agent; antiplasmodial drug; plant metabolite	low
iejimalide b	ether; formamides; macrolide	antineoplastic agent; marine metabolite	low
migrastatin	ether; macrolide antibiotic; piperidones; secondary alcohol	antineoplastic agent; metabolite	low
cembra-2,7,11-triene-4,6-diol	cembrane diterpenoid	antineoplastic agent	low
2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)-9h-xanthen-9-one	polyphenol; xanthones	anti-inflammatory agent; antineoplastic agent; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; metabolite	low
regorafenib	(trifluoromethyl)benzenes; aromatic ether; monochlorobenzenes; monofluorobenzenes; phenylureas; pyridinecarboxamide	antineoplastic agent; hepatotoxic agent; tyrosine kinase inhibitor	low
at 7867	monochlorobenzenes; piperidines; pyrazoles	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
ym 155	organic bromide salt	antineoplastic agent; apoptosis inducer; survivin suppressant	low
bielschowskysin	acetate ester; cyclic acetal; diterpenoid; gamma-lactone; organic heterohexacyclic compound	antimalarial; antineoplastic agent; metabolite	low
erastin	aromatic ether; diether; monochlorobenzenes; N-acylpiperazine; N-alkylpiperazine; quinazolines; tertiary carboxamide	antineoplastic agent; ferroptosis inducer; voltage-dependent anion channel inhibitor	low
abt-737	aromatic amine; aryl sulfide; biphenyls; C-nitro compound; monochlorobenzenes; N-arylpiperazine; N-sulfonylcarboxamide; secondary amino compound; tertiary amino compound	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
brivanib	aromatic ether; diether; fluoroindole; pyrrolotriazine; secondary alcohol	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; drug metabolite; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; fibroblast growth factor receptor antagonist	low
rx-3117	organofluorine compound; primary allylic alcohol; triol	antimetabolite; antineoplastic agent; apoptosis inducer; DNA synthesis inhibitor; prodrug	low
ascochlorin	cyclohexanones; dihydroxybenzaldehyde; meroterpenoid; monochlorobenzenes; olefinic compound; resorcinols; sesquiterpenoid	angiogenesis inhibitor; antifungal agent; antineoplastic agent; antiprotozoal drug; fungal metabolite	low
spiculoic acid a	carbobicyclic compound; cyclic ketone; oxo monocarboxylic acid; styrenes	antineoplastic agent; metabolite	low
N(2)-([biphenyl]-4-ylsulfonyl)-N-hydroxy-N(2)-isopropoxy-D-valinamide	D-valine derivative; hydroxamic acid	antineoplastic agent; autophagy inducer; EC 3.4.24.24 (gelatinase A) inhibitor; melanin synthesis inhibitor	low
at 7519	dichlorobenzene; piperidines; pyrazoles; secondary carboxamide	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
ym 216391	1,3-oxazoles; 1,3-thiazoles; azamacrocycle; benzenes; heterodetic cyclic peptide	antineoplastic agent; bacterial metabolite	low
marizomib	beta-lactone; gamma-lactam; organic heterobicyclic compound; organochlorine compound; salinosporamide	antineoplastic agent; proteasome inhibitor	low
er-086526	cyclic ketal; cyclic ketone; macrocycle; polycyclic ether; polyether; primary amino compound	antineoplastic agent; microtubule-destabilising agent	low
obolactone	2-pyranones; 4-pyranones	antineoplastic agent; plant metabolite	low
episilvestrol	dioxanes; ether; methyl ester; organic heterotricyclic compound	antineoplastic agent; metabolite	low
abt 869	aromatic amine; indazoles; phenylureas	angiogenesis inhibitor; antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
azd 1152	anilide; monoalkyl phosphate; monofluorobenzenes; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor; prodrug	low
pf 00299804	enamide; monochlorobenzenes; monofluorobenzenes; piperidines; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
ki11502	aromatic ether; benzamides; quinolines; thioureas	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
carfilzomib	epoxide; morpholines; tetrapeptide	antineoplastic agent; proteasome inhibitor	low
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine	aminopyridine; aromatic ether; dichlorobenzene; organofluorine compound; pyrazolylpiperidine; racemate	antineoplastic agent; biomarker; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
idelalisib	aromatic amine; organofluorine compound; purines; quinazolines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
crizotinib	3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine	antineoplastic agent; biomarker; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
zstk474	benzimidazoles; morpholines; organofluorine compound; triamino-1,3,5-triazine	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
trametinib	acetamides; aromatic amine; cyclopropanes; organofluorine compound; organoiodine compound; pyridopyrimidine; ring assembly	anticoronaviral agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; geroprotector	low
lyoniresinol	dimethoxybenzene; lignan; polyphenol; primary alcohol; tetralins	antineoplastic agent; metabolite	low
GDC-0879	indanes; ketoxime; primary alcohol; pyrazoles; pyridines	antineoplastic agent; B-Raf inhibitor	low
amrubicinol	diastereoisomeric mixture; quinone; secondary alcohol; tetracenes	antineoplastic agent; apoptosis inducer; topoisomerase II inhibitor	low
silvestrol	dioxanes; ether; methyl ester; organic heterotricyclic compound	antineoplastic agent; metabolite	low
at 13387	benzamides; isoindoles; N-alkylpiperazine; resorcinols; tertiary carboxamide	antineoplastic agent; Hsp90 inhibitor	low
dactolisib	imidazoquinoline; nitrile; quinolines; ring assembly; ureas	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
bgt226	aromatic ether; imidazoquinoline; N-arylpiperazine; organofluorine compound; pyridines	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
2'-methoxykurarinone	4'-hydroxyflavanones; dihydroxyflavanone; dimethoxyflavanone	antineoplastic agent; metabolite	low
gedunin	acetate ester; enone; epoxide; furans; lactone; limonoid; organic heteropentacyclic compound; pentacyclic triterpenoid	antimalarial; antineoplastic agent; Hsp90 inhibitor; plant metabolite	low
monascin	alpha,beta-unsaturated ketone; gamma-lactone; organic heterotricyclic compound; polyketide	antilipemic drug; antineoplastic agent; fungal metabolite; PPARgamma agonist	low
monascorubrin	azaphilone; enone; gamma-lactone; polyketide; triketone	anti-inflammatory agent; antineoplastic agent; biological pigment; food colouring; fungal metabolite; Hsp90 inhibitor	low
5,7-dihydroxy-2-methyl-8-(4-(3-hydroxy-1-methyl)-piperidinyl)-4h-1-benzopyran-4-one	alkaloid; chromones; hydroxypiperidine; resorcinols; tertiary amino compound	anti-inflammatory agent; anti-ulcer drug; anticholesteremic drug; antileishmanial agent; antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; fungal metabolite; plant metabolite	low
SYC-435	benzenes; cyclic hydroxamic acid; pyridone	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	low
ligstroside	beta-D-glucoside; diester; methyl ester; phenols; pyrans; secoiridoid glycoside	antineoplastic agent; plant metabolite	low
mogrol	hydroxy seco-steroid; tetracyclic triterpenoid	antineoplastic agent	low
simalikalactone D	cyclic ether; delta-lactone; enone; organic heteropentacyclic compound; quassinoid; secondary alcohol; secondary alpha-hydroxy ketone; triol	antimalarial; antineoplastic agent; antiviral agent; metabolite	low
4-methyl-5-pentylbenzene-1,3-diol	resorcinols	antineoplastic agent	low
mdv 3100	(trifluoromethyl)benzenes; benzamides; imidazolidinone; monofluorobenzenes; nitrile; thiocarbonyl compound	androgen antagonist; antineoplastic agent	low
azd 1152-hqpa	anilide; monofluorobenzenes; primary alcohol; pyrazoles; quinazolines; secondary amino compound; secondary carboxamide; tertiary amino compound	antineoplastic agent; Aurora kinase inhibitor	low
adonixanthin	carotenone; cyclic ketone; secondary alcohol	algal metabolite; animal metabolite; antineoplastic agent; bacterial metabolite; marine metabolite; plant metabolite	low
schweinfurthin g	cyclic ether; organic heterotricyclic compound; resorcinols; stilbenoid	antineoplastic agent; metabolite	low
abarelix	polypeptide	antineoplastic agent; hormone antagonist	low
forapin	peptidyl amide; polypeptide	animal metabolite; antineoplastic agent; apoptosis inducer; EC 2.7.11.13 (protein kinase C) inhibitor; hepatoprotective agent; neuroprotective agent; venom	low
gastrin 17	gastrin	antineoplastic agent	low
gdc-0973	aromatic amine; difluorobenzene; N-acylazetidine; organoiodine compound; piperidines; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
buparlisib	aminopyridine; aminopyrimidine; morpholines; organofluorine compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
tubocapsanolide a	4-hydroxy steroid; delta-lactone; enone; epoxy steroid; ergostanoid; secondary alcohol; withanolide	antineoplastic agent; NF-kappaB inhibitor	low
ro5126766	aryloxypyrimidine; coumarins; organofluorine compound; pyridines; sulfamides	antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
pevonedistat	cyclopentanols; indanes; pyrrolopyrimidine; secondary amino compound; sulfamidate	antineoplastic agent; apoptosis inducer	low
tg101209	N-alkylpiperazine; N-arylpiperazine; pyrimidines; secondary amino compound; sulfonamide	antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
