5,7,3'-trihydroxy-3,4'-dimethoxyflavone

Description

5,7,3'-trihydroxy-3,4'-dimethoxyflavone: induced cell death in human leukemia cells is dependent on caspases and activates the MAPK pathway; structure in first source [MeSH]

quercetin 3,4'-dimethyl ether : A dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity. [CHeBI]

Cross-References

ID Source	ID
PubMed CID	5380905
CHEMBL ID	309263
SCHEMBL ID	1250534
CHEBI ID	70008
MeSH ID	M0546937

Synonyms (38)

Synonym
chebi:70008 ,
CHEMBL309263
3,4'-dimethoxy-3',5,7-trihydroxy flavone
5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-1-benzopyran-4-one
5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromen-4-one
NCGC00180476-01
ACON1_001466
flavone,5,7-trihydroxy-3,4'-dimethoxy-
nsc106970
nsc-106970
flavone,5,7-trihydroxy-3,4-dimethoxy
33429-83-3
LMPK12112761
quercetin 3,4'-dimethyl ether
5,7,3'-trihydroxy-3,4'-dimethoxyflavone
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
3,4'-dimethoxy-5,7,3'-trihydroxyflavone
A821770
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4h-chromen-4-one
AKOS015999068
FT-0614335
SCHEMBL1250534
quercetin-3,4'-dimethyl ether
3,4'-dimethoxy-3',5,7-trihydroxyflavone
DTXSID10418970
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4h-1-benzopyran-4-one
3,4'-dimethylquercetin
ZSPZNFOLWQEVQJ-UHFFFAOYSA-N
nsc 106970
4h-1-benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-
mfcd00016927
BCP15860
Q27138349
FS-9764
flavone base + 3o, 2meo
quercetin-3,4-dimethylether
quercetin3,4'-dimethylether
E87206

Roles (2)

Role	Description
metabolite	Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
antineoplastic agent	A substance that inhibits or prevents the proliferation of neoplasms.

Drug Classes (2)

Class	Description
trihydroxyflavone	Any hydroxyflavone carrying three hydroxy groups at unspecified positions.
dimethoxyflavone	Any methoxyflavone with two methoxy substituents.

Protein Targets (15)

Inhibition Measurements

Protein	Taxonomy	Measurement	Average (mM)	Bioassay(s)
Tubulin beta-4A chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin beta chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin alpha-3C chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin alpha-1B chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin alpha-4A chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin beta-4B chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin beta-3 chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin beta-2A chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin beta-8 chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin alpha-3E chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin alpha-1A chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin alpha-1C chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin beta-6 chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin beta-2B chain	Homo sapiens (human)	IC50	3.0000	AID214006
Tubulin beta-1 chain	Homo sapiens (human)	IC50	3.0000	AID214006

Bioassays (11)

Assay ID	Title	Year	Journal	Article
AID587241	Cytotoxicity against TRAIL-resistant human AGS cells assessed as cell viability at 17.5 uM after 24 hrs by fluorometric microculture assay in presence of 100 ng/ml TRAIL	2011	Journal of natural products, Feb-25, Volume: 74, Issue:2 ISSN: 1520-6025	Cycloartane triterpenes isolated from Combretum quadrangulare in a screening program for death-receptor expression enhancing activity.
AID1265972	Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nitrophenylphosphate as substrate for 60 mins by fluorescence analysis	2016	Bioorganic & medicinal chemistry letters, Jan-01, Volume: 26, Issue:1 ISSN: 1464-3405	Identification of novel protein tyrosine phosphatase sigma inhibitors promoting neurite extension.
AID404013	In vivo antitumor activity against mouse P388 cells		Journal of natural products, , Volume: 42, Issue:1 ISSN: 0163-3864	Antineoplastic activity and cytotoxicity of flavones, isoflavones, and flavanones.
AID214173	In vitro inhibition of binding of [3H]colchicine to tubulin (10 uM) at compound concentration of 5 mM	1998	Journal of medicinal chemistry, Jun-18, Volume: 41, Issue:13 ISSN: 0022-2623	Structure-activity requirements for flavone cytotoxicity and binding to tubulin.
AID404008	Cytotoxicity against human KB cells		Journal of natural products, , Volume: 42, Issue:1 ISSN: 0163-3864	Antineoplastic activity and cytotoxicity of flavones, isoflavones, and flavanones.
AID214006	In vitro inhibitory activity against tubulin polymerization (10 uM)	1998	Journal of medicinal chemistry, Jun-18, Volume: 41, Issue:13 ISSN: 0022-2623	Structure-activity requirements for flavone cytotoxicity and binding to tubulin.
AID587240	Cytotoxicity against TRAIL-resistant human AGS cells assessed as cell viability at 12.5 uM after 24 hrs by fluorometric microculture assay in presence of 100 ng/ml TRAIL	2011	Journal of natural products, Feb-25, Volume: 74, Issue:2 ISSN: 1520-6025	Cycloartane triterpenes isolated from Combretum quadrangulare in a screening program for death-receptor expression enhancing activity.
AID214207	In vitro inhibition of binding of [3H]colchicine to tubulin (10 uM) at compound concentration of 50 mM	1998	Journal of medicinal chemistry, Jun-18, Volume: 41, Issue:13 ISSN: 0022-2623	Structure-activity requirements for flavone cytotoxicity and binding to tubulin.
AID1265971	Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nitrophenylphosphate as substrate at 20 uM for 60 mins by fluorescence analysis	2016	Bioorganic & medicinal chemistry letters, Jan-01, Volume: 26, Issue:1 ISSN: 1464-3405	Identification of novel protein tyrosine phosphatase sigma inhibitors promoting neurite extension.
AID144650	In vitro cytotoxic potency against NCI-60 human tumor cell line	1998	Journal of medicinal chemistry, Jun-18, Volume: 41, Issue:13 ISSN: 0022-2623	Structure-activity requirements for flavone cytotoxicity and binding to tubulin.
AID587237	Increase in DR5 promoter activity in SacI gene expressing human DLD1 cells at 17.5 to 70 uM after 24 hrs by luciferase reporter gene assay relative to control	2011	Journal of natural products, Feb-25, Volume: 74, Issue:2 ISSN: 1520-6025	Cycloartane triterpenes isolated from Combretum quadrangulare in a screening program for death-receptor expression enhancing activity.

Research

Studies (5)

Timeframe	Studies, This Drug (%)	All Drugs %
pre-1990	0 (0.00)	18.7374
1990's	1 (20.00)	18.2507
2000's	0 (0.00)	29.6817
2010's	4 (80.00)	24.3611
2020's	0 (0.00)	2.80

Study Types

Publication Type	This drug (%)	All Drugs (%)
Trials	0 (0.00%)	5.53%
Reviews	0 (0.00%)	6.00%
Case Studies	0 (0.00%)	4.05%
Observational	0 (0.00%)	0.25%
Other	6 (100.00%)	84.16%

Substance	Classes	Roles	Relationship Strength
cirsiliol	dimethoxyflavone; trihydroxyflavone	plant metabolite	low
isovitexin	C-glycosyl compound; trihydroxyflavone	EC 3.2.1.20 (alpha-glucosidase) inhibitor; metabolite	low
scutellarin	glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	antineoplastic agent; proteasome inhibitor	low
chrysosplenol c	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; antiviral agent; plant metabolite	low
vicenin ii	C-glycosyl compound; trihydroxyflavone	metabolite	low
isoschaftoside	C-glycosyl compound; trihydroxyflavone	metabolite	low
3,7-dimethoxy-5,3',4'-trihydroxyflavone	dimethoxyflavone; trihydroxyflavone	EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor; metabolite	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-7-glucuronide	glycosyloxyflavone; luteolin O-glucuronoside; monosaccharide derivative; trihydroxyflavone	metabolite	low
luteolin-7-glucoside	beta-D-glucoside; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	antioxidant; plant metabolite	low
chrysoeriol	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; antioxidant; metabolite	low
dexmedetomidine	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; metabolite	low
3-methylkaempferol	monomethoxyflavone; trihydroxyflavone	plant 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
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
galangin	7-hydroxyflavonol; trihydroxyflavone	antimicrobial agent; EC 3.1.1.3 (triacylglycerol lipase) inhibitor; plant metabolite	low
hispidulin	monomethoxyflavone; trihydroxyflavone	anti-inflammatory agent; anticonvulsant; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite	low
kaempferide	7-hydroxyflavonol; monomethoxyflavone; trihydroxyflavone	antihypertensive agent; metabolite	low
morusin	extended flavonoid; trihydroxyflavone	antineoplastic agent; plant metabolite	low
norwogonin	trihydroxyflavone	antioxidant; metabolite	low
tricin	3'-methoxyflavones; dimethoxyflavone; trihydroxyflavone	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; metabolite	low
astragalin	beta-D-glucoside; kaempferol O-glucoside; monosaccharide derivative; trihydroxyflavone	plant metabolite; trypanocidal drug	low
kaempferol-3-o-galactoside	beta-D-galactoside; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	antifungal agent; plant metabolite	low
vitexin rhamnoside	C-glycosyl compound; disaccharide derivative; trihydroxyflavone	plant metabolite	low
veronicastroside	disaccharide derivative; glycosyloxyflavone; neohesperidoside; trihydroxyflavone	antibacterial agent; metabolite	low
kaempferol 3-o-sophoroside	sophoroside; trihydroxyflavone	plant metabolite	low
centaureidin	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; plant metabolite	low
kaempferol 3-o-rhamnoside	glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	anti-inflammatory agent; antibacterial agent; plant metabolite	low
3,3'-di-o-methylquercetin	3'-methoxyflavones; dimethoxyflavone; trihydroxyflavone	antibacterial agent; antineoplastic agent; apoptosis inducer; plant metabolite	low
eupatin	flavonols; trihydroxyflavone; trimethoxyflavone		low
isorhamnetin-3-o-galactoside	beta-D-galactoside; glycosyloxyflavone; monomethoxyflavone; monosaccharide derivative; trihydroxyflavone	metabolite	low
isorhamnetin 3-o-glucoside	beta-D-glucoside; glycosyloxyflavone; monomethoxyflavone; monosaccharide derivative; trihydroxyflavone	metabolite	low
kaempferol-3-o-rutinoside	disaccharide derivative; kaempferol O-glucoside; rutinoside; trihydroxyflavone	metabolite; plant metabolite; radical scavenger	low
luteolin 4'-o-glucoside	beta-D-glucoside; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	plant metabolite	low
muromonab-cd3	extended flavonoid; pyranochromane; trihydroxyflavone	anti-inflammatory agent; plant metabolite	low
ombuine	dimethoxyflavone; flavonols; trihydroxyflavone	anti-inflammatory agent; plant metabolite	low
tiliroside	cinnamate ester; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	plant metabolite	low
rhamnazin	aromatic ether; dimethoxyflavone; phenols; trihydroxyflavone	antineoplastic agent; plant metabolite	low
kaempferol-7-methyl ether	flavonols; monomethoxyflavone; trihydroxyflavone	plant metabolite	low
jaceosidin	dimethoxyflavone; trihydroxyflavone	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; metabolite	low
artocarpin lectin	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; metabolite	low
narcissin flavonol	disaccharide derivative; glycosyloxyflavone; monomethoxyflavone; trihydroxyflavone		low
kaempferol 3-O-beta-L-glucopyranoside	beta-L-glucoside; flavonols; kaempferol O-glucoside; monosaccharide derivative; trihydroxyflavone	metabolite	low
kaempferol 7-o-glucoside	beta-D-glucoside; flavonols; kaempferol O-glucoside; monosaccharide derivative; trihydroxyflavone	metabolite; plant metabolite; radical scavenger	low
quercetin 3-o-glucoside-7-o-rhamnoside	beta-D-glucoside; quercetin O-glucoside; trihydroxyflavone	plant metabolite; trypanocidal drug	low
5,7-dimethoxyflavone	dimethoxyflavone	plant metabolite	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
cirsimaritin	dihydroxyflavone; dimethoxyflavone		low
4',6-dihydroxy-5,7-dimethoxyflavone	dihydroxyflavone; dimethoxyflavone		low
ladanein	dihydroxyflavone; dimethoxyflavone	antiviral agent; plant metabolite; radical scavenger	low
apigenin dimethylether	dimethoxyflavone; monohydroxyflavone	plant metabolite	low
axillarin	dimethoxyflavone; tetrahydroxyflavone	plant metabolite	low
syringetin	3',5'-dimethoxyflavone; 3'-methoxyflavones; 7-hydroxyflavonol; dimethoxyflavone; tetrahydroxyflavone	metabolite; platelet aggregation inhibitor	low
5,7-dihydroxy-4',6-dimethoxyflavone	dihydroxyflavone; dimethoxyflavone	plant metabolite	low
ermanin	dihydroxyflavone; dimethoxyflavone	anti-inflammatory agent; antimycobacterial drug; antineoplastic agent; apoptosis inducer; plant metabolite	low
5,4'-dihydroxy-7,3'-dimethoxyflavone	dihydroxyflavone; dimethoxyflavone	anti-allergic agent; anti-inflammatory agent; antibacterial agent; antioxidant; melanin synthesis inhibitor; plant metabolite	low