gsk690693	1,2,5-oxadiazole; acetylenic compound; aromatic amine; aromatic ether; imidazopyridine; piperidines; primary amino compound; tertiary alcohol	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
cnf 2024	2-aminopurines; aromatic ether; organochlorine compound; pyridines	antineoplastic agent; Hsp90 inhibitor	low
ku 0063794	benzyl alcohols; monomethoxybenzene; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; mTOR inhibitor	low
sm 164	benzenes; organic heterobicyclic compound; secondary carboxamide; triazoles	antineoplastic agent; apoptosis inducer; radiosensitizing agent	low
berkeleydione	beta-diketone; cyclic terpene ketone; meroterpenoid; methyl ester; organic heterotetracyclic compound; terpene lactone; tertiary alcohol; tertiary alpha-hydroxy ketone	antineoplastic agent; cysteine protease inhibitor; Penicillium metabolite	low
lucidenic acid n	cyclic terpene ketone; dioxo monocarboxylic acid; secondary alcohol; tetracyclic triterpenoid	antineoplastic agent; EC 3.1.1.8 (cholinesterase) inhibitor; metabolite	low
bromophycolide a	diterpenoid; macrolide; organobromine compound; phenols; tertiary alcohol	anti-HIV agent; antibacterial agent; antifungal agent; antimalarial; antineoplastic agent; metabolite	low
nnc 55-0396	hydrochloride	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; neuroprotective agent; potassium channel blocker; T-type calcium channel blocker	low
meclofenamate sodium anhydrous	hydrate	analgesic; anticonvulsant; antineoplastic agent; antipyretic; antirheumatic drug; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; non-steroidal anti-inflammatory drug	low
brequinar sodium	organic sodium salt	anticoronaviral agent; antimetabolite; antineoplastic agent; antiviral agent; EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor; immunosuppressive agent; pyrimidine synthesis inhibitor	low
olaparib	cyclopropanes; monofluorobenzenes; N-acylpiperazine; phthalazines	antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	low
plx 4720	aromatic ketone; difluorobenzene; organochlorine compound; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	low
lcl161	1,3-thiazoles; aromatic ketone; L-alanine derivative; monofluorobenzenes; N-acylpyrrolidine	antineoplastic agent; apoptosis inducer	low
aspergillide b	bridged compound; cyclic ether; macrolide; secondary alcohol	antineoplastic agent; Aspergillus metabolite	low
tenovin-6	monocarboxylic acid amide; tertiary amino compound; thioureas	antineoplastic agent; p53 activator; Sir2 inhibitor	low
lde225	aminopyridine; aromatic ether; benzamides; biphenyls; morpholines; organofluorine compound; tertiary amino compound	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist	low
gdc 0449	benzamides; monochlorobenzenes; pyridines; sulfone	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist; teratogenic agent	low
bms 754807	pyrazoles; pyridines; pyrrolidines; pyrrolotriazine	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
delanzomib	C-terminal boronic acid peptide; phenylpyridine; secondary alcohol; threonine derivative	antineoplastic agent; apoptosis inducer; proteasome inhibitor	low
grassypeptolide	cyclodepsipeptide; macrocycle	antineoplastic agent; metabolite	low
pci 32765	acrylamides; aromatic amine; aromatic ether; N-acylpiperidine; pyrazolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
ponatinib	(trifluoromethyl)benzenes; acetylenic compound; benzamides; imidazopyridazine; N-methylpiperazine	antineoplastic agent; tyrosine kinase inhibitor	low
spiruchostatin b	macrocyclic lactone; organic disulfide; organic heterobicyclic compound; spiruchostatin	antineoplastic agent; bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor	low
AMG-208	aromatic ether; quinolines; triazolopyridazine	antineoplastic agent; c-Met tyrosine kinase inhibitor	low
sch772984	biaryl; indazoles; N-acylpiperazine; N-alkylpyrrolidine; N-arylpiperazine; pyridines; pyrimidines; pyrrolidinecarboxamide; secondary carboxamide; tertiary amino compound; tertiary carboxamide	analgesic; antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
papuamide b	cyclodepsipeptide; olefinic compound; secondary alcohol; tertiary alcohol	anti-HIV-1 agent; antineoplastic agent; marine metabolite	low
antroquinonol d	enol ether; enone; secondary alcohol	antineoplastic agent; fungal metabolite	low
quizartinib	benzoimidazothiazole; isoxazoles; morpholines; phenylureas	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; necroptosis inhibitor	low
6-methoxyspirotryprostatin b	aromatic ether; azaspiro compound; indole alkaloid; indolones	antineoplastic agent; Aspergillus metabolite	low
PP121	aromatic amine; cyclopentanes; pyrazolopyrimidine; pyrrolopyridine	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; tyrosine kinase inhibitor	low
niraparib	benzenes; indazoles; piperidines; primary carboxamide	antineoplastic agent; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor	low
niraparib	2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide	antineoplastic agent; apoptosis inducer; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; radiosensitizing agent	low
navitoclax	aryl sulfide; monochlorobenzenes; morpholines; N-sulfonylcarboxamide; organofluorine compound; piperazines; secondary amino compound; sulfone; tertiary amino compound	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
lucitanib	aromatic ether; cyclopropanes; naphthalenecarboxamide; primary amino compound; quinolines	antineoplastic agent; fibroblast growth factor receptor antagonist; vascular endothelial growth factor receptor antagonist	low
chondramide c	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
n-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	aminopyrimidine; benzamides; morpholines; nitrile; secondary amino compound; tertiary amino compound	anti-anaemic agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
cetrorelix	oligopeptide	antineoplastic agent; GnRH antagonist	low
histrelin	oligopeptide	antineoplastic agent; gonadotropin releasing hormone agonist	low
cabozantinib	aromatic ether; dicarboxylic acid diamide; organofluorine compound; quinolines	antineoplastic agent; tyrosine kinase inhibitor	low
salvileucalin b	bridged compound; diterpenoid; furans; gamma-lactone	antineoplastic agent; metabolite	low
incb-018424	nitrile; pyrazoles; pyrrolopyrimidine	antineoplastic agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
poziotinib	acrylamides; aromatic ether; dichlorobenzene; diether; monofluorobenzenes; N-acylpiperidine; quinazolines; secondary amino compound; substituted aniline	antineoplastic agent; apoptosis inducer; epidermal growth factor receptor antagonist	low
asp3026	aromatic amine; diamino-1,3,5-triazine; monomethoxybenzene; N-methylpiperazine; piperidines; secondary amino compound; sulfone	antimalarial; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor; EC 6.1.1.6 (lysine--tRNA ligase) inhibitor	low
entrectinib	benzamides; difluorobenzene; indazoles; N-methylpiperazine; oxanes; secondary amino compound; secondary carboxamide	antibacterial agent; antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
pexidartinib	aminopyridine; organochlorine compound; organofluorine compound; pyrrolopyridine; secondary amino compound	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
TAK-580	1,3-thiazolecarboxamide; aminopyrimidine; chloropyridine; organofluorine compound; pyrimidinecarboxamide; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor	low
glasdegib	benzimidazoles; nitrile; phenylureas; piperidines	antineoplastic agent; Hedgehog signaling pathway inhibitor; SMO receptor antagonist	low
gsk 2126458	aromatic ether; difluorobenzene; pyridazines; pyridines; quinolines; sulfonamide	anticoronaviral agent; antineoplastic agent; autophagy inducer; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor; radiosensitizing agent	low
ixazomib	benzamides; boronic acids; dichlorobenzene; glycine derivative	antineoplastic agent; apoptosis inducer; drug metabolite; orphan drug; proteasome inhibitor	low
cx 5461	diazepine; naphthyridine derivative; organic heterotetracyclic compound; pyrazines; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.7.7.6 (RNA polymerase) inhibitor	low
(5-(2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido(2,3-d)pyrimidin-7-yl)-2-methoxyphenyl)methanol	benzyl alcohols; morpholines; pyridopyrimidine; tertiary amino compound	antineoplastic agent; apoptosis inducer; mTOR inhibitor	low
plx4032	aromatic ketone; difluorobenzene; monochlorobenzenes; pyrrolopyridine; sulfonamide	antineoplastic agent; B-Raf inhibitor	low
GDC-0623	hydroxamic acid ester; imidazopyridine; monofluorobenzenes; organoiodine compound; primary alcohol; secondary amino compound; substituted aniline	antineoplastic agent; apoptosis inducer; EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor	low
INDY	benzothiazoles; enone; organic hydroxy compound	antineoplastic agent; drug metabolite; EC 2.7.12.1 (dual-specificity kinase) inhibitor	low
7,8-dihydroxyflavanone	dihydroxyflavanone	antineoplastic agent; metabolite	low
dabrafenib	1,3-thiazoles; aminopyrimidine; organofluorine compound; sulfonamide	anticoronaviral agent; antineoplastic agent; B-Raf inhibitor	low
cblc137	aromatic ketone; carbazoles; methyl ketone; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; NF-kappaB inhibitor; p53 activator	low
2,3-dihydro-3beta-O-sulfate withaferin A	27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; epoxy steroid; ergostanoid; primary alcohol; steroid sulfate; withanolide	antineoplastic agent; metabolite; plant metabolite	low
leachianone a	4'-hydroxyflavanones; monomethoxyflavanone; trihydroxyflavanone	antimalarial; antineoplastic agent; metabolite	low
thiopental sodium	organochlorine compound; piperazines; pyrimidines	antineoplastic agent; tyrosine kinase inhibitor	low
EG00229	benzothiadiazole; dicarboxylic acid monoamide; L-arginine derivative; secondary carboxamide; sulfonamide; thiophenes	angiogenesis inhibitor; antineoplastic agent; neuropilin receptor antagonist	low
jadomycin b	glycoside; jadomycin; organic heteropentacyclic compound	antibacterial agent; antineoplastic agent; apoptosis inducer; Aurora kinase inhibitor; bacterial metabolite	low
tak-632	(trifluoromethyl)benzenes; aromatic ether; benzothiazoles; cyclopropylcarboxamide; monofluorobenzenes; nitrile; secondary carboxamide	antineoplastic agent; apoptosis inducer; B-Raf inhibitor; EC 2.7.11.26 (tau-protein kinase) inhibitor; necroptosis inhibitor	low
chondramide a	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
englerin a	cinnamate ester; glycolate ester; guaiane sesquiterpenoid	antineoplastic agent; metabolite	low
lrrk2-in1	aromatic amine; aromatic ether; N-acylpiperidine; N-alkylpiperazine; pyrimidobenzodiazepine; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
jq1 compound	carboxylic ester; organochlorine compound; tert-butyl ester; thienotriazolodiazepine	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; bromodomain-containing protein 4 inhibitor; cardioprotective agent; ferroptosis inducer	low
ML-210	C-nitro compound; diarylmethane; isoxazoles; monochlorobenzenes; N-acylpiperazine; N-alkylpiperazine; tertiary carboxamide	antineoplastic agent; EC 1.11.1.9 (glutathione peroxidase) inhibitor; ferroptosis inducer; prodrug	low
eurycomanone	cyclic ether; delta-lactone; enone; organic heteropentacyclic compound; pentol; quassinoid; secondary alcohol; secondary alpha-hydroxy ketone; tertiary alcohol	antimalarial; antineoplastic agent; metabolite	low
gilteritinib	aromatic amine; monomethoxybenzene; N-methylpiperazine; oxanes; piperidines; primary carboxamide; pyrazines; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
alectinib	aromatic ketone; morpholines; nitrile; organic heterotetracyclic compound; piperidines	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
ML240	aromatic amine; aromatic ether; benzimidazoles; primary amino compound; quinazolines; secondary amino compound	antineoplastic agent	low
torin 1	N-acylpiperazine; N-arylpiperazine; organofluorine compound; pyridoquinoline; quinolines	antineoplastic agent; mTOR inhibitor	low
abt-199	aromatic ether; C-nitro compound; monochlorobenzenes; N-alkylpiperazine; N-arylpiperazine; N-sulfonylcarboxamide; oxanes; pyrrolopyridine	antineoplastic agent; apoptosis inducer; B-cell lymphoma 2 inhibitor	low
pracinostat	benzimidazole; hydroxamic acid; olefinic compound; tertiary amino compound	antimalarial; antineoplastic agent; apoptosis inducer; EC 3.5.1.98 (histone deacetylase) inhibitor	low
physalin f	enone; epoxy steroid; lactone; physalin	antileishmanial agent; antimalarial; antineoplastic agent; apoptosis inducer; immunosuppressive agent	low
xl765	aromatic amine; aromatic ether; benzamides; quinoxaline derivative; sulfonamide	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
DMH1	aromatic ether; pyrazolopyrimidine; quinolines	antineoplastic agent; bone morphogenetic protein receptor antagonist; protein kinase inhibitor	low
torin 2	aminopyridine; organofluorine compound; primary amino compound; pyridoquinoline	antineoplastic agent; mTOR inhibitor	low
oligomycin a	antibiotic antifungal agent; diketone; oligomycin; pentol	antineoplastic agent; EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor; nematicide	low
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-(4-(4-ethylpiperazin-1-yl)-phenylamino)pyrimidin-4-yl)-1-methylurea	aminopyrimidine; dichlorobenzene; N-alkylpiperazine; N-arylpiperazine; phenylureas	antineoplastic agent; fibroblast growth factor receptor antagonist	low
3alpha,12alpha-dihydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid	11-oxo steroid; 12alpha-hydroxy steroid; 3alpha-hydroxy steroid; 7-oxo steroid; monocarboxylic acid; secondary alpha-hydroxy ketone; steroid acid	antineoplastic agent; metabolite	low
3alpha-hydroxy-4alpha-methylergosta-8,24(28)-dien-7,11-dione-26-oic acid	11-oxo steroid; 3alpha-hydroxy steroid; 7-oxo steroid; monocarboxylic acid; steroid acid	antineoplastic agent; cholinergic antagonist; metabolite; serotonergic antagonist	low
chir 98014	aminopyrimidine; C-nitro compound; diaminopyridine; dichlorobenzene; imidazoles; secondary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; hypoglycemic agent; tau aggregation inhibitor; Wnt signalling activator	low
gsk2656157	biaryl; indoles; methylpyridines; organofluorine compound; pyrrolopyrimidine; tertiary carboxamide	antineoplastic agent; EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor; PERK inhibitor	low
n-(2-(5-methoxy-2-oxo-2,3-dihydro-1h-indol-3-yl)ethyl)acetamide	acetamides; hydroxyindoles; tryptamines	antineoplastic agent; apoptosis inducer; plant metabolite	low
lfm a13	aromatic amide; dibromobenzene; enamide; enol; nitrile; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; EC 2.7.11.21 (polo kinase) inhibitor; geroprotector; platelet aggregation inhibitor	low
AZD3463	aminopiperidine; aminopyrimidine; indoles; monomethoxybenzene; organochlorine compound; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer; autophagy inducer; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
calicheamicin gamma(1)i	calicheamicin; enediyne antibiotic; organoiodine compound	antineoplastic agent; metabolite	low
asperfuranone	2-benzofurans; cyclic ketone; diol; polyketide; secondary alcohol; tertiary alcohol; tertiary alpha-hydroxy ketone	antineoplastic agent; fungal metabolite	low
ceritinib	aminopyrimidine; aromatic ether; organochlorine compound; piperidines; secondary amino compound; sulfone	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
pelabresib	monochlorobenzenes; organic heterotricyclic compound; primary carboxamide	antineoplastic agent; bromodomain-containing protein 4 inhibitor	low
MK-8353	aromatic ether; dihydropyridine; indazoles; methyl sulfide; N-alkylpyrrolidine; pyridines; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide; triazoles	antineoplastic agent; apoptosis inducer; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor	low
gsk2879552	benzenes; benzoic acids; cyclopropanes; monocarboxylic acid; piperidines; secondary amino compound; tertiary amino compound	antineoplastic agent; EC 1.14.99.66 (lysine-specific histone demethylase 1A) inhibitor	low
ssr128129e	organic sodium salt	antineoplastic agent; fibroblast growth factor receptor antagonist	low
aspergillide a	bridged compound; cyclic ether; macrolide; secondary alcohol	antineoplastic agent; Aspergillus metabolite	low
capilliposide b	alpha-L-arabinopyranoside; bridged compound; cyclic ether; diol; hexacyclic triterpenoid; hexanoate ester; lactol; secondary alcohol; tetrasaccharide derivative; triterpenoid saponin	antineoplastic agent; plant metabolite	low
surfactin A	cyclodepsipeptide; lipopeptide antibiotic; macrocyclic lactone	antibacterial agent; antifungal agent; antineoplastic agent; antiviral agent; metabolite; surfactant	low
acp-196	aromatic amine; benzamides; imidazopyrazine; pyridines; pyrrolidinecarboxamide; secondary carboxamide; tertiary carboxamide; ynone	antineoplastic agent; apoptosis inducer; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor	low
gsk343	aminopyridine; indazoles; N-alkylpiperazine; N-arylpiperazine; pyridone; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor	low
myriaporone 3	beta-hydroxy ketone; epoxide; lactol; oxanes; primary alcohol; secondary alcohol	antineoplastic agent; metabolite	low
GSK1059615	pyridines; quinolines; thiazolidinone	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor	low
osimertinib	acrylamides; aminopyrimidine; biaryl; indoles; monomethoxybenzene; secondary amino compound; secondary carboxamide; substituted aniline; tertiary amino compound	antineoplastic agent; epidermal growth factor receptor antagonist	low
ivosidenib	cyanopyridine; monochlorobenzenes; organofluorine compound; pyrrolidin-2-ones; secondary carboxamide; tertiary carboxamide	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	low
ly3009120	aminotoluene; aromatic amine; biaryl; monofluorobenzenes; phenylureas; pyridopyrimidine; secondary amino compound	antineoplastic agent; apoptosis inducer; autophagy inducer; B-Raf inhibitor; necroptosis inhibitor	low
pf-06463922	aminopyridine; aromatic ether; azamacrocycle; benzamides; cyclic ether; monofluorobenzenes; nitrile; organic heterotetracyclic compound; pyrazoles	antineoplastic agent; EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor	low