Substance	Classes	Roles	Relationship Strength
alpha-hydroxyglutarate	2-hydroxydicarboxylic acid; dicarboxylic fatty acid	metabolite; mouse metabolite	low
alpha-isopropylmalate	2-hydroxy carboxylic acid; 3-hydroxy carboxylic acid; dicarboxylic acid	metabolite	low
acetoacetic acid	3-oxo fatty acid; ketone body	metabolite	low
3-hydroxybenzyl alcohol	hydroxybenzyl alcohol; phenols	metabolite	low
n-carbamoyl-beta-alanine	beta-alanine derivative	metabolite; mouse metabolite	low
ethylene glycol	ethanediol; glycol	metabolite; mouse metabolite; solvent; toxin	low
acetoin	methyl ketone; secondary alpha-hydroxy ketone	metabolite	low
ammonium hydroxide	azane; gas molecular entity; mononuclear parent hydride	EC 3.5.1.4 (amidase) inhibitor; metabolite; mouse metabolite; neurotoxin; NMR chemical shift reference compound; nucleophilic reagent; refrigerant	low
benzyl alcohol	benzyl alcohols	antioxidant; fragrance; metabolite; solvent	low
carbon monoxide	carbon oxide; gas molecular entity; one-carbon compound	biomarker; EC 1.9.3.1 (cytochrome c oxidase) inhibitor; human metabolite; ligand; metabolite; mitochondrial respiratory-chain inhibitor; mouse metabolite; neurotoxin; neurotransmitter; P450 inhibitor; probe; signalling molecule; vasodilator agent	low
formic acid	monocarboxylic acid	antibacterial agent; astringent; metabolite; protic solvent; solvent	low
4-hydroxymandelic acid	2-hydroxy carboxylic acid; phenols	metabolite	low
aminoethylphosphonic acid	phosphonic acids; primary amino compound; zwitterion	human metabolite; metabolite; mouse metabolite	low
hydrogen sulfide	gas molecular entity; hydracid; mononuclear parent hydride; sulfur hydride	Escherichia coli metabolite; genotoxin; metabolite; signalling molecule; toxin; vasodilator agent	low
4-aminophenol	aminophenol	allergen; metabolite	low
n(1)-acetylspermidine	acetylspermidine	Escherichia coli metabolite; metabolite	low
aminocaproic acid	amino acid zwitterion; epsilon-amino acid; omega-amino fatty acid	antifibrinolytic drug; hematologic agent; metabolite	low
dihydrouracil	pyrimidone	Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite	low
dihydroxyacetone	ketotriose; primary alpha-hydroxy ketone	antifungal agent; Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite	low
dimethylamine	methylamines; secondary aliphatic amine	metabolite	low
glycolic acid	2-hydroxy monocarboxylic acid; primary alcohol	keratolytic drug; metabolite	low
hydantoin-5-propionic acid	imidazolidine-2,4-dione; monocarboxylic acid	metabolite; mouse metabolite	low
niacinamide	pyridine alkaloid; pyridinecarboxamide; vitamin B3	anti-inflammatory agent; antioxidant; cofactor; EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor; EC 3.5.1.98 (histone deacetylase) inhibitor; Escherichia coli metabolite; geroprotector; human urinary metabolite; metabolite; mouse metabolite; neuroprotective agent; Saccharomyces cerevisiae metabolite; Sir2 inhibitor	low
niacin	pyridine alkaloid; pyridinemonocarboxylic acid; vitamin B3	antidote; antilipemic drug; EC 3.5.1.19 (nicotinamidase) inhibitor; Escherichia coli metabolite; human urinary metabolite; metabolite; mouse metabolite; plant metabolite; vasodilator agent	low
orotic acid	pyrimidinemonocarboxylic acid	Escherichia coli metabolite; metabolite; mouse metabolite	low
oxaloacetic acid	C4-dicarboxylic acid; oxo dicarboxylic acid	geroprotector; metabolite	low
porphobilinogen	aralkylamino compound; dicarboxylic acid; pyrroles	Escherichia coli metabolite; metabolite; mouse metabolite	low
1-propanol	propan-1-ols; short-chain primary fatty alcohol	metabolite; protic solvent	low
trimethyloxamine	tertiary amine oxide	Escherichia coli metabolite; metabolite; osmolyte	low
6-hydroxymelatonin	acetamides; tryptamines	metabolite; mouse metabolite	low
n-acetylphenylalanine	N-acetyl-amino acid; phenylalanine derivative	antidepressant; metabolite	low
n-acetyltryptophan	N-acetyl-amino acid; tryptophan derivative	metabolite	low
arecoline	enoate ester; methyl ester; pyridine alkaloid; tetrahydropyridine	metabolite; muscarinic agonist	low
aristolochic acid i	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin	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
dibutyl phthalate	diester; phthalate ester	EC 3.2.1.20 (alpha-glucosidase) inhibitor; environmental contaminant; metabolite; plasticiser; teratogenic agent	low
hydroxymethyltolbutamide	benzyl alcohols; sulfonamide; ureas	metabolite	low
methyl salicylate	benzoate ester; methyl ester; salicylates	flavouring agent; insect attractant; metabolite	low
myristicin	organic molecular entity	metabolite	low
phenmetrazine	morpholines	metabolite; sympathomimetic agent	low
phenylbutazone	pyrazolidines	antirheumatic drug; EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor; metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; peripheral nervous system drug	low
safrole	benzodioxoles	flavouring agent; insecticide; metabolite; plant metabolite	low
2,2'-thiodiethanol	aliphatic sulfide; diol	antineoplastic agent; antioxidant; metabolite; solvent	low
sorbitol	glucitol	cathartic; Escherichia coli metabolite; food humectant; human metabolite; laxative; metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite; sweetening agent	low
alloxan	pyrimidone	hyperglycemic agent; metabolite	low
thymidine	pyrimidine 2'-deoxyribonucleoside	Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite	low
glutamine	amino acid zwitterion; glutamine family amino acid; glutamine; L-alpha-amino acid; polar amino acid zwitterion; proteinogenic amino acid	EC 1.14.13.39 (nitric oxide synthase) inhibitor; Escherichia coli metabolite; human metabolite; metabolite; micronutrient; mouse metabolite; nutraceutical; Saccharomyces cerevisiae metabolite	low
allyl isothiocyanate	alkenyl isothiocyanate; isothiocyanate	antimicrobial agent; antineoplastic agent; apoptosis inducer; lachrymator; metabolite	low
n-methyltryptamine	tryptamine alkaloid; tryptamines	metabolite	low
4-deoxypyridoxine	hydroxymethylpyridine; methylpyridines; monohydroxypyridine	metabolite	low
cycloserine	4-amino-1,2-oxazolidin-3-one; organonitrogen heterocyclic antibiotic; organooxygen heterocyclic antibiotic; zwitterion	antiinfective agent; antimetabolite; antitubercular agent; metabolite; NMDA receptor agonist	low
17-alpha-hydroxyprogesterone	17alpha-hydroxy-C21-steroid; 17alpha-hydroxy steroid; tertiary alpha-hydroxy ketone	human metabolite; metabolite; mouse metabolite; progestin	low
mannitol	mannitol	allergen; antiglaucoma drug; compatible osmolytes; Escherichia coli metabolite; food anticaking agent; food bulking agent; food humectant; food stabiliser; food thickening agent; hapten; metabolite; osmotic diuretic; sweetening agent	low
phenacyl bromide	acetophenones; alpha-bromoketone	metabolite	low
trichloroacetic acid	monocarboxylic acid; organochlorine compound	carcinogenic agent; metabolite; mouse metabolite	low
acrylic acid	alpha,beta-unsaturated monocarboxylic acid	metabolite	low
n-methylacetamide	acetamides; monocarboxylic acid amide	metabolite	low
bis(4-hydroxyphenyl)sulfone	bisphenol; sulfone	endocrine disruptor; metabolite	low
rotenone	organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; mitochondrial NADH:ubiquinone reductase inhibitor; phytogenic insecticide; piscicide; toxin	low
7-amino-4-hydroxy-2-naphthalenesulfonic acid	aminonaphthalenesulfonic acid; naphthols	metabolite	low
methyl benzoate	benzoate ester; methyl ester	insect attractant; metabolite	low
2-dichlorobenzene	dichlorobenzene	hepatotoxic agent; metabolite	low
2,4-diaminotoluene	aminotoluene	metabolite	low
4-butyrolactone	butan-4-olide	metabolite; neurotoxin	low
sulfosalicylic acid	arenesulfonic acid; benzoic acids; phenols	metabolite	low
ethyl lactate	ethyl ester; lactate ester; secondary alcohol	metabolite	low
furaldehyde	aldehyde; furans	Maillard reaction product; metabolite	low
thiophene-2-carboxaldehyde	aldehyde; thiophenes	metabolite	low
alpha-resorcylic acid	dihydroxybenzoic acid; resorcinols	metabolite	low
methylenebis(chloroaniline)	chloroaniline	metabolite	low
2-phenylethyl acetate	acetate ester	metabolite; Saccharomyces cerevisiae metabolite	low
dibenzyl ether	benzyl ether	metabolite	low
ethyl propionate	propanoate ester	metabolite	low
citronellal	aldehyde; monoterpenoid	antifungal agent; metabolite	low
ethyl oenanthate	fatty acid ethyl ester	metabolite	low
ethyl caprylate	fatty acid ethyl ester; octanoate ester	metabolite	low
ethyl laurate	fatty acid ethyl ester	metabolite	low
acetic anhydride	acyclic carboxylic anhydride	metabolite; reagent	low
ethyl isovalerate	fatty acid ethyl ester; olefinic compound	metabolite	low
n-butyl n-butyrate	butyrate ester	metabolite	low
ethyl decanoate	decanoate ester; fatty acid ethyl ester	metabolite	low
methyl octanoate	fatty acid methyl ester; octanoate ester	metabolite	low
2-octanone	methyl ketone	metabolite	low
hexylamine	primary aliphatic amine	metabolite	low
lauric acid methyl ester	dodecanoate ester; fatty acid methyl ester	metabolite	low
octylamine	primary aliphatic amine	metabolite	low
n-decyl alcohol	decanol; primary alcohol	metabolite; pheromone; protic solvent	low
methyl palmitate	fatty acid methyl ester	metabolite	low
maltol	4-pyranones	metabolite	low
chloranil	1,4-benzoquinones; organochlorine compound	EC 2.7.1.33 (pantothenate kinase) inhibitor; metabolite	low
dibenzoylmethane	aromatic ketone; beta-diketone	antimutagen; antineoplastic agent; metabolite	low
methyl anthranilate	benzoate ester	flavouring agent; metabolite	low
benzyl acetate	acetate ester; benzyl ester	metabolite	low
ethyl acetate	acetate ester; ethyl ester; volatile organic compound	EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor; metabolite; polar aprotic solvent; Saccharomyces cerevisiae metabolite	low
dibenzyl disulfide	organic aromatic compound; organic disulfide	metabolite	low
mequinol	methoxybenzenes; phenols	metabolite	low
gamma-resorcylic acid	dihydroxybenzoic acid	metabolite	low
kynuramine	kynurenamines; primary amino compound	metabolite	low
5-methylpyrazole-3-carboxylic acid	monocarboxylic acid; pyrazoles	metabolite	low
4-trifluoromethylaniline	(trifluoromethyl)benzenes; substituted aniline	metabolite	low
methylguanidine	guanidines	EC 1.14.13.39 (nitric oxide synthase) inhibitor; metabolite; uremic toxin	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
plumbagin	hydroxy-1,4-naphthoquinone; phenols	anticoagulant; antineoplastic agent; immunological adjuvant; metabolite	low
imperatorin	psoralens	EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite	low
osthol	botanical anti-fungal agent; coumarins	metabolite	low
Dillapiole	benzodioxoles	metabolite	low
coumaran	1-benzofurans	metabolite	low
1,3-propanediol	propane-1,3-diols	metabolite; protic solvent	low
tridecanedioic acid	alpha,omega-dicarboxylic acid	metabolite	low
physcione	dihydroxyanthraquinone	anti-inflammatory agent; antibacterial agent; antifungal agent; antineoplastic agent; apoptosis inducer; hepatoprotective agent; metabolite	low
apiole	benzodioxoles	metabolite	low
flavone	flavones	metabolite; nematicide	low
cetyl palmitate	hexadecanoate ester	metabolite	low
n-amyl butyrate	butyrate ester	metabolite	low
3-aminobutyric acid	amino acid zwitterion; beta-amino acid; monocarboxylic acid	metabolite	low
methyl lactate	lactate ester; methyl ester	metabolite	low
paeonol	methoxybenzenes; phenols	metabolite	low
2,2-dimethylbutyric acid	dimethylbutyric acid	metabolite	low
2-chloroacrylic acid	alpha,beta-unsaturated monocarboxylic acid; chlorocarboxylic acid	metabolite	low
galactitol	hexitol	Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite	low
1-methyluracil	nucleobase analogue; pyrimidone	metabolite	low
2-pyrrolidone	pyrrolidin-2-ones	metabolite; polar solvent	low
n-ethylacetamide	acetamides	metabolite	low
6-methyluracil	pyrimidone	metabolite	low
3-methylglutaric acid	alpha,omega-dicarboxylic acid	metabolite	low
amyl acetate	acetate ester	metabolite	low
dibenzothiophene 5-oxide	dibenzothiophenes	metabolite	low
2-acetamidoethanethiol	acetamides	metabolite	low
2-hydroxyquinoxaline	hydroxyquinoxaline	metabolite	low
3,4-dihydroxyacetophenone	acetophenones; catechols; dihydroxyacetophenone	metabolite	low
methyl hippurate	glycine derivative; methyl ester	metabolite	low
isobarbaloin	anthracenes; C-glycosyl compound; cyclic ketone; phenols	laxative; metabolite	low
vincamine	alkaloid ester; hemiaminal; methyl ester; organic heteropentacyclic compound; vinca alkaloid	antihypertensive agent; metabolite; vasodilator agent	low
methyl tert-butyl ether	ether	fuel additive; metabolite; non-polar solvent	low
4-octylphenol	phenols	metabolite; surfactant; xenoestrogen	low
dronabinol	benzochromene; diterpenoid; phytocannabinoid; polyketide	cannabinoid receptor agonist; epitope; hallucinogen; metabolite; non-narcotic analgesic	low
phenethyl isothiocyanate	isothiocyanate	antineoplastic agent; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; metabolite	low
2-methoxy-1,4-naphthoquinone	1,4-naphthoquinones; enol ether	antimicrobial agent; metabolite; plant metabolite	low
aviprin	furanocoumarin	metabolite	low
hydroxyphenytoin	imidazolidine-2,4-dione; phenols	metabolite	low
squaric acid	alicyclic ketone; carbon oxoacid	metabolite	low
methyl methanethiosulfonate	sulfonic acid derivative; thiosulfonate ester	metabolite	low
arabinofuranosyluracil	N-glycosyl compound	metabolite	low
6-aminonicotinic acid	aminonicotinic acid; aminopyridine; aromatic amine	metabolite	low
mannose	D-aldohexose; D-mannose; mannopyranose	metabolite	low
2,3-hexanedione	alpha-diketone	metabolite	low
tabersonine	alkaloid ester; methyl ester; monoterpenoid indole alkaloid; organic heteropentacyclic compound	antineoplastic agent; metabolite	low
3,3-dimethylglutarate	alpha,omega-dicarboxylic acid	metabolite	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
helenalin	cyclic ketone; gamma-lactone; organic heterotricyclic compound; secondary alcohol; sesquiterpene lactone	anti-inflammatory agent; antineoplastic agent; metabolite; plant metabolite	low
diethyl malate	malate ester	metabolite	low
carbendazim	benzimidazole fungicide; benzimidazoles; benzimidazolylcarbamate fungicide; carbamate ester	antifungal agrochemical; antinematodal drug; metabolite; microtubule-destabilising agent	low
glucoheptonate	carbohydrate acid; monocarboxylic acid	metabolite	low
deslanoside	12beta-hydroxy steroid; 14beta-hydroxy steroid; cardenolide glycoside; tetrasaccharide derivative	anti-arrhythmia drug; cardiotonic drug; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; metabolite	low
streptozocin	N-acylglucosamine; N-nitrosoureas	antimicrobial agent; antineoplastic agent; DNA synthesis inhibitor; metabolite	low
pedalitin	monomethoxyflavone; tetrahydroxyflavone	EC 1.17.3.2 (xanthine oxidase) inhibitor; metabolite	low
ethyl nonanoate	fatty acid ethyl ester	metabolite	low
ethyl hexanoate	fatty acid ethyl ester; hexanoate ester	metabolite	low
butyl acetate	acetate ester	metabolite	low
1,4-dioxane	dioxane; volatile organic compound	carcinogenic agent; metabolite; NMR chemical shift reference compound; non-polar solvent	low
isoamyl acetate	acetate ester	metabolite; Saccharomyces cerevisiae metabolite	low
ribostamycin	amino cyclitol glycoside; aminoglycoside antibiotic	antibacterial drug; antimicrobial agent; metabolite	low
tramadol	2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol	adrenergic uptake inhibitor; antitussive; capsaicin receptor antagonist; delta-opioid receptor agonist; kappa-opioid receptor agonist; metabolite; mu-opioid receptor agonist; muscarinic antagonist; nicotinic antagonist; NMDA receptor antagonist; opioid analgesic; serotonergic antagonist; serotonin uptake inhibitor	low
6-pentylpyrone	2-pyranones	metabolite	low
paclitaxel	taxane diterpenoid; tetracyclic diterpenoid	antineoplastic agent; human metabolite; metabolite; microtubule-stabilising agent	low
4-methylhistamine	aralkylamino compound; imidazoles	histamine agonist; metabolite	low
perfosfamide	nitrogen mustard; organochlorine compound; peroxol; phosphorodiamide	alkylating agent; antineoplastic agent; drug allergen; immunosuppressive agent; metabolite	low
castanospermine	indolizidine alkaloid	anti-HIV-1 agent; anti-inflammatory agent; EC 3.2.1.* (glycosidase) inhibitor; metabolite	low
pravastatin	3-hydroxy carboxylic acid; carbobicyclic compound; carboxylic ester; hydroxy monocarboxylic acid; secondary alcohol; statin (semi-synthetic)	anticholesteremic drug; environmental contaminant; metabolite; xenobiotic	low
3-methyl-2-butenal	enal	metabolite	low
ethyl 3-hydroxybutyrate	fatty acid ethyl ester	metabolite	low
4,5-dimethyl-3-hydroxy-2(5h)-furanone	butenolide	metabolite	low
n-methylnicotinamide	pyridinecarboxamide	metabolite	low
3-aminoisobutyric acid	amino acid zwitterion; beta-amino acid	metabolite	low
platanic acid	hydroxy monocarboxylic acid; methyl ketone; pentacyclic triterpenoid	anti-HIV agent; metabolite	low
2'-deoxyuridylic acid	deoxyuridine phosphate; pyrimidine 2'-deoxyribonucleoside 5'-monophosphate	Escherichia coli metabolite; metabolite; mouse metabolite	low
gallocatechol	gallocatechin	antioxidant; metabolite; radical scavenger	low
1-methylinosine	inosines	metabolite	low
dihydrobetulinic acid	hydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-HIV agent; antileishmanial agent; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; metabolite	low
bergenin	trihydroxybenzoic acid	metabolite	low
2-methoxyestradiol	17beta-hydroxy steroid; 3-hydroxy steroid	angiogenesis modulating agent; antimitotic; antineoplastic agent; human metabolite; metabolite; mouse metabolite	low
3'-cmp	cytidine 3'-phosphate; pyrimidine ribonucleoside 3'-monophosphate	Escherichia coli metabolite; metabolite; mouse metabolite	low
xanthoxyletin	coumarins	metabolite	low
pinocembrin	(2S)-flavan-4-one; dihydroxyflavanone	antineoplastic agent; antioxidant; metabolite; neuroprotective agent; vasodilator agent	low
orsellinic acid	dihydroxybenzoic acid; resorcinols	fungal metabolite; marine metabolite; metabolite	low
isoimperatorin	psoralens	EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite	low
rotenolone	organic molecular entity	metabolite	low
seselin	coumarins	metabolite	low
perillene	furans; monoterpenoid	fragrance; metabolite; semiochemical	low
glycine methyl ester	glycinyl ester	metabolite	low
hexadecanamide	primary fatty amide	metabolite	low
benzocyclobutene	carbobicyclic compound	metabolite	low
9-methyladenine	methyladenine	metabolite	low
n'-methyl-2-pyridone-5-carboxamide	methylpyridines; pyridinecarboxamide; pyridone	metabolite; mouse metabolite	low
1,3-dimethyluracil	pyrimidone	metabolite	low
3-methoxysalicylic acid	methoxysalicylic acid	metabolite	low
1,3-dimethyluric acid	oxopurine	metabolite	low
leucyltyrosine	dipeptide	metabolite	low
3-methylxanthine	3-methylxanthine	metabolite	low