as 1842856	organofluorine compound; primary amino compound; quinolinemonocarboxylic acid; quinolone; secondary amino compound; tertiary amino compound	anti-obesity agent; antineoplastic agent; apoptosis inducer; autophagy inhibitor; forkhead box protein O1 inhibitor; hypoglycemic agent	low
physalin d	5alpha-hydroxy steroid; 6beta-hydroxy steroid; cyclic ether; enone; lactone; organic heteroheptacyclic compound; physalin	antimalarial; antimycobacterial drug; antineoplastic agent	low
acarbose	chondramide; indoles; organochlorine compound; phenols	antineoplastic agent; bacterial metabolite	low
sr9243	bromobenzenes; sulfonamide; sulfone	antineoplastic agent; apoptosis inducer; liver X receptor inverse agonist	low
CCT251545	azaspiro compound; chloropyridine; pyrazoles	antineoplastic agent; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor; Wnt signalling inhibitor	low
ldc4297	aromatic ether; piperidines; pyrazoles; pyrazolotriazine; secondary amino compound	antineoplastic agent; antiviral agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
hg-9-91-01	aminopyrimidine; dimethoxybenzene; N-alkylpiperazine; N-arylpiperazine; phenylureas; secondary amino compound	antineoplastic agent; salt-inducible kinase 2 inhibitor	low
cigb-300	heterodetic cyclic peptide; polypeptide	angiogenesis modulating agent; antineoplastic agent; apoptosis inducer; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
chondramide d	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
bassianolide	cyclodepsipeptide; cyclooctadepsipeptide	antineoplastic agent; fungal metabolite; insecticide	low
enasidenib	1,3,5-triazines; aminopyridine; aromatic amine; organofluorine compound; secondary amino compound; tertiary alcohol	antineoplastic agent; EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor	low
BDA-366	anthraquinone; epoxide; secondary alcohol; secondary amino compound; tertiary amino compound	antineoplastic agent; apoptosis inducer	low
ebc-46	diester; diterpenoid; organic heteropentacyclic compound; phorbol ester	antineoplastic agent; plant metabolite; protein kinase C agonist	low
THZ531	aminopyrimidine; enamide; indoles; N-acylpiperidine; organochlorine compound; secondary amino compound; secondary carboxamide	antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
can 508	aromatic amine; monoazo compound; phenols; pyrazoles	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
levoleucovorin	5-formyltetrahydrofolic acid	antineoplastic agent; metabolite	low
rifampin	cyclic ketal; hydrazone; N-iminopiperazine; N-methylpiperazine; rifamycins; semisynthetic derivative; zwitterion	angiogenesis inhibitor; antiamoebic agent; antineoplastic agent; antitubercular agent; DNA synthesis inhibitor; EC 2.7.7.6 (RNA polymerase) inhibitor; Escherichia coli metabolite; geroprotector; leprostatic drug; neuroprotective agent; pregnane X receptor agonist; protein synthesis inhibitor	low
azaguanine	nucleobase analogue; triazolopyrimidines	antimetabolite; antineoplastic agent; EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor	low
pemetrexed	N-acyl-L-glutamic acid; pyrrolopyrimidine	antimetabolite; antineoplastic agent; EC 1.5.1.3 (dihydrofolate reductase) inhibitor; EC 2.1.1.45 (thymidylate synthase) inhibitor; EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor	low
tirapazamine	aromatic amine; benzotriazines; N-oxide	antibacterial agent; antineoplastic agent; apoptosis inducer	low
MMP-9-IN-1	aromatic compound; organic sulfide; organofluorine compound; pyrimidone; secondary carboxamide	antineoplastic agent; EC 3.4.24.35 (gelatinase B) inhibitor	low
hydrazinocurcumin	aromatic ether; olefinic compound; polyphenol; pyrazoles	angiogenesis modulating agent; antineoplastic agent; EC 2.3.1.48 (histone acetyltransferase) inhibitor; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
9-arabinofuranosylguanine	beta-D-arabinoside; purine nucleoside	antineoplastic agent; DNA synthesis inhibitor	low
cerulomycin	aldoxime; aromatic ether; bipyridines; pyridine alkaloid	antineoplastic agent; bacterial metabolite; marine metabolite	low
undecylprodigiosin	alkaloid; aromatic ether; tripyrrole	antibacterial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; biological pigment; immunosuppressive agent; radiosensitizing agent	low
ver 52296	aromatic amide; isoxazoles; monocarboxylic acid amide; morpholines; resorcinols	angiogenesis inhibitor; antineoplastic agent; Hsp90 inhibitor	low
2-hydroxy-3-(5-((morpholin-4-yl)methyl)pyridin-2-yl)-1h-indole-5-carbonitrile	hydroxyindoles; morpholines; nitrile; pyridines; tertiary amino compound	antineoplastic agent; apoptosis inducer; EC 2.7.11.26 (tau-protein kinase) inhibitor; tau aggregation inhibitor	low
XL413	benzofuropyrimidine; organochlorine compound; pyrrolidines	antineoplastic agent; EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor	low
pp242	aromatic amine; biaryl; hydroxyindoles; phenols; primary amino compound; pyrazolopyrimidine	antineoplastic agent; mTOR inhibitor	low
marineosin a	azaspiro compound; ether; macrocycle; oxaspiro compound; pyrroles	antineoplastic agent; metabolite	low
marineosin b	azaspiro compound; ether; macrocycle; oxaspiro compound; pyrroles	antineoplastic agent; metabolite	low
ARS-1620	quinazolines	antineoplastic agent; antiviral agent; inhibitor	low
sotorasib	acrylamides; methylpyridines; monofluorobenzenes; N-acylpiperazine; phenols; pyridopyrimidine; tertiary amino compound; tertiary carboxamide	antineoplastic agent	low
spermine	polyazaalkane; tetramine	antioxidant; fundamental metabolite; immunosuppressive agent	low
phenanthridone	lactam; phenanthridines	EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; immunosuppressive agent; mutagen	low
chetomin	indoles; organic disulfide; organic heteropentacyclic compound	Chaetomium metabolite; immunosuppressive agent	low
gliotoxin	dipeptide; organic disulfide; organic heterotetracyclic compound; pyrazinoindole	antifungal agent; EC 2.5.1.58 (protein farnesyltransferase) inhibitor; immunosuppressive agent; mycotoxin; proteasome inhibitor	low
dimethyl sulfate	alkyl sulfate	alkylating agent; immunosuppressive agent	low
scoparone	aromatic ether; coumarins	anti-allergic agent; anti-inflammatory agent; antihypertensive agent; antilipemic drug; immunosuppressive agent; plant metabolite	low
betamethasone	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; fluorinated steroid; glucocorticoid; primary alpha-hydroxy ketone; tertiary alpha-hydroxy ketone	anti-asthmatic agent; anti-inflammatory drug; immunosuppressive agent	low
triphenyltin chloride	chlorine molecular entity; organotin compound	antifungal agrochemical; immunosuppressive agent	low
flunisolide	11beta-hydroxy steroid; 20-oxo steroid; 21-hydroxy steroid; 3-oxo-Delta(1),Delta(4)-steroid; cyclic ketal; fluorinated steroid; primary alpha-hydroxy ketone	anti-asthmatic drug; anti-inflammatory drug; immunosuppressive agent	low
hydrocortamate	11beta-hydroxy steroid; 17alpha-hydroxy steroid; 3-oxo-Delta(4) steroid; glucocorticoid; glycinyl ester; tertiary alpha-hydroxy ketone	anti-inflammatory drug; immunosuppressive agent	low
fingolimod hydrochloride	hydrochloride	immunosuppressive agent; prodrug; sphingosine-1-phosphate receptor agonist	low
tacrolimus	macrolide lactam	bacterial metabolite; immunosuppressive agent	low
mycophenolate mofetil	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug	low
l 683590	ether; lactol; macrolide; secondary alcohol	antifungal agent; bacterial metabolite; immunosuppressive agent	low
cyclosporine	homodetic cyclic peptide	anti-asthmatic drug; anticoronaviral agent; antifungal agent; antirheumatic drug; carcinogenic agent; dermatologic drug; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; geroprotector; immunosuppressive agent; metabolite	low
5-(4-phenylbutoxy)psoralen	aromatic ether; benzenes; psoralens	geroprotector; immunosuppressive agent; potassium channel blocker	low
sotrastaurin	indoles; maleimides; N-alkylpiperazine; N-arylpiperazine; quinazolines	anticoronaviral agent; EC 2.7.11.13 (protein kinase C) inhibitor; immunosuppressive agent	low
demethylzeylasteral	arenecarbaldehyde; benzenediols; carbopolycyclic compound; cyclic ketone; enone; oxo monocarboxylic acid	anti-inflammatory agent; EC 2.4.1.17 (glucuronosyltransferase) inhibitor; immunosuppressive agent; nephroprotective agent; plant metabolite	low
ginsenoside rd	beta-D-glucoside; ginsenoside; tetracyclic triterpenoid	anti-inflammatory drug; apoptosis inducer; immunosuppressive agent; neuroprotective agent; plant metabolite; vulnerary	low
baricitinib	azetidines; nitrile; pyrazoles; pyrrolopyrimidine; sulfonamide	anti-inflammatory agent; antirheumatic drug; antiviral agent; EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor; immunosuppressive agent	low
euonine	acetate ester; dihydroagarofuran sesquiterpenoid; macrolide; pyridine alkaloid; sesquiterpene alkaloid	immunosuppressive agent; insecticide; plant metabolite	low
methane	alkane; gas molecular entity; mononuclear parent hydride; one-carbon compound	bacterial metabolite; fossil fuel; greenhouse gas	low
indoleacetamide	indoles; monocarboxylic acid amide; N-acylammonia	bacterial metabolite; fungal metabolite; plant metabolite	low