leucyl-glycyl-glycine	tripeptide	metabolite	low
acetylleucine	L-leucine derivative; N-acetyl-L-amino acid	metabolite	low
n-benzoylalanine, (dl-ala)-isomer	alanine derivative; N-acyl-amino acid	metabolite	low
dipropylacetamide	fatty amide	geroprotector; metabolite; teratogenic agent	low
masoprocol	nordihydroguaiaretic acid	antineoplastic agent; hypoglycemic agent; lipoxygenase inhibitor; metabolite	low
7-methyladenine	methyladenine	metabolite	low
acetylisoniazid	carbohydrazide	metabolite	low
illimaquinone	monohydroxy-1,4-benzoquinones; prenylquinone	metabolite	low
coptisine	alkaloid	metabolite	low
betulin	diol; pentacyclic triterpenoid	analgesic; anti-inflammatory agent; antineoplastic agent; antiviral agent; metabolite	low
narciclasine	phenanthridines	metabolite	low
lividomycin	lividomycins	metabolite	low
dmp 323	diazepanone; ureas	anti-HIV agent; metabolite	low
eupolauridine	naphthyridine derivative	metabolite	low
zaluzanin C	gamma-lactone; guaiane sesquiterpenoid; organic heterotricyclic compound; secondary alcohol; sesquiterpene lactone	EC 1.14.13.39 (nitric oxide synthase) inhibitor; metabolite	low
2-aminonicotinic acid	aminonicotinic acid; aminopyridine	metabolite	low
(-)-catechin	catechin	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
Tormentic acid	triterpenoid	metabolite	low
pinobanksin	secondary alpha-hydroxy ketone; trihydroxyflavanone	antimutagen; antioxidant; metabolite	low
sigmoidin a	4'-hydroxyflavanones; tetrahydroxyflavanone	anti-inflammatory agent; anti-obesity agent; antibacterial agent; metabolite; radical scavenger	low
xanthosine 5'-triphosphate	purine ribonucleoside 5'-monophosphate; xanthosine 5'-phosphate	Escherichia coli metabolite; metabolite; mouse metabolite	low
monotropein	beta-D-glucoside; cyclopentapyran; iridoid monoterpenoid; monocarboxylic acid; monosaccharide derivative	anti-inflammatory agent; metabolite	low
glycyl-histidyl-lysine	tripeptide	chelator; hepatoprotective agent; metabolite; vulnerary	low
homoeriodictyol	3'-methoxyflavanones; 4'-hydroxyflavanones; monomethoxyflavanone; trihydroxyflavanone	flavouring agent; metabolite	low
arjunolic acid	hydroxy monocarboxylic acid; pentacyclic triterpenoid	antibacterial agent; antifungal agent; antioxidant; metabolite	low
oxazolidin-2-one	carbamate ester; oxazolidinone	metabolite	low
monoethyl phthalate	ethyl ester; phthalic acid monoester	metabolite	low
methylimidazoleacetic acid	imidazoles; monocarboxylic acid	GABA agonist; metabolite	low
2-(2-aminoethyl)pyridine	aminoalkylpyridine; primary amine	histamine agonist; metabolite	low
xanthurenic acid 8-methyl ether	aromatic ether; monohydroxyquinoline; quinolinemonocarboxylic acid	carcinogenic agent; metabolite; mouse metabolite	low
methyl orsellinate	hydroxybenzoic acid	metabolite	low
2,2-di(4-methacryloxyphenyl)propane	bisphenol; enoate ester	metabolite	low
sofosbuvir	aminopyrimidine; aromatic carboxylic acid; nucleobase analogue; pyrimidone	metabolite	low
3-methyluracil	nucleobase analogue; pyrimidone	metabolite	low
1-methylcytosine	aminopyrimidine; methylcytosine; pyrimidone	metabolite	low
leucyl-alanine	dipeptide	metabolite	low
leucyl-leucyl-leucine	tripeptide	metabolite	low
3,4-dihydroxyphenylethanol	catechols; primary alcohol	antineoplastic agent; antioxidant; metabolite	low
3,7-dimethyluric acid	oxopurine	metabolite; mouse metabolite	low
alanylproline	dipeptide zwitterion; dipeptide	metabolite	low
d-biotin-d-sulfoxide	biotins; sulfoxide	metabolite	low
biotin sulfone	biotins; sulfone	metabolite	low
asperuloside	acetate ester; beta-D-glucoside; gamma-lactone; iridoid monoterpenoid; monosaccharide derivative	metabolite	low
primin	1,4-benzoquinones	allergen; antifeedant; antimicrobial agent; hapten; metabolite	low
2-(hydroxymethyl)anthraquinone	anthraquinone	metabolite	low
tyrosylleucine	dipeptide	metabolite	low
o-methylserine	L-serine derivative; non-proteinogenic L-alpha-amino acid	metabolite	low
cinchonine	(8xi)-cinchonan-9-ol; cinchona alkaloid	metabolite	low
aucubin	organic molecular entity	metabolite	low
catalpol	organic molecular entity	metabolite	low
3,4-dihydroxyphenylglycol	catechols; tetrol	metabolite; mouse metabolite	low
2-methylhistamine	aralkylamino compound; imidazoles	histamine agonist; metabolite	low
2-methylhippuric acid	N-acylglycine	metabolite	low
taraxerol	pentacyclic triterpenoid; secondary alcohol	metabolite	low
alpha-peltatin	furonaphthodioxole; gamma-lactone; lignan; organic heterotetracyclic compound; phenols	antineoplastic agent; metabolite	low
3-acetyllupeol	organic molecular entity	metabolite	low
lupenone	triterpenoid	metabolite	low
glycyltryptophan	dipeptide	metabolite	low
monocerin	hydroxybenzoic acid	metabolite	low
propionyl-coenzyme a	acyl-CoA	Escherichia coli metabolite; metabolite; mouse metabolite	low
alpha-hydroxyisocaproic acid	2-hydroxy fatty acid; branched-chain fatty acid	metabolite	low
totarol	diterpenoid	metabolite	low
taraxerone	scalarane sesterterpenoid	metabolite	low
prunin protein, prunus	(2S)-flavan-4-one; 4'-hydroxyflavanones; dihydroxyflavanone; flavanone 7-O-beta-D-glucoside; monosaccharide derivative	antibacterial agent; antilipemic drug; hypoglycemic agent; metabolite	low
uvaol	triterpenoid	metabolite	low
glycyltyrosine	dipeptide	metabolite	low
glycylleucine	dipeptide zwitterion; dipeptide	metabolite	low
alanyltyrosine	dipeptide	metabolite	low
glycyl-l-phenylalanine	dipeptide zwitterion; dipeptide	human metabolite; metabolite	low
digoxigenin-mono(digitoxoside)	cardenolide glycoside; digitoxoside; monosaccharide derivative; steroid saponin	metabolite	low
thiazolidine-4-carboxylic acid, (r)-isomer	thiazolidinemonocarboxylic acid; thioproline	geroprotector; metabolite	low
5,6-dihydrothymine	pyrimidone	human metabolite; metabolite; mouse metabolite	low
dehydroabietic acid	abietane diterpenoid; carbotricyclic compound; monocarboxylic acid	allergen; metabolite	low
palmitone	dialkyl ketone	anticonvulsant; metabolite	low
1-methylthymine	methylthymine	metabolite	low
imidazoleacetic acid	imidazoles; monocarboxylic acid	metabolite; mouse metabolite	low
1-methylguanosine	methylguanosine	metabolite	low
alanylphenylalanine	dipeptide	metabolite	low
murrayanine	carbazoles	metabolite	low
girinimbine	carbazoles	metabolite	low
tryptophylglycine	dipeptide	metabolite	low
canthin-6-one	enone; indole alkaloid; organic heterotetracyclic compound	antimycobacterial drug; metabolite	low
glycylaspartic acid	dipeptide	metabolite	low
4-methylhippuric acid	N-acylglycine	metabolite	low
delta(9)-tetrahydrocannabinolic acid	benzochromene; diterpenoid; hydroxy monocarboxylic acid; phytocannabinoid; polyketide	anti-inflammatory agent; biomarker; metabolite; neuroprotective agent	low
3-methylhippuric acid	N-acylglycine	metabolite	low
n-glycylglutamic acid	dipeptide	metabolite	low
n-caproylglycine	N-acylglycine	metabolite	low
diosgenin	3beta-sterol; hexacyclic triterpenoid; sapogenin; spiroketal	antineoplastic agent; antiviral agent; apoptosis inducer; metabolite	low
s-2-aminoethyl cysteine	L-cysteine thioether; non-proteinogenic L-alpha-amino acid	EC 5.4.3.2 (lysine 2,3-aminomutase) inhibitor; metabolite; protein synthesis inhibitor	low
4-hydroxycyclophosphamide	nitrogen mustard; organochlorine compound; phosphorodiamide	alkylating agent; metabolite	low
alpha-glutamyltryptophan	dipeptide	angiogenesis modulating agent; antineoplastic agent; immunomodulator; metabolite	low
malabaricone c	butanone	metabolite	low
loliolide	benzofurans	metabolite	low
tuberostemonine	alkaloid	metabolite	low
pyrrole-3-carboxylic acid	pyrrolecarboxylic acid	metabolite; Penicillium metabolite	low
histidylglycine	dipeptide	metabolite	low
histidinoalanine	dipeptide zwitterion; dipeptide	metabolite	low
cinchonidine	(8xi)-cinchonan-9-ol; cinchona alkaloid	metabolite	low
quillaic acid	aldehyde; hydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory agent; metabolite	low
p-methoxy-n-methylphenethylamine	aromatic ether; secondary amino compound	metabolite	low
ecgonine methyl ester	methyl ester; tertiary amino compound; tropane alkaloid	analgesic; central nervous system depressant; metabolite; mouse metabolite; opioid analgesic; peripheral nervous system drug	low
n-acetylcytidine	acetamides; cytidines; secondary carboxamide	metabolite	low
4-hydroxydebrisoquin	carboxamidine; isoquinolines; secondary alcohol	metabolite	low
hypotaurine	aminosulfinic acid; zwitterion	human metabolite; metabolite; mouse metabolite	low
hc toxin	homodetic cyclic peptide; tetrapeptide	antineoplastic agent; EC 3.5.1.98 (histone deacetylase) inhibitor; metabolite; phytotoxin	low
epicatechin gallate	catechin; gallate ester; polyphenol	EC 3.2.1.1 (alpha-amylase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; metabolite	low
versiconal hemiacetal acetate	acetate ester; anthrafuran; lactol; palmitoyl amino acid; polyphenol	metabolite	low
selenodiglutathione	glutathione derivative; thioselenide	Escherichia coli metabolite; metabolite	low
coprine	cyclopropanes; dicarboxylic acid monoamide; L-glutamine derivative; non-proteinogenic L-alpha-amino acid	EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; metabolite; mycotoxin	low
aristolochic acid ii	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin	low
exp3174	biphenylyltetrazole; imidazoles; organochlorine compound	metabolite	low
ribonolactone	butan-4-olide; ribonolactone	metabolite	low
sulfamethoxazole hydroxylamine	isoxazoles; sulfonamide	allergen; metabolite	low
androsterone glucuronide	beta-D-glucosiduronic acid; steroid glucosiduronic acid	human metabolite; metabolite; mouse metabolite	low
tephrosin	aromatic ether; cyclic ketone; organic heteropentacyclic compound; rotenones	antineoplastic agent; metabolite; pesticide	low
sapintoxin d	phorbol ester; tertiary alpha-hydroxy ketone	fluorescent probe; metabolite	low
amarogentin	monosaccharide derivative; secoiridoid glycoside	EC 5.99.1.2 (DNA topoisomerase) inhibitor; metabolite	low
taraxasterol	pentacyclic triterpenoid; secondary alcohol	anti-inflammatory agent; metabolite	low
asiatic acid	monocarboxylic acid; pentacyclic triterpenoid; triol	angiogenesis modulating agent; metabolite	low
flavoglaucin	hydroquinones	metabolite	low
1-(6-hydroxy-2-isopropenyl-1-benzofuran-5-yl)-1-ethanone	benzofurans	metabolite	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
maculosin	dipeptide; homodetic cyclic peptide; phenols; pyrrolopyrazine	metabolite	low
n(4)-methylcytosine	aminopyrimidine; methylcytosine; pyrimidone	metabolite	low
n-acetylputrescine	N-monoacetylalkane-alpha,omega-diamine; N-substituted putrescine	metabolite; mouse metabolite	low
4'-demethylpodophyllotoxin	furonaphthodioxole; organic heterotetracyclic compound; phenols	metabolite	low
lysicamine	alkaloid antibiotic; oxoaporphine alkaloid	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
procyanidin b2	biflavonoid; hydroxyflavan; polyphenol; proanthocyanidin	antioxidant; metabolite	low
aromadedrin	4'-hydroxyflavanones; dihydroflavonols; secondary alpha-hydroxy ketone; tetrahydroxyflavanone	metabolite	low
3-methylthymine	methylthymine; pyrimidone	metabolite	low
tyrosyl-glycyl-glycine	tripeptide zwitterion; tripeptide	metabolite	low
cyclic adp-ribose	cyclic purine nucleotide; nucleotide-sugar	metabolite; ryanodine receptor agonist	low
glycylglutamine	dipeptide zwitterion; dipeptide	metabolite; protective agent	low
alanylglutamine	dipeptide zwitterion; dipeptide	metabolite	low
naadp	nicotinic acid dinucleotide	calcium channel agonist; metabolite; signalling molecule	low
procyanidin b5	biflavonoid; hydroxyflavan; polyphenol; proanthocyanidin	metabolite	low
proanthocyanidin a2	hydroxyflavan; proanthocyanidin	angiogenesis modulating agent; anti-HIV agent; antioxidant; metabolite	low
dihydrosanguinarine	benzophenanthridine alkaloid	antifungal agent; metabolite	low
tetrahydrocurcumin	beta-diketone; diarylheptanoid; polyphenol	metabolite	low
eriodictyol 7-glucuronide	3'-hydroxyflavonoid; beta-D-glucosiduronic acid	EC 1.1.1.21 (aldehyde reductase) inhibitor; metabolite	low
beta-lipotropin, gln(9)-	catechols; crown compound; macrocyclic lactone	bacterial metabolite; metabolite	low
4-nitrososulfamethoxazole	isoxazoles; nitroso compound; sulfonamide	allergen; metabolite	low
protosappanin a	catechols	metabolite	low
3,3'-neotrehalosadiamine	amino disaccharide; glycosyl glycoside derivative	antimicrobial agent; metabolite	low
salvinorin a	organic heterotricyclic compound; organooxygen compound	metabolite; oneirogen	low
cyanidin	5-hydroxyanthocyanidin	antioxidant; metabolite; neuroprotective agent	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
marsupsin	1-benzofurans; aromatic ether; polyphenol	antilipemic drug; hypoglycemic agent; metabolite	low
6,6'-bieckol	aromatic ether; oxacycle; phlorotannin	anti-HIV-1 agent; metabolite; radical scavenger	low
3-methylcytosine	aminopyrimidine; methylcytosine; pyrimidone	metabolite	low
eckol	phlorotannin	antioxidant; metabolite	low
procyanidin b3	biflavonoid; hydroxyflavan; polyphenol; proanthocyanidin	anti-inflammatory agent; antioxidant; EC 2.3.1.48 (histone acetyltransferase) inhibitor; metabolite	low
aclacinomycin	aminoglycoside; anthracycline; deoxy hexoside; methyl ester; monosaccharide derivative; phenols; polyketide; tertiary alcohol; tetracenequinones; zwitterion	antimicrobial agent; antineoplastic agent; metabolite	low
phenylalanylarginine	dipeptide	metabolite	low
prolylarginine	dipeptide	metabolite	low
5-methoxytryptophan	L-alpha-amino acid zwitterion; L-tryptophan derivative	metabolite	low
phenylalanylglutamate	dipeptide	metabolite	low
aspartylglycine	dipeptide	metabolite	low
aspartylglutamate	dipeptide	metabolite	low
5-hydroxypipecolic acid	piperidinemonocarboxylic acid	metabolite	low
prolyl-tyrosine	dipeptide	metabolite	low
histidylproline	dipeptide zwitterion; dipeptide	metabolite	low
phenylalanyl-glycyl-glycine	tripeptide	metabolite	low
leucylarginine	dipeptide	metabolite	low
pendolmycin	indoles	metabolite	low
atractylenolide iii	naphthofuran	metabolite	low
malvidin	5-hydroxyanthocyanidin	biological pigment; metabolite	low
5-hydroxytryptoline	beta-carbolines	metabolite	low
perlolyrine	organic molecular entity	metabolite	low
endocrocin	monocarboxylic acid; phenols; trihydroxyanthraquinone	metabolite	low
sulochrin	benzophenones; carboxylic ester; phenols	metabolite	low
i-677	L-serine derivative; non-proteinogenic L-alpha-amino acid	antimetabolite; antimicrobial agent; antineoplastic agent; metabolite	low
isohomovanillic acid	aromatic ether; phenols; phenylacetic acids	metabolite	low
4-amino-2-methoxypyrimidine	aminopyrimidine; aromatic ether; methylcytosine	metabolite	low
asimilobine	aporphine alkaloid	metabolite	low
aristolochic acid D	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; nephrotoxin; toxin	low
leukodopachrome	hydroxy monocarboxylic acid; indoles	metabolite	low
ampelopsin	dihydromyricetin; secondary alpha-hydroxy ketone	antineoplastic agent; antioxidant; metabolite	low
pinusolide	diterpene lactone	metabolite	low
2,4,5-trihydroxypentanoic acid gamma-lactone	ribonolactone	metabolite	low
hydroxysitosterol	3beta-hydroxy-Delta(5)-steroid; 7alpha-hydroxy steroid	metabolite; plant metabolite	low
jolkinolide a	diterpene lactone	metabolite	low
jolkinolide b	diterpene lactone	metabolite	low
1-o-hexadecyl-2-lyso-glycero-3-phosphorylcholine	1-alkyl-sn-glycero-3-phosphocholine; lysophosphatidylcholine O-16:0	metabolite	low
isovitexin	C-glycosyl compound; trihydroxyflavone	EC 3.2.1.20 (alpha-glucosidase) inhibitor; metabolite	low
dopamine quinone	1,2-benzoquinones; primary amino compound	metabolite	low
platycodin d	triterpenoid saponin	metabolite	low
frenolicin b	benzoisochromanequinone; p-quinones	metabolite	low
4-oxopentanal	ketoaldehyde	metabolite	low
my 12-62c	monohydroxyquinoline; quinolone	antibacterial agent; iron chelator; metabolite; signalling molecule	low
3,4-dihydroxyphenylpyruvic acid	2-oxo monocarboxylic acid	metabolite	low
proximadiol	eudesmane sesquiterpenoid	metabolite	low
aristolochic acid c	aristolochic acids; aromatic ether; C-nitro compound; cyclic acetal; monocarboxylic acid; organic heterotetracyclic compound	carcinogenic agent; metabolite; mutagen; nephrotoxin; toxin	low
phenylacetyl-coenzyme a	acyl-CoA	Escherichia coli metabolite; metabolite; mouse metabolite	low
taxusin	acetate ester; carbotricyclic compound; taxane diterpenoid	metabolite	low
confertin	cyclic ketone; gamma-lactone; organic heterotricyclic compound; pseudoguaianolide	anti-inflammatory agent; metabolite; plant metabolite	low
beta-methylcrotonylglycine	N-acylglycine	metabolite	low
tracheloside	glycoside; lignan	metabolite	low
maytenonic acid	triterpenoid	metabolite	low
procyanidin C1	hydroxyflavan; polyphenol; proanthocyanidin	anti-inflammatory agent; antioxidant; EC 1.17.3.2 (xanthine oxidase) inhibitor; EC 3.2.1.20 (alpha-glucosidase) inhibitor; lipoxygenase inhibitor; metabolite	low
3-methyleneindolenine	indoles	metabolite	low
isopulegol	p-menthane monoterpenoid	metabolite	low
kadsurin	tannin	metabolite	low
lysylproline	dipeptide	metabolite	low
5-o-methylembelin	enol ether; monohydroxy-1,4-benzoquinones	antileishmanial agent; antineoplastic agent; hepatitis C protease inhibitor; metabolite	low
dihydrodaidzein	hydroxyisoflavanone	metabolite	low
4'-o-methylepigallocatechin	catechin	metabolite	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
limonin	epoxide; furans; hexacyclic triterpenoid; lactone; limonoid; organic heterohexacyclic compound	inhibitor; metabolite; volatile oil component	low
dichamanetin	diarylheptanoid	metabolite	low
brevianamide f	dipeptide; indoles; pyrrolopyrazine	metabolite	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
4-sulfocatechol	dihydroxybenzenesulfonic acid	metabolite	low
histidylleucine	dipeptide zwitterion; dipeptide	metabolite	low
7-methoxyheptaphylline	carbazoles	metabolite	low
phenylalanylserine	dipeptide	metabolite	low
phellamurin	4'-hydroxyflavanones; beta-D-glucoside; dihydroflavonols; flavanone glycoside; monosaccharide derivative; trihydroxyflavanone	metabolite	low
prolylglutamic acid	dipeptide	metabolite	low
nantenine	oxoaporphine alkaloid	metabolite	low
hydrastine	isoquinolines	metabolite	low
butyrylcarnitine	O-butanoylcarnitine; saturated fatty acyl-L-carnitine	metabolite	low
2-hydroxyestradiol	17beta-hydroxy steroid; 2-hydroxy steroid	carcinogenic agent; human metabolite; metabolite; mouse metabolite; prodrug	low
aromaticin	cyclic ketone; gamma-lactone; organic heterotricyclic compound; sesquiterpene lactone	anti-inflammatory agent; metabolite; plant metabolite	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
n-methylcorydaldine	quinolone	metabolite	low
2-amino-3,3-dimethylbutanoic acid	non-proteinogenic alpha-amino acid	metabolite	low
pentabromopseudilin	pyrroles	metabolite	low