glycocyamine	guanidinoacetic acids; zwitterion	bacterial metabolite; human metabolite; mouse metabolite; nutraceutical; rat metabolite	low
indole-3-acetaldehyde	indoleacetaldehyde	bacterial metabolite; human metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite	low
nitrous oxide	gas molecular entity; nitrogen oxide	analgesic; bacterial metabolite; food packaging gas; food propellant; general anaesthetic; greenhouse gas; inhalation anaesthetic; NMDA receptor antagonist; raising agent; refrigerant; vasodilator agent	low
1-octanol	octanol; primary alcohol	antifungal agent; bacterial metabolite; fuel additive; kairomone; plant metabolite	low
deferoxamine	acyclic desferrioxamine	bacterial metabolite; ferroptosis inhibitor; iron chelator; siderophore	low
2,4-dichlorobenzoic acid	chlorobenzoic acid; dichlorobenzene	bacterial metabolite	low
2-aminophenol	aminophenol	bacterial metabolite	low
kanamycin a	kanamycins	bacterial metabolite	low
cycloheximide	antibiotic fungicide; cyclic ketone; dicarboximide; piperidine antibiotic; piperidones; secondary alcohol	anticoronaviral agent; bacterial metabolite; ferroptosis inhibitor; neuroprotective agent; protein synthesis inhibitor	low
methylethyl ketone	butanone; dialkyl ketone; methyl ketone; volatile organic compound	bacterial metabolite; polar aprotic solvent	low
pyocyanine	iminium betaine; phenazines	antibacterial agent; bacterial metabolite; biological pigment; virulence factor	low
2,4-di-tert-butylphenol	alkylbenzene; phenols	antioxidant; bacterial metabolite; marine metabolite	low
3-hydroxybenzoic acid	monohydroxybenzoic acid	bacterial metabolite; plant metabolite	low
isoamylamine	primary aliphatic amine	bacterial metabolite; plant metabolite	low
dodecanol	dodecanol; primary alcohol	bacterial metabolite; cosmetic; insect attractant; insecticide; pheromone; plant metabolite	low
1-tridecanol	long-chain primary fatty alcohol; tridecanol	bacterial metabolite; human metabolite; plant metabolite	low
2-methylbutanoic acid	methylbutyric acid	bacterial metabolite; human metabolite	low
D-tryptophan	D-alpha-amino acid; tryptophan zwitterion; tryptophan	bacterial metabolite	low
ephedrine	phenethylamine alkaloid; phenylethanolamines	bacterial metabolite; environmental contaminant; nasal decongestant; plant metabolite; sympathomimetic agent; vasoconstrictor agent; xenobiotic	low
4-hydroxyphenyllactic acid	2-hydroxy carboxylic acid; phenols	bacterial metabolite; human metabolite	low
beta-cyclocitral	monoterpenoid	bacterial metabolite	low
indole-3-carbaldehyde	heteroarenecarbaldehyde; indole alkaloid; indoles	bacterial metabolite; human xenobiotic metabolite; marine metabolite; plant metabolite	low
dipicolinic acid	pyridinedicarboxylic acid	bacterial metabolite	low
tropolone	alpha-hydroxy ketone; cyclic ketone; enol	bacterial metabolite; fungicide; toxin	low
octadecane	long-chain alkane	bacterial metabolite; plant metabolite	low
2,5-dimethylfuran	furans	antifungal agent; bacterial metabolite; fuel; fumigant; human urinary metabolite; Maillard reaction product; plant metabolite	low
2-nonanol	nonanol; secondary alcohol	bacterial metabolite; flavouring agent; pheromone; plant metabolite; rat metabolite; volatile oil component	low
pyrrolnitrin	alkaloid; C-nitro compound; monochlorobenzenes; pyrroles	antifungal drug; bacterial metabolite	low
beta-hydroxymyristic acid	3-hydroxy fatty acid; 3-hydroxy monocarboxylic acid; long-chain fatty acid	bacterial metabolite; human metabolite	low
2,4-diacetylphloroglucinol	aromatic ketone; benzenetriol; diketone; methyl ketone	antifungal agent; bacterial metabolite	low
gamma-dodecalactone	gamma-lactone	bacterial metabolite; fungal metabolite; volatile oil component	low
2-ethylfuran	furans; volatile organic compound	bacterial metabolite; fragrance; Maillard reaction product; plant metabolite	low
2-pentylfuran	furans	Aspergillus metabolite; bacterial metabolite; flavouring agent; human urinary metabolite; insect repellent; plant growth stimulator; volatile oil component	low
acetylpyruvic acid	beta-diketone; dioxo monocarboxylic acid	bacterial metabolite	low
dimethyldiselenide	organoselenium compound	bacterial metabolite; human xenobiotic metabolite; mammalian metabolite; plant metabolite	low
2,3,5-trimethylpyrazine	pyrazines	animal metabolite; bacterial metabolite; flavouring agent; pheromone; plant metabolite	low
1-deoxynojirimycin	2-(hydroxymethyl)piperidine-3,4,5-triol; piperidine alkaloid	anti-HIV agent; anti-obesity agent; bacterial metabolite; EC 3.2.1.20 (alpha-glucosidase) inhibitor; hepatoprotective agent; hypoglycemic agent; plant metabolite	low
4-anisaldehyde	benzaldehydes	bacterial metabolite; human urinary metabolite; insect repellent; plant metabolite	low
tetradecanal	2,3-saturated fatty aldehyde; long-chain fatty aldehyde	bacterial metabolite; plant metabolite	low
pyoluteorin	aromatic ketone; beta-hydroxy ketone; diol; organochlorine compound; organochlorine pesticide; polyketide; pyrroles; resorcinols	antibacterial agent; antifungal agent; apoptosis inducer; bacterial metabolite; marine metabolite	low
enterobactin	catechols; crown compound; macrotriolide; polyphenol	bacterial metabolite; siderophore	low
staurosporine	indolocarbazole alkaloid; organic heterooctacyclic compound	apoptosis inducer; bacterial metabolite; EC 2.7.11.13 (protein kinase C) inhibitor; geroprotector	low
norvaline	2-aminopentanoic acid; L-alpha-amino acid zwitterion	bacterial metabolite; hypoglycemic agent; neuroprotective agent	low
2-eicosanol	icosanol; secondary fatty alcohol	bacterial metabolite	low
sulfur	elemental sulfur; homomonocyclic compound	bacterial metabolite; fungal metabolite	low
aureothricin	dithiolopyrrolone antibiotic; secondary carboxamide	angiogenesis inhibitor; antibacterial agent; bacterial metabolite; EC 2.7.7.6 (RNA polymerase) inhibitor	low
1-methylhydantoin	imidazolidine-2,4-dione	bacterial metabolite	low
12-aminododecanoic acid	medium-chain fatty acid; omega-amino fatty acid	bacterial metabolite	low
indole-3-carboxylic acid	indol-3-yl carboxylic acid	bacterial metabolite; human metabolite	low
oxetanocin a	diol; nucleoside analogue; oxetanes; primary alcohol	anti-HIV agent; antibacterial agent; bacterial metabolite	low
nucleocidin	6-aminopurines; adenosines; diol; organofluorine compound; sulfamate ester	antibacterial agent; bacterial metabolite; nucleoside antibiotic; protein synthesis inhibitor; trypanocidal drug	low
leupeptin	aldehyde; tripeptide	bacterial metabolite; calpain inhibitor; cathepsin B inhibitor; EC 3.4.21.4 (trypsin) inhibitor; serine protease inhibitor	low
glucosaminic acid	amino acid zwitterion; gluconic acid derivative	bacterial metabolite	low
5-methoxysalicylic acid	methoxysalicylic acid	bacterial metabolite; human urinary metabolite	low
4-hydroxyphenylglycine	hydroxy-amino acid	bacterial metabolite	low
orotidine	nucleoside; pyrimidinemonocarboxylic acid; uridines	bacterial metabolite; fungal metabolite; plant metabolite	low
4-methyl-3-hydroxyanthranilic acid	aminobenzoic acid; monohydroxybenzoic acid	bacterial metabolite	low
tetrangulol	p-quinones; phenols; tetraphenes	bacterial metabolite	low
poly-o-acetylserine	acetate ester; acetyl-L-serine; amino acid zwitterion	bacterial metabolite; Saccharomyces cerevisiae metabolite	low
alpha-aminopimelic acid	amino dicarboxylic acid; non-proteinogenic alpha-amino acid	bacterial metabolite	low
lanthionine	alanine derivative; non-proteinogenic alpha-amino acid; organic sulfide	bacterial metabolite	low
beta-n-methylamino-l-alanine	diamino acid; L-alanine derivative; non-proteinogenic L-alpha-amino acid; secondary amino compound	bacterial metabolite; neurotoxin	low
tabtoxin	dipeptide; L-threonine derivative; monobactam; secondary alcohol	bacterial metabolite; toxin	low
tabtoxinine beta-lactam	beta-lactam antibiotic; monobactam; non-proteinogenic L-alpha-amino acid; tertiary alpha-hydroxy ketone	apoptosis inducer; bacterial metabolite; EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor	low
n-acetyltyramine	acetamides; tyramines	animal metabolite; Aspergillus metabolite; bacterial metabolite; marine metabolite; quorum sensing inhibitor	low
mannostatin a	amino cyclitol; methyl sulfide; triol	bacterial metabolite; EC 3.2.1.114 (mannosyl-oligosaccharide 1,3-1,6-alpha-mannosidase) inhibitor; EC 3.2.1.24 (alpha-mannosidase) inhibitor	low
beta-lipotropin, gln(9)-	catechols; crown compound; macrocyclic lactone	bacterial metabolite; metabolite	low
tilivalline	indole alkaloid; indoles; phenols; pyrrolobenzodiazepine	bacterial metabolite; microtubule-stabilising agent; toxin	low
chrysobactin	catechols; dipeptide; monocarboxylic acid; primary alcohol; primary amino compound	bacterial metabolite; siderophore	low
pyrrolomycin a	antibiotic antifungal agent; C-nitro compound; organochlorine compound; pyrroles	antibacterial agent; bacterial metabolite	low
u-47929	alkaloid; aziridines; dipeptide; pyrrolidines	antibacterial agent; bacterial metabolite; DNA synthesis inhibitor	low
aminoimidazole ribotide	1-(phosphoribosyl)imidazole; aminoimidazole	bacterial metabolite	low
3-hydroxy-5-cholestenoic acid	3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; cholestanoid; monocarboxylic acid; steroid acid	bacterial metabolite	low
gabaculine	5-aminocyclohexa-1,3-diene-1-carboxylic acid	bacterial metabolite; EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor	low
lanosterol	14alpha-methyl steroid; 3beta-sterol; tetracyclic triterpenoid	bacterial metabolite; human metabolite; mouse metabolite; plant metabolite; Saccharomyces cerevisiae metabolite	low
acetylglucosamine	N-acetyl-D-hexosamine; N-acetylglucosamine	bacterial metabolite	low
n-acetylneuraminic acid	N-acetylneuraminic acids	antioxidant; bacterial metabolite; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor; human metabolite; mouse metabolite	low
D-leucine	D-alpha-amino acid zwitterion; D-alpha-amino acid; leucine	bacterial metabolite; Saccharomyces cerevisiae metabolite	low
xylobiose	glycosylxylose	bacterial metabolite	low
nanaomycin a	benzoisochromanequinone; monocarboxylic acid; organooxygen heterocyclic antibiotic; p-quinones	bacterial metabolite	low
yersiniabactin	monocarboxylic acid; phenols; secondary alcohol; thiazolidines	bacterial metabolite; siderophore	low
trichostatin a	antibiotic antifungal agent; hydroxamic acid; trichostatin	bacterial metabolite; EC 3.5.1.98 (histone deacetylase) inhibitor; geroprotector	low
phosphoramidon	deoxyaldohexose phosphate; dipeptide	bacterial metabolite; EC 3.4.24.11 (neprilysin) inhibitor; EC 3.4.24.71 (endothelin-converting enzyme 1) inhibitor	low
cyanoginosin lr	microcystin	bacterial metabolite; EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor; environmental contaminant; xenobiotic	low
mupirocin	alpha,beta-unsaturated carboxylic ester; epoxide; monocarboxylic acid; oxanes; secondary alcohol; triol	antibacterial drug; bacterial metabolite; protein synthesis inhibitor	low
stigmatellin	aromatic ether; chromones; olefinic compound; phenols	bacterial metabolite; quinol oxidation site inhibitor	low
benzylideneacetone	benzylideneacetone	bacterial metabolite; EC 3.1.1.4 (phospholipase A2) inhibitor; flavouring agent; fragrance	low
flavin mononucleotide	flavin mononucleotide; vitamin B2	bacterial metabolite; coenzyme; cofactor; human metabolite; mouse metabolite	low
6-oxopiperidine-2-carboxylate	delta-lactam; monocarboxylic acid	bacterial metabolite	low
orlistat	beta-lactone; carboxylic ester; formamides; L-leucine derivative	anti-obesity agent; bacterial metabolite; EC 2.3.1.85 (fatty acid synthase) inhibitor; EC 3.1.1.3 (triacylglycerol lipase) inhibitor	low
2-ketogluconate	keto-D-gluconic acid	bacterial metabolite	low
cyclic 3',5'-uridine monophosphate	3',5'-cyclic pyrimidine nucleotide	bacterial metabolite; mammalian metabolite; signalling molecule	low
schizokinen	2-hydroxy carboxylic acid; hydroxamic acid	bacterial metabolite; siderophore	low
5-hydroxybenzimidazole	benzimidazoles; phenols	bacterial metabolite; human metabolite; rat metabolite	low
t-muurolol	cadinane sesquiterpenoid; carbobicyclic compound; octahydronaphthalenes; tertiary alcohol	bacterial metabolite; fungicide; marine metabolite; plant metabolite; volatile oil component	low
n-(3-oxododecanoyl)homoserine lactone	N-(3-oxododecanoyl)homoserine lactone; N-acyl-L-homoserine lactone	bacterial metabolite	low
coelichelin	formamides; hydroxamic acid; tetrapeptide	bacterial metabolite; siderophore	low
tylosin	aldehyde; disaccharide derivative; enone; leucomycin; macrolide antibiotic; monosaccharide derivative	allergen; bacterial metabolite; environmental contaminant; xenobiotic	low
zeaxanthin	carotenol	antioxidant; bacterial metabolite; cofactor	low
amphotericin b	antibiotic antifungal drug; macrolide antibiotic; polyene antibiotic	antiamoebic agent; antiprotozoal drug; bacterial metabolite	low
clavulanic acid	oxapenam	antibacterial drug; anxiolytic drug; bacterial metabolite; EC 3.5.2.6 (beta-lactamase) inhibitor	low
echinenone	carotenone	animal metabolite; bacterial metabolite; cofactor; marine metabolite	low
cembrene a	cycloalkatriene; diterpene; macrocycle	animal metabolite; bacterial metabolite; coral metabolite	low
soraphen a	cyclic hemiketal; ether; macrolide; olefinic compound	bacterial metabolite; EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor; teratogenic agent	low
neomethymycin	enone; macrolide antibiotic; monosaccharide derivative	bacterial metabolite	low
methymycin	enone; macrolide antibiotic; monosaccharide derivative	bacterial metabolite	low
narbomycin	enone; macrolide antibiotic; monosaccharide derivative	bacterial metabolite	low
picromycin	enone; macrolide antibiotic; monosaccharide derivative	bacterial metabolite	low
turimycin	leucomycin; macrolide antibiotic	bacterial metabolite	low
natamycin	antibiotic antifungal drug; dicarboxylic acid monoester; epoxide; macrolide antibiotic; monosaccharide derivative; polyene antibiotic	antifungal agrochemical; antimicrobial food preservative; apoptosis inducer; bacterial metabolite; ophthalmology drug	low
8-hydroxyadenine	6-aminopurines; heteroaryl hydroxy compound; nucleobase analogue; oxopurine	bacterial metabolite; human metabolite	low
lasalocid	beta-hydroxy ketone; monocarboxylic acid; monohydroxybenzoic acid; oxanes; oxolanes; polyether antibiotic; secondary alcohol; tertiary alcohol	bacterial metabolite; coccidiostat; ionophore	low
rhodopin	carotenol; tertiary alcohol	bacterial metabolite	low
spheroidenone	carotenone	bacterial metabolite	low
spirilloxanthin	carotenoid ether	bacterial metabolite	low
virginiamycin factor s1	cyclodepsipeptide; macrolide antibiotic	antibacterial drug; bacterial metabolite	low
pepstatin	pentapeptide; secondary carboxamide	bacterial metabolite; EC 3.4.23.* (aspartic endopeptidase) inhibitor	low
tetrodotoxin	azatetracycloalkane; oxatetracycloalkane; quinazoline alkaloid	animal metabolite; bacterial metabolite; marine metabolite; neurotoxin; voltage-gated sodium channel blocker	low
filipin	macrolide; olefinic compound; polyol	bacterial metabolite; fluorescent probe	low
bongkrekic acid	ether; olefinic compound; tricarboxylic acid	apoptosis inhibitor; ATP/ADP translocase inhibitor; bacterial metabolite; EC 2.5.1.18 (glutathione transferase) inhibitor; toxin	low
bafilomycin a1	cyclic hemiketal; macrolide antibiotic; oxanes	apoptosis inducer; autophagy inhibitor; bacterial metabolite; EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor; EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor; ferroptosis inhibitor; fungicide; potassium ionophore; toxin	low
microcystin rr	microcystin; organic molecular entity	bacterial metabolite; environmental contaminant; xenobiotic	low
aurachin b	A-type aurachin; heteroaryl hydroxy compound; olefinic compound; quinoline N-oxide	bacterial metabolite	low
aurachin c	C-type aurachin; hydroxylamines; organic heterobicyclic compound; quinolone	antibacterial agent; bacterial metabolite; EC 1.8.5.4 (sulfide:quinone reductase) inhibitor	low
bacterioruberin	C50 carotenoid; tertiary alcohol; tetrol	bacterial metabolite; biological pigment	low
elaiophylin	lactol; macrodiolide; monosaccharide derivative	antifungal agent; autophagy inhibitor; bacterial metabolite	low
rosaramicin	aldehyde; enone; epoxide; macrolide antibiotic; monosaccharide derivative	bacterial metabolite	low
ci 940	hydroxy polyunsaturated fatty acid; leptomycin	antifungal agent; bacterial metabolite	low
cyclo(leucyl-prolyl)	dipeptide; homodetic cyclic peptide; pyrrolopyrazine	bacterial metabolite; marine metabolite	low
benzamidoxime	amidoxime	bacterial metabolite; genotoxin; mammalian metabolite	low
triacsin c	hydrazone; nitroso compound; olefinic compound	antimalarial; apoptosis inhibitor; bacterial metabolite; EC 3.1.1.64 (retinoid isomerohydrolase) inhibitor; EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor; vasodilator agent	low
candicidin	macrolide antibiotic; polyene antibiotic	antifungal drug; bacterial metabolite	low
chlorobactene	benzenes; carotenoid phi-end group; carotenoid	bacterial metabolite	low
levodione	cyclohexanones	bacterial metabolite	low
phevalin	benzenes; pyrazinone	bacterial metabolite; calpain inhibitor	low
fr 900848	cyclopropanes; nucleoside analogue; olefinic compound; polyketide; secondary carboxamide	antifungal agent; bacterial metabolite	low
myxochelin b	benzamides; catechols	bacterial metabolite; siderophore	low
pentalenolactone f	alpha,beta-unsaturated monocarboxylic acid; organic heterotricyclic compound; sesquiterpene lactone; spiro-epoxide	bacterial metabolite	low
3-hydroxyproline	3-hydroxyproline; amino acid zwitterion; D-proline derivative	bacterial metabolite; human metabolite	low
chromopyrrolic acid	indoles; pyrroledicarboxylic acid	bacterial metabolite	low
validoxylamine a	amino cyclitol; secondary amino compound	animal metabolite; antibiotic insecticide; bacterial metabolite; EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor	low
zincophorin	pyrans	bacterial metabolite; ionophore	low
2-methyltryptophan	amino acid zwitterion; L-tryptophan derivative	bacterial metabolite	low
3'-hydroxyechinenone	carotenone; enone; secondary alcohol	bacterial metabolite; biological pigment; cofactor	low
tyrocidine	homodetic cyclic peptide; macrocycle; peptide antibiotic	antibacterial agent; bacterial metabolite	low