rocaglamide	monocarboxylic acid amide; monomethoxybenzene; organic heterotricyclic compound	antileishmanial agent; antineoplastic agent; metabolite	low
dentatin	coumarins	metabolite	low
acronine	acridone derivatives; alkaloid	antineoplastic agent; metabolite	low
enmein	delta-lactone	metabolite	low
5-aminonicotinic acid	aminonicotinic acid; aminopyridine; aromatic amine	metabolite	low
pomolic acid	triterpenoid	metabolite	low
aglafoline	methyl ester; organic heterotricyclic compound	metabolite; platelet aggregation inhibitor	low
isomaltose	glycosylglucose	human metabolite; metabolite; mouse metabolite	low
deoxyglucose	2-deoxy-D-glucose	metabolite	low
vestitone	(3R)-2'-hydroxyisoflavanones; hydroxyisoflavanone; methoxyisoflavanone	antibacterial agent; metabolite	low
pantetheine	pantetheines; thiol	human metabolite; metabolite; mouse metabolite	low
salicin	aromatic primary alcohol; aryl beta-D-glucoside; benzyl alcohols	antipyretic; EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; metabolite; non-narcotic analgesic; non-steroidal anti-inflammatory drug; prodrug	low
taxifolin	taxifolin	metabolite	low
n-formylmethionine	L-methionine derivative; N-formyl amino acid; proteinogenic amino acid	metabolite	low
fucose	deoxygalactose	metabolite	low
saponarin	C-glycosyl compound; dihydroxyflavone; glycosyloxyflavone; monosaccharide derivative	metabolite	low
hippeastrine	delta-lactone; indole alkaloid; organic heteropentacyclic compound; secondary alcohol	antineoplastic agent; metabolite	low
cyanidin 3-o-beta-d-glucopyranoside	anthocyanin cation; beta-D-glucoside; monosaccharide derivative	metabolite	low
silychristin	1-benzofurans; aromatic ether; flavonolignan; polyphenol; secondary alpha-hydroxy ketone	lipoxygenase inhibitor; metabolite; prostaglandin antagonist; radical scavenger	low
peonidin	5-hydroxyanthocyanidin	antineoplastic agent; antioxidant; apoptosis inducer; metabolite	low
convallatoxin	14beta-hydroxy steroid; 19-oxo steroid; 5beta-hydroxy steroid; alpha-L-rhamnoside; steroid aldehyde; steroid lactone	metabolite; vasodilator agent	low
furostanol i	beta-D-glucoside; cyclic hemiketal; pentacyclic triterpenoid; steroid saponin; trisaccharide derivative	metabolite	low
decursinol	cyclic ether; delta-lactone; organic heterotricyclic compound; secondary alcohol	analgesic; antineoplastic agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite	low
abyssinone v	4'-hydroxyflavanones; phenols; trihydroxyflavanone	metabolite	low
davidigenin	dihydrochalcones; polyphenol	anti-allergic agent; anti-asthmatic agent; antioxidant; metabolite	low
farrerol	organic molecular entity	metabolite	low
naringin	(2S)-flavan-4-one; 4'-hydroxyflavanones; dihydroxyflavanone; disaccharide derivative; neohesperidoside	anti-inflammatory agent; antineoplastic agent; metabolite	low
isonaringin	(2S)-flavan-4-one; 4'-hydroxyflavanones; dihydroxyflavanone; disaccharide derivative; rutinoside	anti-inflammatory agent; antioxidant; metabolite	low
cleomiscosin a	aromatic ether; delta-lactone; organic heterotricyclic compound; phenols; primary alcohol	anti-inflammatory agent; metabolite	low
vicenin ii	C-glycosyl compound; trihydroxyflavone	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
alpha bitter acid	aromatic ketone; cyclic ketone; diketone; tertiary alpha-hydroxy ketone; triol	antibacterial drug; antioxidant; cyclooxygenase 2 inhibitor; metabolite	low
acanthoside b	beta-D-glucoside	metabolite	low
chlorpromazine n-oxide	organochlorine compound; phenothiazines; tertiary amine oxide	metabolite	low
3-hydroxyaspartic acid, (threo-l)-isomer	3-hydroxy-L-aspartic acid	metabolite	low
cyclo(l-phe-l-pro)	organic molecular entity	metabolite	low
pyochelin	monocarboxylic acid; phenols; thiazolidines	metabolite; siderophore	low
surfactin c	cyclodepsipeptide; lipopeptide antibiotic; macrocyclic lactone	antibacterial agent; antifungal agent; antineoplastic agent; antiviral agent; metabolite; platelet aggregation inhibitor; surfactant	low
petunidin-3-glucoside	anthocyanin cation; aromatic ether; beta-D-glucoside	antioxidant; metabolite	low
malvidin-3-glucoside	anthocyanin cation; aromatic ether; beta-D-glucoside	metabolite	low
dioncophylline a	biaryl; isoquinoline alkaloid; isoquinolines; methoxynaphthalene; methylnaphthalenes; naphthalenes	antifungal agent; antimalarial; metabolite; molluscicide	low
dioncophylline c	aromatic ether; biaryl; isoquinoline alkaloid; isoquinolines; methoxynaphthalene; methylnaphthalenes; naphthols	antimalarial; antiplasmodial drug; metabolite	low
latrunculin a	cyclic hemiketal; macrolide; oxabicycloalkane; thiazolidinone	actin polymerisation inhibitor; metabolite; toxin	low
aglucovancomycin b	cyclic ether; heterodetic cyclic peptide; peptide antibiotic; peptide zwitterion; polyphenol	metabolite	low
(S)-ATPA	isoxazoles; non-proteinogenic L-alpha-amino acid	metabolite	low
epothilone a	epothilone; epoxide	antineoplastic agent; metabolite; microtubule-stabilising agent; tubulin modulator	low
alitretinoin	retinoic acid	antineoplastic agent; keratolytic drug; metabolite; retinoid X receptor agonist	low
isoleucylvaline	dipeptide	metabolite	low
afimoxifene	phenols; tertiary amino compound	antineoplastic agent; estrogen receptor antagonist; metabolite	low
3-hydroxyhippuric acid	N-acylglycine; phenols	metabolite	low
12-deoxyphorbol 13-acetate	phorbol ester	metabolite	low
conidendrin	lignan	metabolite	low
bevirimat	dicarboxylic acid monoester; monocarboxylic acid; pentacyclic triterpenoid	HIV-1 maturation inhibitor; 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
16beta,17-dihydroxy-ent-kaurane-19-oic acid	bridged compound; diol; ent-kaurane diterpenoid; hydroxy monocarboxylic acid; primary alcohol; tertiary alcohol	anti-HIV agent; metabolite	low
glycyrin	aromatic ether; coumarins; hydroxyisoflavans	antibacterial agent; metabolite; plant metabolite	low
reynosin	organic heterotricyclic compound; sesquiterpene lactone	metabolite	low
moronic acid	pentacyclic triterpenoid	anti-HIV agent; anti-HSV-1 agent; metabolite	low
maltitol	alpha-D-glucoside; glycosyl alditol	laxative; metabolite; sweetening agent	low
Phe-Tyr	dipeptide	metabolite	low
2-acetyl-1-pyrroline	acylimine; methyl ketone; pyrroline	flavouring agent; Maillard reaction product; metabolite	low
methyl indole-3-carboxylate	indoles; methyl ester	metabolite	low
camalexin	1,3-thiazoles; indole phytoalexin	metabolite	low
komaroviquinone	bridged compound; lactol; p-quinones; tetracyclic diterpenoid	metabolite; trypanocidal drug	low
2-hydroxycinnamic acid	2-coumaric acid; phenols	antioxidant; metabolite	low
16-epivincamine	alkaloid	metabolite	low
diethyl fumarate	diester	metabolite	low
isoliquiritigenin	chalcones	antineoplastic agent; biological pigment; EC 1.14.18.1 (tyrosinase) inhibitor; GABA modulator; geroprotector; metabolite; NMDA receptor antagonist	low
1-acetyl-beta-carboline	harmala alkaloid	metabolite	low
propolin c	4'-hydroxyflavanones; tetrahydroxyflavanone	metabolite; radical scavenger	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
butylidenephthalide	2-benzofurans; gamma-lactone	EC 3.2.1.20 (alpha-glucosidase) inhibitor; hypoglycemic agent; metabolite	low
malonyl coenzyme a	malonyl-CoAs	EC 2.3.1.21 (carnitine O-palmitoyltransferase) inhibitor; Escherichia coli metabolite; metabolite; mouse metabolite	low
imidazol-1-ylacetic acid	imidazolyl carboxylic acid	metabolite	low
captax	aryl thiol; benzothiazoles	carcinogenic agent; metabolite	low
n-acetyltryptophan	L-tryptophan derivative; N-acetyl-L-amino acid	metabolite	low
cinnamoylglycine	N-acylglycine	metabolite	low
n-benzoylalanine	N-acyl-L-alanine; N-benzoylalanine	metabolite	low
isoferulic acid	ferulic acids	antioxidant; biomarker; metabolite	low
oxypeucadanin, (r)-(+)-isomer	furanocoumarin	metabolite	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
thiouracil	nucleobase analogue; thiocarbonyl compound	antithyroid drug; metabolite	low
allylthiourea	thioureas	metabolite	low
n-glycylalanine	dipeptide	metabolite	low
caryophyllene oxide	epoxide	metabolite	low
fumonisin b1	diester; fumonisin; primary amino compound; triol	carcinogenic agent; metabolite	low
olivetolic acid	benzoic acids; monocarboxylic acid; polyketide; resorcinols	metabolite	low
hirsutine, (16e,20beta)-isomer	alkaloid	metabolite	low
Ganodermanontriol	triterpenoid	metabolite	low
dieckol	aromatic ether; oxacycle; phlorotannin	anticoagulant; EC 3.2.1.20 (alpha-glucosidase) inhibitor; hepatoprotective agent; metabolite; radical scavenger	low
glycylproline	dipeptide zwitterion; dipeptide	metabolite	low
tamoxifen n-oxide	aromatic ether; tertiary amine oxide	anti-estrogen; metabolite	low
7-deacetylgedunin	cyclic terpene ketone; delta-lactone; enone; epoxide; furans; limonoid; pentacyclic triterpenoid	anti-inflammatory agent; antimalarial; metabolite; plant metabolite	low
galactose-6-phosphate	D-galactose 6-phosphate	metabolite	low
nicotine n-glucuronide	iminium betaine; N-glycosylpyridine	metabolite	low
isorhyncophylline	indolizines	metabolite	low
cysteinylproline	dipeptide	metabolite	low
glycyllysine	dipeptide	metabolite	low
methionyltryptophan	dipeptide	metabolite	low
ascorbigen	indolyl carbohydrate	metabolite	low
pimeloyl-coenzyme a	omega-carboxyacyl-CoA	metabolite	low
1-salicylate glucuronide	benzoic acids; beta-D-glucosiduronic acid	metabolite	low
isoschaftoside	C-glycosyl compound; trihydroxyflavone	metabolite	low
croomine	alkaloid	metabolite	low
3-hydroxyflavanone	3'-hydroxyflavanones; monohydroxyflavanone	metabolite	low
ungeremine	organic molecular entity	metabolite	low
seryl-proline	dipeptide	metabolite	low
4-hydroxy-5-methyl-3(2h)-furanone	cyclic ketone; enol; furans	metabolite	low
annomontine	alkaloid; aminopyrimidine; beta-carbolines	antiparasitic agent; metabolite	low
8-hydroxymanzamine a	alkaloid; beta-carbolines; isoquinolines	anti-HSV-2 agent; EC 2.7.11.26 (tau-protein kinase) inhibitor; metabolite	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
calceolarioside b	hydroxycinnamic acid	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 3-o-glucuronide	beta-D-glucosiduronic acid; quercetin O-glycoside	antidepressant; antioxidant; metabolite	low
australifungin	carbobicyclic compound; enol; enone; secondary alcohol	antifungal agent; EC 2.3.1.24 (sphingosine N-acyltransferase) inhibitor; HIV-1 integrase inhibitor; metabolite	low
catechin gallate	flavans; gallate ester; polyphenol	metabolite	low
sterigmatocystin	sterigmatocystins	metabolite	low
3,7-dimethoxy-5,3',4'-trihydroxyflavone	dimethoxyflavone; trihydroxyflavone	EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor; metabolite	low
apigenin	trihydroxyflavone	antineoplastic agent; metabolite	low
7,3'-dihydroxy-4'-methoxyisoflavone	4'-methoxyisoflavones; 7-hydroxyisoflavones	antioxidant; metabolite	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
vomifoliol	(6S)-vomifoliol	metabolite; phytotoxin	low
feruloyltyramine	tyramines	metabolite	low
luteolin-7-glucuronide	glycosyloxyflavone; luteolin O-glucuronoside; monosaccharide derivative; trihydroxyflavone	metabolite	low
chrysoeriol	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; antioxidant; metabolite	low
quercetin 3-o-methyl ether	monomethoxyflavone; tetrahydroxyflavone	antimicrobial agent; metabolite	low
dexmedetomidine	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; metabolite	low
apigetrin	beta-D-glucoside; dihydroxyflavone; glycosyloxyflavone; monosaccharide derivative	antibacterial agent; metabolite; non-steroidal anti-inflammatory drug	low
rutin	disaccharide derivative; quercetin O-glucoside; rutinoside; tetrahydroxyflavone	antioxidant; metabolite	low
6-ketoprostaglandin e1	prostaglandins E	metabolite; platelet aggregation inhibitor	low
lipoxin a4	hydroxy polyunsaturated fatty acid; lipoxin; long-chain fatty acid	human metabolite; metabolite	low
harmine	harmala alkaloid	anti-HIV agent; EC 1.4.3.4 (monoamine oxidase) inhibitor; metabolite	low
naringenin chalcone	chalcones; polyphenol	anti-allergic agent; anti-inflammatory agent; metabolite	low
cornexistin	cyclic dicarboxylic anhydride; organic heterobicyclic compound; secondary alpha-hydroxy ketone	herbicide; metabolite	low
isobavachalcone	chalcones; polyphenol	antibacterial agent; metabolite; platelet aggregation inhibitor	low
daphnoretin	aromatic ether; hydroxycoumarin	antineoplastic agent; antiviral agent; metabolite	low
Rhynchophylline	indolizines	metabolite	low
esculin	beta-D-glucoside; hydroxycoumarin	antioxidant; metabolite	low
mammeisin	neoflavonoid	metabolite	low
ostruthin	terpene lactone	metabolite	low
costunolide	germacranolide; heterobicyclic compound	anthelminthic drug; antiinfective agent; antineoplastic agent; antiparasitic agent; antiviral drug; metabolite	low
caryophyllene	beta-caryophyllene	fragrance; insect attractant; metabolite; non-steroidal anti-inflammatory drug	low
phaseic acid	alpha,beta-unsaturated monocarboxylic acid; apo carotenoid sesquiterpenoid	metabolite	low
agathisflavone	biaryl; biflavonoid; hydroxyflavone	antineoplastic agent; antiviral agent; hepatoprotective agent; metabolite	low
cupressuflavone	biflavonoid; hydroxyflavone; ring assembly	EC 3.4.21.37 (leukocyte elastase) inhibitor; metabolite; radical scavenger	low
fisetin	3'-hydroxyflavonoid; 7-hydroxyflavonol; tetrahydroxyflavone	anti-inflammatory agent; antioxidant; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; metabolite; plant metabolite	low
genkwanin	dihydroxyflavone; monomethoxyflavone	metabolite	low
bellidifolin	polyphenol; xanthones	EC 3.1.1.7 (acetylcholinesterase) inhibitor; hypoglycemic agent; metabolite	low
demethylbellidifolin	tetrol; xanthones	antioxidant; EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite; mutagen; radical scavenger	low
hinokiflavone	aromatic ether; biflavonoid; hydroxyflavone	antineoplastic agent; metabolite; neuroprotective agent	low
euxanthone	phenols; xanthones	metabolite; plant metabolite	low
3-methylquercetin	7-hydroxyflavonol; monomethoxyflavone; tetrahydroxyflavone	anticoagulant; EC 1.14.18.1 (tyrosinase) inhibitor; metabolite	low
norswertianolin	beta-D-glucoside; xanthones	EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite	low
swerchirin	aromatic ether; phenols; xanthones	hypoglycemic agent; metabolite	low
isoscutellarein	tetrahydroxyflavone	metabolite	low
kaempferide	7-hydroxyflavonol; monomethoxyflavone; trihydroxyflavone	antihypertensive agent; 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
norwogonin	trihydroxyflavone	antioxidant; metabolite	low
orientin	3'-hydroxyflavonoid; C-glycosyl compound; tetrahydroxyflavone	antioxidant; metabolite	low
patuletin	flavonols; monomethoxyflavone; pentahydroxyflavone	analgesic; antioxidant; EC 1.1.1.21 (aldehyde reductase) inhibitor; lipoxygenase inhibitor; metabolite	low
rhamnetin	monomethoxyflavone; tetrahydroxyflavone	anti-inflammatory agent; antioxidant; metabolite	low
robustaflavone	biflavonoid; hydroxyflavone; ring assembly	anti-HBV agent; antineoplastic agent; antioxidant; metabolite	low
scutellarein	tetrahydroxyflavone	metabolite	low
tamarixetin	7-hydroxyflavonol; monomethoxyflavone; tetrahydroxyflavone	antioxidant; metabolite	low
tricetin	pentahydroxyflavone	antineoplastic agent; metabolite	low
tricin	3'-methoxyflavones; dimethoxyflavone; trihydroxyflavone	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; metabolite	low
astringin	beta-D-glucoside; monosaccharide derivative; polyphenol; stilbenoid	antineoplastic agent; antioxidant; metabolite	low
polydatin	beta-D-glucoside; monosaccharide derivative; polyphenol; stilbenoid	anti-arrhythmia drug; antioxidant; geroprotector; hepatoprotective agent; metabolite; nephroprotective agent; potassium channel modulator	low
epsilon-viniferin	1-benzofurans; polyphenol; stilbenoid	metabolite	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
licoisoflavone a	7-hydroxyisoflavones	metabolite	low
prunetin	7-methoxyisoflavones; hydroxyisoflavone	anti-inflammatory agent; EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor; metabolite	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
syringetin	3',5'-dimethoxyflavone; 3'-methoxyflavones; 7-hydroxyflavonol; dimethoxyflavone; tetrahydroxyflavone	metabolite; platelet aggregation inhibitor	low
10-deoxymethynolide	macrolide	metabolite	low
4',7-dihydroxyflavone	dihydroxyflavone	metabolite	low
rhoifolin	dihydroxyflavone; glycosyloxyflavone; neohesperidoside	metabolite	low
veronicastroside	disaccharide derivative; glycosyloxyflavone; neohesperidoside; trihydroxyflavone	antibacterial agent; metabolite	low
quercimeritrin	beta-D-glucoside; flavonols; monosaccharide derivative; quercetin O-glucoside; tetrahydroxyflavone	antioxidant; metabolite	low
josamycin	acetate ester; aldehyde; disaccharide derivative; glycoside; macrolide antibiotic; tertiary alcohol; tertiary amino compound	antibacterial drug; metabolite	low
n,n-dimethylsphingenine	aminodiol; sphingoid; tertiary amino compound	EC 2.7.1.91 (sphingosine kinase) inhibitor; metabolite	low
4-hydroxyestradiol	4-hydroxy steroid	metabolite	low
9-hydroxy-10,12-octadecadienoic acid	HODE; octadecadienoic acid	human metabolite; metabolite; mouse metabolite; plant metabolite	low
9-oxo-10,12-octadecadienoic acid	enone; oxooctadecadienoic acid	metabolite	low
13-oxo-9,11-octadecadienoic acid	13-oxo-9,11-octadecadienoic acid; oxo fatty acid	metabolite	low
13,14-dihydro-15-ketoprostaglandin d2	prostaglandins D	metabolite	low
15-keto-13,14-dihydroprostaglandin f2alpha	ketone; prostaglandins Falpha	metabolite	low
2,3-dinor-6-ketoprostaglandin f1alpha	4-oxo monocarboxylic acid; prostanoid; secondary alcohol	metabolite	low
ergosta-7,22-dien-3-ol, (3beta,5alpha,6alpha,22e)-isomer	3beta-sterol	anti-HSV-1 agent; antifungal agent; EC 3.2.1.18 (exo-alpha-sialidase) inhibitor; metabolite	low
calcifediol	D3 vitamins; diol; hydroxycalciol	bone density conservation agent; human metabolite; metabolite; mouse metabolite; nutraceutical	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
oleyl alcohol	fatty alcohol 18:1; long-chain primary fatty alcohol	metabolite; nonionic surfactant	low
fortimicin a	amino cyclitol glycoside; aminoglycoside antibiotic; diol; monocarboxylic acid amide; primary amino compound	antibacterial agent; metabolite	low
3',4',7-trihydroxyisoflavone	7-hydroxyisoflavones	antineoplastic agent; EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor; metabolite	low
6,7,4'-trihydroxyisoflavone	7-hydroxyisoflavones	anti-inflammatory agent; antimutagen; EC 1.14.18.1 (tyrosinase) inhibitor; metabolite; PPARalpha agonist; PPARgamma agonist	low
15-deoxy-delta(12,14)-prostaglandin j2	prostaglandins J	electrophilic reagent; insulin-sensitizing drug; metabolite	low
cytochalasin b	cytochalasin; lactam; lactone; organic heterotricyclic compound	actin polymerisation inhibitor; metabolite; mycotoxin; platelet aggregation inhibitor	low
ciguatoxins	ciguatoxin	metabolite	low
12-hydroxy-5,8,10-heptadecatrienoic acid	hydroxy polyunsaturated fatty acid; long-chain fatty acid; trienoic fatty acid	metabolite	low
bisdemethoxycurcumin	beta-diketone; diarylheptanoid; enone; polyphenol	EC 3.2.1.1 (alpha-amylase) inhibitor; metabolite	low
clausine e	carbazoles	metabolite	low
ethyl caffeate	alkyl caffeate ester; ethyl ester; hydroxycinnamic acid	anti-inflammatory agent; antineoplastic agent; metabolite	low
heptaphylline	carbazoles	metabolite	low
pellitorine	fatty amide	metabolite	low
andrographolide	carbobicyclic compound; gamma-lactone; labdane diterpenoid; primary alcohol; secondary alcohol	anti-HIV agent; anti-inflammatory drug; antineoplastic agent; metabolite	low
isorhamnetin-3-o-galactoside	beta-D-galactoside; glycosyloxyflavone; monomethoxyflavone; monosaccharide derivative; trihydroxyflavone	metabolite	low
isorhamnetin 3-o-glucoside	beta-D-glucoside; glycosyloxyflavone; monomethoxyflavone; monosaccharide derivative; trihydroxyflavone	metabolite	low
kaempferol-3-o-rutinoside	disaccharide derivative; kaempferol O-glucoside; rutinoside; trihydroxyflavone	metabolite; plant metabolite; radical scavenger	low
ligustilide	butenolide	metabolite	low
7,4'-dihydroxy-3'-methoxyisoflavone	7-hydroxyisoflavones; methoxyisoflavone	antiplasmodial drug; metabolite	low
sappanchalcone	catechols; chalcones; monomethoxybenzene	anti-allergic agent; anti-inflammatory agent; antioxidant; metabolite	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
nostocarboline	alkaloid; beta-carbolines; organic cation; organochlorine compound	antimalarial; EC 3.1.1.8 (cholinesterase) inhibitor; metabolite	low
ergosterol-5,8-peroxide	3beta-sterol; ergostanoid; organic peroxide; phytosterols	antimycobacterial drug; antineoplastic agent; metabolite; trypanocidal drug	low
3-(4-hydroxy-3-methoxyphenyl)-n-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-2-propenamide	hydroxycinnamic acid	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
alternariol	benzochromenone; phenols	EC 3.1.1.8 (cholinesterase) inhibitor; metabolite; mycotoxin	low
cis-3-hexenyl acetate	acetate ester; olefinic compound	metabolite	low
pipercallosidine	alkaloid; benzodioxoles; enamide; secondary carboxamide	apoptosis inducer; metabolite; plant metabolite	low
n-(4-hydroxy-beta-phenethyl)-4-hydroxycinnamide	hydroxycinnamic acid	metabolite	low
7-hydroxyisoflavone	7-hydroxyisoflavones	EC 1.14.14.14 (aromatase) inhibitor; metabolite	low
flazin	harmala alkaloid	metabolite	low
11-hydroxynoracronycine	acridines	metabolite	low
jaceosidin	dimethoxyflavone; trihydroxyflavone	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; metabolite	low
salutaridine	morphinane alkaloid	anti-HBV agent; metabolite	low
cytochalasin e	cytochalasan alkaloid	metabolite	low
artocarpin lectin	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; metabolite	low
fumarates	butenedioate; C4-dicarboxylate	human metabolite; metabolite; Saccharomyces cerevisiae metabolite	low
bleomycin	bleomycin	antineoplastic agent; metabolite	low
1,7-dihydroxy-4-methoxyxanthone	aromatic ether; phenols; xanthones	metabolite; plant metabolite	low
demethoxycurcumin	beta-diketone; diarylheptanoid; enone; polyphenol	anti-inflammatory agent; antineoplastic agent; metabolite	low
bergamottin	furanocoumarin	metabolite	low
alanyl-alanyl-alanine	tripeptide	metabolite	low
24-ethyl-4-cholesten-3-one	C29-steroid; steroid	metabolite	low
myricetin 3-o-glucuronide	monosaccharide derivative; myricetin O-glucuronide; pentahydroxyflavone	metabolite	low
phenylalanylalanine	dipeptide zwitterion; dipeptide	metabolite	low
alpinumisoflavone	isoflavanones	metabolite	low
alpha-aspartylalanine	dipeptide	metabolite	low
alanyltyrosine	dipeptide	metabolite	low
arglabin	epoxide; gamma-lactone; organic heterotetracyclic compound; sesquiterpene lactone	antineoplastic agent; metabolite	low
ap 10	diterpene lactone	metabolite	low
quercetin 7-rhamnoside	alpha-L-rhamnoside; flavonols; monosaccharide derivative; quercetin O-glycoside; tetrahydroxyflavone	metabolite	low
albonoursin	2,5-diketopiperazines	metabolite	low
oroidin	pyrroles; secondary carboxamide	metabolite	low
monorden	cyclic ketone; enone; epoxide; macrolide antibiotic; monochlorobenzenes; phenols	antifungal agent; metabolite; tyrosine kinase inhibitor	low
apratoxin a	1,3-thiazoles; apratoxin	antineoplastic agent; metabolite	low
(-)-catechin-3-O-gallate	flavans; gallate ester; polyphenol	metabolite	low
aspartyllysine	dipeptide	metabolite	low
arginyllysine	dipeptide	metabolite	low
hygromycin a	hydroxycinnamic acid	metabolite	low
latrunculin b	cyclic hemiketal; macrolide; oxabicycloalkane; thiazolidinone	actin polymerisation inhibitor; metabolite; toxin	low
falcarindiol	organic molecular entity	metabolite	low
dehydroergosterol	3beta-hydroxy-Delta(5)-steroid; 3beta-sterol; ergostanoid; phytosterols	biomarker; metabolite	low
n-oleoylglycine	fatty amide; N-acylglycine 18:1	metabolite	low
rhizoxin	1,3-oxazoles; epoxide; macrolide antibiotic	antimitotic; antineoplastic agent; metabolite	low
manoalide	butenolide; lactol; sesterterpenoid	EC 3.1.1.4 (phospholipase A2) inhibitor; EC 5.99.1.2 (DNA topoisomerase) inhibitor; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; metabolite	low
concanamycin a	carbamate ester; concanamycin	antifungal agent; EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor; metabolite	low
n(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid	enoate ester; methyl ester; monocarboxylic acid amide	metabolite	low
thunberginol f	catechols; gamma-lactone; isobenzofuranone	metabolite; plant metabolite	low
pyracrenic acid	triterpenoid	metabolite	low
eicosa-11,14-dienoic acid, (z,z)-isomer	icosadienoic acid	metabolite	low
yuanhuadine	diterpenoid	metabolite	low
tiglylglycine	N-acylglycine	metabolite	low
rhodiocyanoside a	aliphatic nitrile; beta-D-glucoside; cyanogenic glycoside; monosaccharide derivative	anti-allergic agent; metabolite	low
(2E,4E)-N-isobutyl-2,4-dodecadienamide	fatty amide	metabolite	low
mycothiazole	thiazoles	metabolite	low
13-oxo-9,11-octadecadienoic acid	13-oxo-9,11-octadecadienoic acid	metabolite; mouse metabolite	low
linderalactone	butenolide	metabolite	low
pros-methylimidazoleacetic acid	imidazolyl carboxylic acid	metabolite	low
cellobionic acid	carbohydrate acid; disaccharide	metabolite	low
pseudopteroxazole	tetralins	metabolite	low
sophoraflavanone a	(2S)-flavan-4-one; 4'-hydroxyflavanones; trihydroxyflavanone	antibacterial agent; antineoplastic agent; metabolite	low
panduratin a	diarylheptanoid	metabolite	low
stigmasterol 3-o-beta-d-glucopyranoside	beta-D-glucoside; monosaccharide derivative; phytosterols; steroid saponin	metabolite	low
17-hydroxyjolkinolide b	diterpene lactone	metabolite	low
sq-23377	cyclic ether; enol; polyunsaturated fatty acid; very long-chain fatty acid	calcium ionophore; metabolite	low
corosolic acid	triterpenoid	metabolite	low
cyclo(prolyl-valyl)	piperazinone	metabolite	low
phenylalanylglycine	dipeptide	metabolite	low
leucyl-phenylalanine	dipeptide	metabolite	low
glutamylalanine	dipeptide	metabolite	low
glutaminyl-glycine	dipeptide	metabolite	low
methionylglycine	dipeptide	metabolite	low
valylleucine	dipeptide	metabolite	low
phenylalanyl-valine	dipeptide	metabolite	low
cyclo(glycyltryptophyl)	indoles	metabolite	low
alanylglycine	dipeptide zwitterion; dipeptide	metabolite	low
valyltyrosine	dipeptide	metabolite	low
alpha-glutamyltryptophan	dipeptide	metabolite	low
lysylglutamic acid	dipeptide	metabolite	low
methionylglutamic acid	dipeptide	metabolite	low
seryl-histidine	dipeptide	metabolite	low
arginyl-glutamine	dipeptide	metabolite	low
phenylalanylproline	dipeptide	metabolite	low
lysylglycine	dipeptide	metabolite	low
glycylhistidine	dipeptide zwitterion; dipeptide	metabolite	low
kopsinine	indole alkaloid	metabolite	low
cyclo(leucyl-phenylalanyl)	2,5-diketopiperazines	metabolite	low
prolylisoleucine	dipeptide	metabolite	low
phenylalanyl-valine	dipeptide	metabolite	low
isoleucyl-tyrosine	dipeptide	metabolite	low
prolyl-serine	dipeptide	metabolite	low
grayanotoxin i	acetate ester; pentol; secondary alcohol; tertiary alcohol; tetracyclic diterpenoid	antihypertensive agent; metabolite; neuromuscular agent; phytotoxin	low
19-norandrosterone	17-oxo steroid	metabolite	low
s-allylcysteine	L-alpha-amino acid zwitterion; S-hydrocarbyl-L-cysteine	antineoplastic agent; metabolite	low
oleandrigenin	14beta-hydroxy steroid; 3beta-hydroxy steroid; steroid ester	EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; metabolite	low
valyl-prolyl-proline	tripeptide	metabolite	low
prolylvaline	dipeptide	metabolite	low
palbinone	16-oxo steroid	metabolite	low
pseurotin	azaspiro compound; lactam; oxaspiro compound	metabolite	low
gambogic acid	pyranoxanthones	metabolite	low
xenovulene a	cyclic ether; enone; organic heterotetracyclic compound; sesquiterpenoid	GABA antagonist; metabolite	low
fr 148083	aromatic ether; macrolide; phenols; secondary alcohol; secondary alpha-hydroxy ketone	antibacterial agent; antineoplastic agent; metabolite; NF-kappaB inhibitor	low
LL-Z1640-1	macrolide; resorcinols	metabolite	low
9-methoxycanthin-6-one	aromatic ether; indole alkaloid; organic heterotetracyclic compound	antineoplastic agent; antiplasmodial drug; metabolite	low
n-acetylcarnosine	dipeptide	metabolite	low
cholest-5-en-3-one	3-oxo-Delta(5)-steroid; cholestanoid	metabolite	low
kaempferol 3-O-beta-L-glucopyranoside	beta-L-glucoside; flavonols; kaempferol O-glucoside; monosaccharide derivative; trihydroxyflavone	metabolite	low
rubraxanthone	aromatic ether; polyphenol; xanthones	antibacterial agent; antineoplastic agent; metabolite	low
ubiquinol	polyprenylhydroquinone; ubiquinol	biomarker; metabolite	low
landomycin a	oligosaccharide	metabolite	low
ancistroealaine a	aromatic ether; biaryl; isoquinoline alkaloid; isoquinolines; methoxynaphthalene; methylnaphthalenes	antileishmanial agent; antiplasmodial drug; metabolite; trypanocidal drug	low
cerberin	acetate ester; cardenolide glycoside; monosaccharide derivative	antineoplastic agent; metabolite	low
actein	triterpenoid	metabolite	low
araloside a	triterpenoid saponin	metabolite	low
ageladine a	alkaloid; aromatic amine; imidazopyridine; organobromine compound; pyrroles	angiogenesis inhibitor; antineoplastic agent; matrix metalloproteinase inhibitor; metabolite	low
corynoxine b	indolizines	metabolite	low
kaempferol 7-o-glucoside	beta-D-glucoside; flavonols; kaempferol O-glucoside; monosaccharide derivative; trihydroxyflavone	metabolite; plant metabolite; radical scavenger	low
delphinidin 3-sambubioside	anthocyanidin 3-O-beta-D-sambubioside	apoptosis inducer; metabolite	low
nodosin	delta-lactone	metabolite	low
protylonolide	diol; enone; macrolide	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
nymphaeol c	4'-hydroxyflavanones; tetrahydroxyflavanone	metabolite; radical scavenger	low
thonningianin a	tannin	metabolite	low
cephalostatin i	oxo steroid	metabolite	low
papyriflavonol a	3'-hydroxyflavonoid; flavonols; pentahydroxyflavone	EC 1.14.18.1 (tyrosinase) inhibitor; EC 3.1.1.4 (phospholipase A2) inhibitor; metabolite	low
lactonamycin	gamma-lactone; organic heterohexacyclic compound; phenols; trideoxyhexose derivative	antibacterial agent; antimicrobial agent; metabolite	low
myrsinoic acid b	1-benzofurans; monocarboxylic acid	anti-inflammatory agent; EC 4.4.1.11 (methionine gamma-lyase) inhibitor; metabolite	low
betulone	triterpenoid	metabolite	low
eckstolonol	organic heteropentacyclic compound; oxacycle; phlorotannin	metabolite; radical scavenger	low
manassantin b	benzodioxoles; dimethoxybenzene; lignan; oxolanes; secondary alcohol	antineoplastic agent; metabolite	low
gitaloxin	cardenolide glycoside	metabolite	low
paeonilide	benzoate ester	metabolite	low
dihydroxanthohumol	aromatic ether; dihydrochalcones; polyphenol	EC 1.14.13.39 (nitric oxide synthase) inhibitor; metabolite	low
corynoxine	indolizines	metabolite	low
7-phloroeckol	aromatic ether; phlorotannin	antioxidant; EC 3.1.1.3 (triacylglycerol lipase) inhibitor; metabolite	low
(+)-lyoniresinol-3-alpha-O-beta-D-glucopyranoside	beta-D-glucoside; dimethoxybenzene; lignan; monosaccharide derivative; polyphenol; primary alcohol; tetralins	antibacterial agent; antifungal agent; metabolite	low
Sphaeropsidin C	tricyclic diterpenoid	metabolite	low
kelampayoside a	glycoside	metabolite	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
2,3-dihydro-3beta-methoxy withaferin A	27-hydroxy steroid; 4-hydroxy steroid; delta-lactone; epoxy steroid; ergostanoid; primary alcohol; secondary alcohol; withanolide	metabolite; plant 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
aerothionin	isoxazoles	metabolite	low
artemisic acid	carbobicyclic compound; monocarboxylic acid; octahydronaphthalenes; sesquiterpenoid	metabolite	low
26-deoxyactein	triterpenoid	metabolite	low
5-formylcytosine	aminopyrimidine; heteroarenecarbaldehyde; nucleobase analogue; pyrimidone	metabolite	low
migrastatin	ether; macrolide antibiotic; piperidones; secondary alcohol	antineoplastic agent; metabolite	low
Lyngbic acid	long-chain fatty acid	metabolite	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
bielschowskysin	acetate ester; cyclic acetal; diterpenoid; gamma-lactone; organic heterohexacyclic compound	antimalarial; antineoplastic agent; metabolite	low
procyanidin b1	biflavonoid; hydroxyflavan; polyphenol; proanthocyanidin	anti-inflammatory agent; EC 3.4.21.5 (thrombin) inhibitor; metabolite	low
cyclo(tyrosyl-tyrosyl)	cyclo(tyrosyl-tyrosyl)	metabolite	low
spiculoic acid a	carbobicyclic compound; cyclic ketone; oxo monocarboxylic acid; styrenes	antineoplastic agent; metabolite	low
myrocin a	tertiary alcohol	metabolite	low
3'-o-methylepicatechin	catechin	metabolite	low
episilvestrol	dioxanes; ether; methyl ester; organic heterotricyclic compound	antineoplastic agent; metabolite	low
protopanaxatriol	12beta-hydroxy steroid; 3beta-hydroxy-4,4-dimethylsteroid; 3beta-hydroxy steroid; 6alpha-hydroxy steroid; sapogenin; tetracyclic triterpenoid	metabolite	low
laurinterol	organobromine compound; phenols; sesquiterpenoid	antibacterial agent; apoptosis inducer; EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor; metabolite	low
Pseudopterosin G-J aglycone	diterpenoid	metabolite	low
ceratamine a	alkaloid; aromatic ether; cyclic ketone; organic heterobicyclic compound; organobromine compound; secondary amino compound; tertiary amine	antimitotic; metabolite	low
liphagal	aldehyde; cyclic ether; meroterpenoid; organic heterotetracyclic compound; polyphenol	EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor; metabolite	low
pulsatilla saponin d	triterpenoid	metabolite	low
diversonol	phenols; tertiary alcohol	antibacterial agent; metabolite	low
neotuberostemonine	alkaloid	metabolite	low
drymaritin	enol ether; enone; indole alkaloid; organic heterotetracyclic compound	anti-HIV agent; metabolite	low
lyoniresinol	dimethoxybenzene; lignan; polyphenol; primary alcohol; tetralins	antineoplastic agent; metabolite	low
silvestrol	dioxanes; ether; methyl ester; organic heterotricyclic compound	antineoplastic agent; metabolite	low
ginsenoside ro	triterpenoid saponin	metabolite	low
diosgenin glucoside	hexacyclic triterpenoid; monosaccharide derivative; spiroketal; sterol 3-beta-D-glucoside	metabolite	low
pyripyropene a	organic heterotetracyclic compound; sesquiterpenoid	acyl-CoA:cholesterol acyltransferase 2 inhibitor; metabolite	low
3-epioleanolic acid	triterpenoid	metabolite	low
leucylproline	dipeptide zwitterion; dipeptide	metabolite	low
R-(-)-actinodaphnine	aporphine alkaloid	metabolite	low
cytotrienin a	cyclopropanecarboxylate ester; ether; hydroquinones; lactam; macrocycle; secondary alcohol	antibacterial agent; antimicrobial agent; antineoplastic agent; apoptosis inducer; metabolite	low
methylamphotericin b	macrolide; methyl ester; monosaccharide derivative	antifungal agent; antiinfective agent; metabolite	low
2'-methoxykurarinone	4'-hydroxyflavanones; dihydroxyflavanone; dimethoxyflavanone	antineoplastic agent; metabolite	low
verproside	glycoside	metabolite	low
verminoside	hydroxycinnamic acid	metabolite	low
minecoside	hydroxycinnamic acid	metabolite	low
(R)-(+)-6',7'-dihydroxybergamottin	furanocoumarin	metabolite	low
lapidilectine b	indolyl carboxylic acid	metabolite	low
batzelladine a	alkaloid; carboxylic ester; guanidines; organic heterotricyclic compound; pyrrolopyrimidine; triazaacenaphthylene	anti-HIV-1 agent; metabolite	low
alloin	anthracenes; C-glycosyl compound; cyclic ketone; phenols	laxative; metabolite	low
longipinene	alpha-longipinene	metabolite	low
parkeol	3beta-hydroxy-4,4-dimethylsteroid; 3beta-sterol; tetracyclic triterpenoid	metabolite	low
rutundic acid	triterpenoid	metabolite	low
a-factor (streptomyces)	butan-4-olide; primary alcohol	metabolite	low
taraxasteryl acetate	triterpenoid	metabolite	low
chikusetsu saponin iva	triterpenoid saponin	metabolite	low
xestoaminol c	amino alcohol; sphingoid	metabolite	low
malyngamide A	dicarboximide	metabolite	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
friedelane	triterpene	metabolite	low
shamixanthone	cyclic ketone; phenols; pyranoxanthene	metabolite	low
17,18-epoxy-5,8,11,14-eicosatetraenoic acid	EpETE	metabolite	low
chaetominine	indole alkaloid; lactam; organic heterotetracyclic compound; quinazolines	metabolite	low
schweinfurthin g	cyclic ether; organic heterotricyclic compound; resorcinols; stilbenoid	antineoplastic agent; metabolite	low
salmon calcitonin	heterodetic cyclic peptide; peptide hormone; polypeptide	bone density conservation agent; 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
neuroprotectin a	cyclic ether; heterodetic cyclic peptide; indoles; organochlorine compound; polyphenol	HIV-1 integrase inhibitor; metabolite	low
alx-0600	polypeptide	antioxidant; glucagon-like peptide-2 receptor agonist; metabolite; protective agent	low
schweinfurthin f	cyclic ether; organic heterotricyclic compound; resorcinols; stilbenoid	metabolite	low
antrocamphin a	methoxybenzenes	anti-inflammatory agent; metabolite	low
respirantin	benzamides; cyclodepsipeptide; formamides; phenols	antimicrobial agent; antineoplastic agent; metabolite	low
streptobiosamine	amino disaccharide	metabolite	low
interiotherin b	aromatic ether; fatty acid ester; lignan; organic heteropentacyclic compound; oxacycle	anti-HIV agent; metabolite	low
succinyladenosine	adenosines; amino dicarboxylic acid; L-aspartic acid derivative	metabolite	low
6-tuliposide a	6-O-acyl-D-glucose; homoallylic alcohol	allergen; metabolite	low
glycochenodeoxycholate-3-sulfate	7alpha-hydroxy steroid; bile acid glycine conjugate; steroid sulfate	metabolite	low
wewakazole	cyclic peptide	metabolite	low
spongia-13(16),14-dien-19-oic acid	cyclic ether; monocarboxylic acid; tetracyclic diterpenoid	androgen antagonist; metabolite	low
Icariside E4	benzofurans	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