ly-146032	heterodetic cyclic peptide; lipopeptide antibiotic; lipopeptide; macrocycle; macrolide	antibacterial drug; bacterial metabolite; calcium-dependent antibiotics	low
vanchrobactin	catechols; dipeptide; guanidines; monocarboxylic acid; primary alcohol; triol	bacterial metabolite; marine metabolite; siderophore	low
microcystin-lf	microcystin	bacterial metabolite; environmental contaminant; xenobiotic	low
decarbamylsaxitoxin	alkaloid; guanidines; ketone hydrate; paralytic shellfish toxin; primary alcohol; pyrrolopurine	bacterial metabolite; marine metabolite; neurotoxin; toxin; xenobiotic	low
albaflavenone	carbocyclic antibiotic; carbotricyclic compound; cyclic terpene ketone; enone; sesquiterpenoid	bacterial metabolite	low
bacillithiol	glycoside; monosaccharide derivative; thiol	antioxidant; bacterial metabolite; cofactor	low
zwittermicin a	4,8-diamino-N-[1-amino-3-(carbamoylamino)-1-oxopropan-2-yl]-2,3,5,7,9-pentahydroxynonanamide; peptide antibiotic	antifungal agent; bacterial metabolite	low
tropodithietic acid	cyclic ketone; monocarboxylic acid; organic disulfide; organic heterobicyclic compound; organosulfur heterocyclic compound	antibacterial agent; bacterial metabolite; marine metabolite; signalling molecule; toxin	low
staphyloferrin b	oxo carboxylic acid; tertiary alcohol; tricarboxylic acid amide; tricarboxylic acid	bacterial metabolite; siderophore	low
quinolobactin	aromatic ether; monohydroxyquinoline; phenols; quinolinemonocarboxylic acid	bacterial metabolite; siderophore	low
staphyloferrin a	D-ornithine derivative; pentacarboxylic acid; tertiary alcohol; tricarboxylic acid amide	bacterial metabolite; siderophore	low
marinoquinoline a	pyrroloquinoline	bacterial metabolite	low
opt 80	carboxylic ester; glycoside; macrolide antibiotic; organochlorine compound; phenols	antibacterial drug; bacterial metabolite; EC 2.7.7.6 (RNA polymerase) inhibitor	low
boromycin	macrodiolide; macrolide antibiotic; organoboron compound; oxaspiro compound; zwitterion	anti-HIV agent; antibacterial agent; bacterial metabolite	low
1-tuberculosinyladenosine	organic cation	bacterial metabolite	low
aurachin a	A-type aurachin; furoquinoline; quinoline N-oxide; tertiary alcohol	antibacterial agent; bacterial metabolite	low
cyclooctatin	carbotricyclic compound; diterpenoid; primary alcohol; secondary alcohol; tertiary alcohol	bacterial metabolite; EC 3.1.1.5 (lysophospholipase) inhibitor	low
scytonemin	enone; organic heterotricyclic compound; organonitrogen heterocyclic compound; polyphenol; ring assembly	bacterial metabolite; biological pigment; ultraviolet filter	low
althiomycin	1,3-thiazoles; aldoxime; ether; gamma-lactam; pentapeptide; peptide antibiotic; primary alcohol; pyrroline; secondary carboxamide; tertiary carboxamide	antibacterial agent; bacterial metabolite; protein synthesis inhibitor	low
tilimycin	phenols; pyrrolobenzodiazepine	alkylating agent; apoptosis inducer; bacterial metabolite; toxin	low

Substance	Classes	Roles	Relationship Strength
oxyphenbutazone	phenols; pyrazolidines	antimicrobial agent; antineoplastic agent; antipyretic; drug metabolite; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic metabolite	low
propylparaben	benzoate ester; paraben; phenols	antifungal agent; antimicrobial agent	low
carvacrol	botanical anti-fungal agent; p-menthane monoterpenoid; phenols	agrochemical; antimicrobial agent; flavouring agent; TRPA1 channel agonist; volatile oil component	low
sinefungin	adenosines; non-proteinogenic alpha-amino acid	antifungal agent; antimicrobial agent	low
benzoylmetronidazole	benzoate ester	antibacterial drug; antimicrobial agent; antiparasitic agent; antitrichomonal drug; prodrug	low
ay 25545	acetate ester; aromatic ether; C-glycosyl compound; naphthoisochromene; olefinic compound; phenols; tertiary amine	antimicrobial agent; antineoplastic agent; bacterial metabolite	low
aclacinomycin	aminoglycoside; anthracycline; deoxy hexoside; methyl ester; monosaccharide derivative; phenols; polyketide; tertiary alcohol; tetracenequinones; zwitterion	antimicrobial agent; antineoplastic agent; metabolite	low
pannarin	aldehyde; aromatic ether; depsidones; organic heterotricyclic compound; organochlorine compound; phenols	antimicrobial agent; antineoplastic agent; apoptosis inducer; lichen metabolite	low
mycophenolic acid	2-benzofurans; gamma-lactone; monocarboxylic acid; phenols	anticoronaviral agent; antimicrobial agent; antineoplastic agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; environmental contaminant; immunosuppressive agent; mycotoxin; Penicillium metabolite; xenobiotic	low
aclarubicin	aminoglycoside; anthracycline; methyl ester; phenols; polyketide; tetracenequinones; trisaccharide derivative; zwitterion	antimicrobial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
mangostin	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite	low
n-cinnamoyltyramine	cinnamamides; phenols; secondary carboxamide	allelochemical; antimicrobial agent; phytoalexin; platelet aggregation inhibitor	low
thermozymocidin	alpha-amino fatty acid; hydroxy monocarboxylic acid; non-proteinogenic alpha-amino acid; sphingoid	antifungal agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor; fungal metabolite; immunosuppressive agent	low
tmc-95a	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; bacterial metabolite; fungal metabolite; proteasome inhibitor	low
topopyrone c	naphthochromene; p-quinones; phenols	antimicrobial agent; antineoplastic agent; antiviral agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; Penicillium metabolite	low
nidulalin a	methyl ester; phenols; xanthones	antimicrobial agent; antineoplastic agent; Penicillium metabolite	low
elloramycin	alpha-L-rhamnoside; carboxylic ester; enol ether; enone; methyl ester; monosaccharide derivative; phenols; tertiary alpha-hydroxy ketone; tetracenomycin	antimicrobial agent; bacterial metabolite	low
lactonamycin	gamma-lactone; organic heterohexacyclic compound; phenols; trideoxyhexose derivative	antibacterial agent; antimicrobial agent; metabolite	low
tmc-95b	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; fungal metabolite; proteasome inhibitor	low
respirantin	benzamides; cyclodepsipeptide; formamides; phenols	antimicrobial agent; antineoplastic agent; metabolite	low
avilamycin a	benzoate ester; cyclic acetal; dichlorobenzene; oligosaccharide derivative; ortho ester; oxaspiro compound; phenols; tertiary alpha-hydroxy ketone	antimicrobial agent; bacterial metabolite	low
cathestatin b	dicarboxylic acid monoamide; epoxide; monocarboxylic acid; phenols; primary amino compound	antimicrobial agent; cysteine protease inhibitor; Penicillium metabolite	low
marinopyrrole a	aromatic ketone; organochlorine compound; phenols; pyrroles	antibacterial agent; antimicrobial agent; antineoplastic agent; bacterial metabolite; marine metabolite	low
brartemicin	benzoate ester; glycosyl glycoside derivative; resorcinols	antimicrobial agent; metabolite	low
novobiocin	carbamate ester; ether; hexoside; hydroxycoumarin; monocarboxylic acid amide; monosaccharide derivative; phenols	antibacterial agent; antimicrobial agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; Escherichia coli metabolite; hepatoprotective agent	low
ilicicolin h	aromatic ketone; carbobicyclic compound; ilicicolin; monohydroxypyridine; octahydronaphthalenes; phenols; pyridone	antimicrobial agent; mitochondrial respiratory-chain inhibitor	low
camostat	benzoate ester; carboxylic ester; diester; guanidines; tertiary carboxamide	anti-inflammatory agent; anticoronaviral agent; antifibrinolytic drug; antihypertensive agent; antineoplastic agent; antiviral agent; serine protease inhibitor	low
salicylsalicylic acid	benzoate ester; benzoic acids; phenols; salicylates	antineoplastic agent; antirheumatic drug; EC 3.5.2.6 (beta-lactamase) inhibitor; hypoglycemic agent; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
estrone	17-oxo steroid; 3-hydroxy steroid; phenolic steroid; phenols	antineoplastic agent; bone density conservation agent; estrogen; human metabolite; mouse metabolite	low
plumbagin	hydroxy-1,4-naphthoquinone; phenols	anticoagulant; antineoplastic agent; immunological adjuvant; metabolite	low
2-hydroxyacetanilide	acetamides; phenols	anti-inflammatory agent; antineoplastic agent; antirheumatic drug; apoptosis inducer; platelet aggregation inhibitor; xenobiotic metabolite	low
nelfinavir	aryl sulfide; benzamides; organic heterobicyclic compound; phenols; secondary alcohol; tertiary amino compound	antineoplastic agent; HIV protease inhibitor	low
salvin	abietane diterpenoid; carbotricyclic compound; catechols; monocarboxylic acid	angiogenesis modulating agent; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; food preservative; HIV protease inhibitor; plant metabolite	low
beta-peltatin	furonaphthodioxole; gamma-lactone; lignan; organic heterotetracyclic compound; phenols	antineoplastic agent; plant metabolite	low
alpha-peltatin	furonaphthodioxole; gamma-lactone; lignan; organic heterotetracyclic compound; phenols	antineoplastic agent; metabolite	low
sugiol	abietane diterpenoid; carbotricyclic compound; cyclic terpene ketone; meroterpenoid; phenols	antineoplastic agent; antioxidant; antiviral agent; plant metabolite; radical scavenger	low