dihydroagarofuran	bridged compound; cyclic ether; eudesmane sesquiterpenoid; organic heterotricyclic compound	metabolite	low
23-epi-26-deoxyactein	triterpenoid	metabolite	low
23-hydroxybetulinic acid	triterpenoid	metabolite	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
2-acetamidoglucal	acetamides; glycal derivative	metabolite	low
diorcinol	aromatic ether; phenols	fungal metabolite; marine metabolite; metabolite	low
caribenol a	organic heterotetracyclic compound; terpene lactone; tertiary alcohol	antimalarial; antitubercular agent; metabolite	low
halisulfate 1	organic molecular entity	metabolite	low
6-O-feruloylcatalpol	hydroxycinnamic acid	metabolite	low
grassypeptolide	cyclodepsipeptide; macrocycle	antineoplastic agent; metabolite	low
essramycin	triazolopyrimidines	metabolite	low
ainsliadimer a	sesquiterpene lactone; spiro compound	EC 1.14.13.39 (nitric oxide synthase) inhibitor; metabolite	low
salvileucalin b	bridged compound; diterpenoid; furans; gamma-lactone	antineoplastic agent; metabolite	low
ciliatamide a	caprolactams; lipopeptide	antileishmanial agent; metabolite	low
etnangien	hydroxy monocarboxylic acid; macrolide antibiotic	antibacterial agent; metabolite	low
latrunculol a	macrolide	metabolite	low
N-trans-sinapoyltyramine	hydroxycinnamic acid	metabolite	low
lycojapodine a	alkaloid; bridged compound; cyclic ketone; lactone; organic heterotetracyclic compound	anti-HIV-1 agent; EC 3.1.1.7 (acetylcholinesterase) inhibitor; metabolite	low
epi-maslinic acid	dihydroxy monocarboxylic acid; pentacyclic triterpenoid	anti-inflammatory agent; metabolite	low
eoxin c4	eoxin; leukotriene	metabolite	low
brartemicin	benzoate ester; glycosyl glycoside derivative; resorcinols	antimicrobial agent; metabolite	low
Majusculamide AB	amino acid amide	metabolite	low
7,8-dihydroxyflavanone	dihydroxyflavanone	antineoplastic agent; metabolite	low
antcin a	ergostanoid	metabolite	low
integric acid	carboxylic ester; cyclic ketone; dioxo monocarboxylic acid; enal; enone; eremophilane sesquiterpenoid	HIV-1 integrase inhibitor; metabolite	low
vanilloloside	glycoside	metabolite	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
dicranin	acetylenic fatty acid; long-chain fatty acid; straight-chain fatty acid; trienoic fatty acid	antibacterial agent; EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor; metabolite	low
leachianone a	4'-hydroxyflavanones; monomethoxyflavanone; trihydroxyflavanone	antimalarial; antineoplastic agent; metabolite	low
hordatine a	aromatic ether; benzofurans; dicarboxylic acid diamide; guanidines; phenols	adrenergic antagonist; metabolite	low
englerin a	cinnamate ester; glycolate ester; guaiane sesquiterpenoid	antineoplastic agent; metabolite	low
monanchocidin	organic molecular entity	metabolite	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
sphaeropsidin a	gamma-lactone	metabolite	low
gardenoside	beta-D-glucoside; cyclopentapyran; enoate ester; methyl ester; monosaccharide derivative; tertiary alcohol	metabolite	low
landomycin d	anthraquinone	metabolite	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
antcin k	bile acid	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
shizukaol B	triterpenoid	metabolite	low
shizukaol f	triterpenoid	metabolite	low
calicheamicin gamma(1)i	calicheamicin; enediyne antibiotic; organoiodine compound	antineoplastic agent; metabolite	low
staphyloxanthin	apo carotenoid triterpenoid; D-aldohexose derivative; fatty acid ester; triol; xanthophyll	antioxidant; biological pigment; metabolite; virulence factor	low
sm 1 peptide	acetate ester; ergot alkaloid	metabolite	low
mycocyclosin	2,5-diketopiperazines; organic heterotetracyclic compound; polyphenol	metabolite	low
callipeltin a	cyclodepsipeptide; guanidines; lactone; oligopeptide; phenols	anti-HIV-1 agent; antifungal agent; metabolite	low
vinylamycin	cyclodepsipeptide; macrocycle; primary alcohol	antibacterial agent; antimicrobial agent; metabolite	low
promegestone	terpene lactone	metabolite	low
lancifodilactone g	cyclic ether; diol; enol; gamma-lactone; oxaspiro compound; triterpenoid	anti-HIV agent; metabolite	low
rediocide a	diterpenoid; epoxide; ortho ester; terpene lactone	insecticide; metabolite	low
lasiokaurin	kaurane diterpenoid	metabolite	low
longikaurin a	kaurane diterpenoid	metabolite	low
ponicidin	dioxanes	metabolite	low
(Z)-6,6',7,3'a-Diligustilide	butenolide	metabolite	low
suvanine	organic molecular entity	metabolite	low
shizukaol d	triterpenoid	metabolite	low
thailandepsin a	cyclodepsipeptide	metabolite	low
nordidemnin b	didemnin	metabolite	low
4-formylaminooxyvinylglycine	non-proteinogenic alpha-amino acid	metabolite	low
platycoside e	triterpenoid saponin	metabolite	low
leuconoxine	alkaloid	metabolite	low
epidermin	macrocycle; type A lantibiotic	antibacterial agent; metabolite	low
surfactin A	cyclodepsipeptide; lipopeptide antibiotic; macrocyclic lactone	antibacterial agent; antifungal agent; antineoplastic agent; antiviral agent; metabolite; surfactant	low
myriaporone 3	beta-hydroxy ketone; epoxide; lactol; oxanes; primary alcohol; secondary alcohol	antineoplastic agent; metabolite	low
avenacoside b	beta-D-glucoside; hexacyclic triterpenoid; spiroketal; steroid saponin; tetrasaccharide derivative	metabolite	low
3-methylglutarylcarnitine	O-methylglutarylcarnitine	metabolite	low
pivaloylcarnitine	C5-acylcarnitine	metabolite	low
levoleucovorin	5-formyltetrahydrofolic acid	antineoplastic agent; metabolite	low
7,8-dihydroneopterin	dihydropterin; neopterins	Escherichia coli metabolite; human metabolite; metabolite; mouse metabolite; Saccharomyces cerevisiae metabolite	low
guanosine monophosphate	guanosine 5'-phosphate; purine ribonucleoside 5'-monophosphate	biomarker; Escherichia coli metabolite; metabolite; mouse metabolite	low
2-amino-4-oxo-6-acetyl-7,8-dihydro-3h,9h-pyrimidodiazepine	methyl ketone; pyrimidodiazepine	metabolite	low
dyspropterin	biopterins; tetrahydropterin	human metabolite; metabolite; mouse metabolite	low
2'-o-methylguanosine	methylguanosine	metabolite	low
allopurinol riboside	nucleoside analogue	metabolite	low
norclozapine	dibenzodiazepine; organochlorine compound; piperazines	delta-opioid receptor agonist; metabolite; serotonergic antagonist	low
7-methylguanosine	methylguanosine; organic cation	metabolite	low
3'-o-methylguanosine	methylguanosine	metabolite	low
primapterin	biopterins	metabolite	low
7-methylinosine	inosines; organic cation	metabolite	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
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
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
clioquinol	monohydroxyquinoline; organochlorine compound; organoiodine compound	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; antiprotozoal drug; chelator; copper chelator	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
embelin	dihydroxy-1,4-benzoquinones	antimicrobial agent; antineoplastic agent; hepatitis C protease inhibitor; 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
oxyphenbutazone	phenols; pyrazolidines	antimicrobial agent; antineoplastic agent; antipyretic; drug metabolite; gout suppressant; non-narcotic analgesic; non-steroidal anti-inflammatory drug; xenobiotic metabolite	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
streptonigrin	pyridines; quinolone	antimicrobial agent; antineoplastic agent	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
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
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
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
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
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
hadacidin	aldehyde; monocarboxylic acid; N-hydroxy-alpha-amino-acid	antimicrobial agent; antineoplastic agent; Penicillium metabolite; teratogenic agent	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
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
mitomycin a	ether; mitomycin	alkylating agent; antimicrobial agent; antineoplastic agent; toxin	low
cladribine	organochlorine compound; purine 2'-deoxyribonucleoside	antineoplastic agent; immunosuppressive agent	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
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
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
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
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
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
toxoflavin	carbonyl compound; pyrimidotriazine	antibacterial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite; toxin; virulence factor; Wnt signalling inhibitor	low
lupulon	beta-bitter acid	angiogenesis inhibitor; antimicrobial agent; antineoplastic agent; apoptosis inducer	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
enrofloxacin	cyclopropanes; N-alkylpiperazine; N-arylpiperazine; organofluorine compound; quinolinemonocarboxylic acid; quinolone	antibacterial agent; antimicrobial agent; antineoplastic agent	low
dexrazoxane	razoxane	antineoplastic agent; cardiovascular drug; chelator; immunosuppressive agent	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
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
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
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
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
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
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
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
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
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
ay 25545	acetate ester; aromatic ether; C-glycosyl compound; naphthoisochromene; olefinic compound; phenols; tertiary amine	antimicrobial agent; antineoplastic agent; bacterial 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
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
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
pannarin	aldehyde; aromatic ether; depsidones; organic heterotricyclic compound; organochlorine compound; phenols	antimicrobial agent; antineoplastic agent; apoptosis inducer; lichen 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
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
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
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
anisomycin	monohydroxypyrrolidine; organonitrogen heterocyclic antibiotic	anticoronaviral agent; antimicrobial agent; antineoplastic agent; antiparasitic agent; bacterial metabolite; DNA synthesis inhibitor; protein synthesis inhibitor	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
anthricin	furonaphthodioxole; gamma-lactone; lignan; methoxybenzenes	antineoplastic agent; apoptosis inducer; plant 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
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
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
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
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
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
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
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
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
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
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
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
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
antofine	alkaloid antibiotic; alkaloid; aromatic ether; organic heteropentacyclic compound	angiogenesis inhibitor; anti-inflammatory agent; antimicrobial agent; antineoplastic agent; antiviral agent; phytotoxin; plant 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
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
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
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
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
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
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
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
hispidulin	monomethoxyflavone; trihydroxyflavone	anti-inflammatory agent; anticonvulsant; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite	low
gartanin	polyphenol; xanthones	antineoplastic agent; plant metabolite	low
mangostin	aromatic ether; phenols; xanthones	antimicrobial agent; antineoplastic agent; antioxidant; plant metabolite	low
norathyriol	polyphenol; xanthones	antineoplastic agent; EC 2.7.11.13 (protein kinase C) inhibitor; plant metabolite	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
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
pterostilbene	diether; methoxybenzenes; stilbenol	anti-inflammatory agent; antineoplastic agent; antioxidant; apoptosis inducer; hypoglycemic agent; neuroprotective agent; neurotransmitter; plant metabolite; radical scavenger	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
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
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
geldanamycin	1,4-benzoquinones; ansamycin; carbamate ester; organic heterobicyclic compound	antimicrobial agent; antineoplastic agent; antiviral agent; cysteine protease inhibitor; Hsp90 inhibitor	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
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
reumycin	carbonyl compound; pyrimidotriazine	antimicrobial agent; antineoplastic agent; bacterial metabolite	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
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
pederin	cyclic ketal; diol; oxanes; polyketide; secondary alcohol; secondary carboxamide	antimitotic; antineoplastic agent; bacterial metabolite; vesicant	low
cisplatin	diamminedichloroplatinum	antineoplastic agent; apoptosis inducer; cross-linking reagent; ferroptosis inducer; genotoxin; mutagen; nephrotoxin; photosensitizing agent	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
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
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
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
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
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
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
asukamycin	enamide; epoxide; organic heterobicyclic compound; polyketide; secondary carboxamide; tertiary alcohol	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; bacterial metabolite	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
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
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
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
tmc-95a	indoles; lactam; macrocycle; phenols; secondary alcohol; tertiary alcohol	antimicrobial agent; antineoplastic agent; bacterial metabolite; fungal metabolite; proteasome 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
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
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
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
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
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
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
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
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
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
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
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
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
cembra-2,7,11-triene-4,6-diol	cembrane diterpenoid	antineoplastic agent	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
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
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
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
GDC-0879	indanes; ketoxime; primary alcohol; pyrazoles; pyridines	antineoplastic agent; B-Raf inhibitor	low
physalin b	enone; lactone; organic heteroheptacyclic compound; physalin	antimalarial; antimicrobial agent; antineoplastic agent	low
amrubicinol	diastereoisomeric mixture; quinone; secondary alcohol; tetracenes	antineoplastic agent; apoptosis inducer; topoisomerase II inhibitor	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
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
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
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
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
borrelidin	aliphatic nitrile; diol; macrolide; monocarboxylic acid; secondary alcohol	antifungal agent; antimalarial; antimicrobial agent; antineoplastic agent; apoptosis inducer; bacterial metabolite	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
marinopyrrole a	aromatic ketone; organochlorine compound; phenols; pyrroles	antibacterial agent; antimicrobial agent; antineoplastic agent; bacterial metabolite; marine metabolite	low
delanzomib	C-terminal boronic acid peptide; phenylpyridine; secondary alcohol; threonine derivative	antineoplastic agent; apoptosis inducer; proteasome inhibitor	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
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
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
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
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
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
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
coumermycin	aromatic amide; coumarins; glycoside; heteroarenecarboxylate ester; pyrroles	antimicrobial agent; antineoplastic agent; bacterial metabolite; DNA synthesis inhibitor; Hsp90 inhibitor; topoisomerase IV inhibitor	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
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
brasilicardin a	benzoate ester; carbotricyclic compound; diterpenoid; N-acetyl-D-glucosaminide; non-proteinogenic alpha-amino acid; phenols	antimicrobial agent; antineoplastic agent; bacterial metabolite; immunosuppressive agent	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
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
phleomycin d1	bi-1,3-thiazole; chelate-forming peptide; disaccharide derivative; glycopeptide; guanidines	antibacterial agent; antifungal agent; antimicrobial agent; antineoplastic agent; bacterial metabolite	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
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
pyrazofurin	C-glycosyl compound; pyrazoles	antimetabolite; antimicrobial agent; antineoplastic agent; EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor	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
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

Substance	Classes	Roles	Relationship Strength
isovitexin	C-glycosyl compound; trihydroxyflavone	EC 3.2.1.20 (alpha-glucosidase) inhibitor; metabolite	low
vicenin ii	C-glycosyl compound; trihydroxyflavone	metabolite	low
isoschaftoside	C-glycosyl compound; trihydroxyflavone	metabolite	low
3,7-dimethoxy-5,3',4'-trihydroxyflavone	dimethoxyflavone; trihydroxyflavone	EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor; metabolite	low
apigenin	trihydroxyflavone	antineoplastic agent; metabolite	low
luteolin-7-glucuronide	glycosyloxyflavone; luteolin O-glucuronoside; monosaccharide derivative; trihydroxyflavone	metabolite	low
chrysoeriol	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; antioxidant; metabolite	low
dexmedetomidine	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; metabolite	low
kaempferide	7-hydroxyflavonol; monomethoxyflavone; trihydroxyflavone	antihypertensive agent; metabolite	low
norwogonin	trihydroxyflavone	antioxidant; metabolite	low
tricin	3'-methoxyflavones; dimethoxyflavone; trihydroxyflavone	EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor; metabolite	low
syringetin	3',5'-dimethoxyflavone; 3'-methoxyflavones; 7-hydroxyflavonol; dimethoxyflavone; tetrahydroxyflavone	metabolite; platelet aggregation inhibitor	low
veronicastroside	disaccharide derivative; glycosyloxyflavone; neohesperidoside; trihydroxyflavone	antibacterial agent; metabolite	low
isorhamnetin-3-o-galactoside	beta-D-galactoside; glycosyloxyflavone; monomethoxyflavone; monosaccharide derivative; trihydroxyflavone	metabolite	low
isorhamnetin 3-o-glucoside	beta-D-glucoside; glycosyloxyflavone; monomethoxyflavone; monosaccharide derivative; trihydroxyflavone	metabolite	low
kaempferol-3-o-rutinoside	disaccharide derivative; kaempferol O-glucoside; rutinoside; trihydroxyflavone	metabolite; plant metabolite; radical scavenger	low
jaceosidin	dimethoxyflavone; trihydroxyflavone	anti-allergic agent; anti-inflammatory agent; antineoplastic agent; apoptosis inducer; metabolite	low
artocarpin lectin	monomethoxyflavone; trihydroxyflavone	antineoplastic agent; metabolite	low
kaempferol 3-O-beta-L-glucopyranoside	beta-L-glucoside; flavonols; kaempferol O-glucoside; monosaccharide derivative; trihydroxyflavone	metabolite	low
kaempferol 7-o-glucoside	beta-D-glucoside; flavonols; kaempferol O-glucoside; monosaccharide derivative; trihydroxyflavone	metabolite; plant metabolite; radical scavenger	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
scutellarin	glucosiduronic acid; glycosyloxyflavone; monosaccharide derivative; trihydroxyflavone	antineoplastic agent; proteasome inhibitor	low
chrysosplenol c	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; antiviral agent; plant metabolite	low
vitexin	C-glycosyl compound; trihydroxyflavone	antineoplastic agent; EC 3.2.1.20 (alpha-glucosidase) inhibitor; plant metabolite; platelet aggregation inhibitor	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
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
hispidulin	monomethoxyflavone; trihydroxyflavone	anti-inflammatory agent; anticonvulsant; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite	low
morusin	extended flavonoid; trihydroxyflavone	antineoplastic agent; plant metabolite	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
rhamnazin	aromatic ether; dimethoxyflavone; phenols; trihydroxyflavone	antineoplastic agent; plant metabolite	low
ermanin	dihydroxyflavone; dimethoxyflavone	anti-inflammatory agent; antimycobacterial drug; antineoplastic agent; apoptosis inducer; plant metabolite	low