1-methyltryptophan	non-proteinogenic alpha-amino acid; tryptophan derivative	antineoplastic agent; EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor	low
sn 38	delta-lactone; phenols; pyranoindolizinoquinoline; tertiary alcohol	antineoplastic agent; apoptosis inducer; drug metabolite; EC 5.99.1.2 (DNA topoisomerase) inhibitor	low
cafestol	diterpenoid; furans; organic heteropentacyclic compound; primary alcohol; tertiary alcohol	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; hypoglycemic agent; plant metabolite	low
kahweol	diterpenoid; furans; organic heteropentacyclic compound; primary alcohol; tertiary alcohol	angiogenesis inhibitor; anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite	low
selenomethylselenocysteine	non-proteinogenic alpha-amino acid; selenocysteines	antineoplastic agent; human metabolite	low
4'-demethylepipodophyllotoxin	furonaphthodioxole; organic heterotetracyclic compound; phenols	antineoplastic agent	low
rubimaillin	benzochromene; methyl ester; phenols	acyl-CoA:cholesterol acyltransferase 2 inhibitor; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; neuroprotective agent; NF-kappaB inhibitor; plant metabolite	low
yakuchinone-a	ketone; monomethoxybenzene; phenols	antineoplastic agent; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; EC 1.14.13.39 (nitric oxide synthase) inhibitor; metabolite	low
actinodaphine	aporphine alkaloid; aromatic ether; organic heteropentacyclic compound; phenols; secondary amino compound	antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; plant metabolite; platelet aggregation inhibitor; topoisomerase inhibitor	low
4'-demethyldesoxypodophyllotoxin	furonaphthodioxole; gamma-lactone; lignan; methoxybenzenes; phenols	antineoplastic agent; antioxidant; immunosuppressive agent; plant metabolite	low
myricanone	aromatic ether; cyclic ketone; diarylheptanoid; methoxybenzenes; phenols	antineoplastic agent; plant metabolite	low
top 53	furonaphthodioxole; gamma-lactone; organic heterotetracyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
2,5-dihydroxybenzyl alcohol	aromatic primary alcohol; phenols	antineoplastic agent; antioxidant; apoptosis inhibitor; fungal metabolite	low
ferruginol	abietane diterpenoid; carbotricyclic compound; meroterpenoid; phenols	antibacterial agent; antineoplastic agent; plant metabolite; protective agent	low
afimoxifene	phenols; tertiary amino compound	antineoplastic agent; estrogen receptor antagonist; metabolite	low
teniposide	aromatic ether; beta-D-glucoside; cyclic acetal; furonaphthodioxole; gamma-lactone; monosaccharide derivative; phenols; thiophenes	antineoplastic agent; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor	low
monastrol	enoate ester; ethyl ester; phenols; racemate; thioureas	antileishmanial agent; antimitotic; antineoplastic agent; EC 3.5.1.5 (urease) inhibitor	low
plaunotol	diterpenoid; primary alcohol	anti-ulcer drug; antibacterial agent; antineoplastic agent; apoptosis inducer; nephroprotective agent; plant metabolite; vulnerary	low
4'-hydroxychalcone	chalcones; phenols	anti-inflammatory agent; antineoplastic agent	low
rhamnazin	aromatic ether; dimethoxyflavone; phenols; trihydroxyflavone	antineoplastic agent; plant metabolite	low
macluraxanthone b	phenols; xanthones	anti-HIV agent; antineoplastic agent; metabolite	low
flavokawain b	chalcones; dimethoxybenzene; phenols	anti-inflammatory agent; antileishmanial agent; antineoplastic agent; apoptosis inducer; metabolite	low
gamma-mangostin	phenols; xanthones	antineoplastic agent; plant metabolite; protein kinase inhibitor	low
sibiromycin	aminoglycoside antibiotic; hemiaminal; phenols; pyrrolobenzodiazepine	antineoplastic agent; bacterial metabolite	low
jasplakinolide	cyclodepsipeptide; phenols	actin polymerisation inducer; animal metabolite; antifungal agent; antineoplastic agent; apoptosis inducer; marine metabolite; neuroprotective agent	low
fr 148083	aromatic ether; macrolide; phenols; secondary alcohol; secondary alpha-hydroxy ketone	antibacterial agent; antineoplastic agent; metabolite; NF-kappaB inhibitor	low
pi103	aromatic amine; morpholines; organic heterotricyclic compound; phenols; tertiary amino compound	antineoplastic agent; EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; mTOR inhibitor	low
hypothemycin	aromatic ether; diol; enone; epoxide; macrolide; phenols; polyketide; secondary alpha-hydroxy ketone	antifungal agent; antineoplastic agent; EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor; fungal metabolite	low
avenanthramide b	amidobenzoic acid; cinnamamides; monohydroxybenzoic acid; monomethoxybenzene; phenols; secondary carboxamide	antineoplastic agent; apoptosis inducer; phytoalexin	low
bielschowskysin	acetate ester; cyclic acetal; diterpenoid; gamma-lactone; organic heterohexacyclic compound	antimalarial; antineoplastic agent; metabolite	low
ligstroside	beta-D-glucoside; diester; methyl ester; phenols; pyrans; secoiridoid glycoside	antineoplastic agent; plant metabolite	low
bromophycolide a	diterpenoid; macrolide; organobromine compound; phenols; tertiary alcohol	anti-HIV agent; antibacterial agent; antifungal agent; antimalarial; antineoplastic agent; metabolite	low
chondramide c	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
salvileucalin b	bridged compound; diterpenoid; furans; gamma-lactone	antineoplastic agent; metabolite	low
chondramide a	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
acarbose	chondramide; indoles; organochlorine compound; phenols	antineoplastic agent; bacterial metabolite	low
chondramide d	chondramide; indoles; phenols	antineoplastic agent; bacterial metabolite	low
ebc-46	diester; diterpenoid; organic heteropentacyclic compound; phorbol ester	antineoplastic agent; plant metabolite; protein kinase C agonist	low
can 508	aromatic amine; monoazo compound; phenols; pyrazoles	angiogenesis inhibitor; antineoplastic agent; apoptosis inducer; EC 2.7.11.22 (cyclin-dependent kinase) inhibitor	low
pp242	aromatic amine; biaryl; hydroxyindoles; phenols; primary amino compound; pyrazolopyrimidine	antineoplastic agent; mTOR inhibitor	low
sotorasib	acrylamides; methylpyridines; monofluorobenzenes; N-acylpiperazine; phenols; pyridopyrimidine; tertiary amino compound; tertiary carboxamide	antineoplastic agent	low
mycophenolate mofetil	carboxylic ester; ether; gamma-lactone; phenols; tertiary amino compound	anticoronaviral agent; EC 1.1.1.205 (IMP dehydrogenase) inhibitor; immunosuppressive agent; prodrug	low
2,4-di-tert-butylphenol	alkylbenzene; phenols	antioxidant; bacterial metabolite; marine metabolite	low
4-hydroxyphenyllactic acid	2-hydroxy carboxylic acid; phenols	bacterial metabolite; human metabolite	low
tetrangulol	p-quinones; phenols; tetraphenes	bacterial metabolite	low
alpha-aminopimelic acid	amino dicarboxylic acid; non-proteinogenic alpha-amino acid	bacterial metabolite	low
lanthionine	alanine derivative; non-proteinogenic alpha-amino acid; organic sulfide	bacterial metabolite	low
tilivalline	indole alkaloid; indoles; phenols; pyrrolobenzodiazepine	bacterial metabolite; microtubule-stabilising agent; toxin	low
yersiniabactin	monocarboxylic acid; phenols; secondary alcohol; thiazolidines	bacterial metabolite; siderophore	low
stigmatellin	aromatic ether; chromones; olefinic compound; phenols	bacterial metabolite; quinol oxidation site inhibitor	low
5-hydroxybenzimidazole	benzimidazoles; phenols	bacterial metabolite; human metabolite; rat metabolite	low
albaflavenone	carbocyclic antibiotic; carbotricyclic compound; cyclic terpene ketone; enone; sesquiterpenoid	bacterial metabolite	low
quinolobactin	aromatic ether; monohydroxyquinoline; phenols; quinolinemonocarboxylic acid	bacterial metabolite; siderophore	low
opt 80	carboxylic ester; glycoside; macrolide antibiotic; organochlorine compound; phenols	antibacterial drug; bacterial metabolite; EC 2.7.7.6 (RNA polymerase) inhibitor	low
cyclooctatin	carbotricyclic compound; diterpenoid; primary alcohol; secondary alcohol; tertiary alcohol	bacterial metabolite; EC 3.1.1.5 (lysophospholipase) inhibitor	low
tilimycin	phenols; pyrrolobenzodiazepine	alkylating agent; apoptosis inducer; bacterial metabolite; toxin	low

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	2010's	post-2020
oxazoles	1	1,3-oxazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene		2019	2019	5.0	medium	1	0
thiazoles	1	1,3-thiazoles; mancude organic heteromonocyclic parent; monocyclic heteroarene		2019	2019	5.0	medium	1	0
rhamnose	1	L-rhamnose		2011	2011	13.0	medium	1	0
glucosamine	1	D-glucosamine	Escherichia coli metabolite; geroprotector; mouse metabolite	2011	2011	13.0	medium	1	0
nargenicin a1	1			2019	2019	5.0	medium	1	0
cyclosporine	2			2015	2023	5.0	high	1	1

Condition	Indicated	Studies	First Year	Last Year	Average Age	Relationship Strength	Trials	pre-1990	1990's	2000's	2010's	post-2020
Leukemia L 1210	0	1	2000	2000	24.0	high	0	0	1	0	0	0
Leukemia P388	0	1	2000	2000	24.0	high	0	0	1	0	0	0

brasilicardin a

Description

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Synonyms (3)

Roles (4)

Drug Classes (6)

Research

Studies (13)

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