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	1990's	2010's
colchicine	1	alkaloid; colchicine	anti-inflammatory agent; gout suppressant; mutagen	1998	1998	26.0	low	1	0
podophyllotoxin	1	furonaphthodioxole; lignan; organic heterotetracyclic compound	antimitotic; antineoplastic agent; keratolytic drug; microtubule-destabilising agent; plant metabolite; tubulin modulator	1998	1998	26.0	low	1	0
tangeretin	1	pentamethoxyflavone	antineoplastic agent; plant metabolite	1998	1998	26.0	low	1	0
nobiletin	1	methoxyflavone	antineoplastic agent; plant metabolite	1998	1998	26.0	low	1	0
4',5,6,7-tetramethoxyflavone	1	tetramethoxyflavone	antimutagen; plant metabolite	1998	1998	26.0	low	1	0
quercetin 5,7,3',4'-tetramethyl ether	1	flavonols; tetramethoxyflavone	plant metabolite	1998	1998	26.0	medium	1	0
5,4'-dihydroxy-3,6,7,8,3'-pentamethoxyflavone	1			1998	1998	26.0	high	1	0
5-hydroxy-3,6,7,8,3',4'-hexamethoxyflavone	1	ether; flavonoids		1998	1998	26.0	low	1	0
3,3',4',5,6,7,8-heptamethoxyflavone	1	ether; flavonoids		1998	1998	26.0	low	1	0
sideritoflavone	1	ether; flavonoids		1998	1998	26.0	high	1	0
nevadensin	1	dihydroxyflavone; trimethoxyflavone	plant metabolite	1998	1998	26.0	low	1	0
4',5-dihydroxy-3',6,7,8-tetramethoxyflavone	1			1998	1998	26.0	medium	1	0
2-(4-hydroxyphenyl)-5,6,7-trimethoxy-4H-1-benzopyran-4-one	1	monohydroxyflavone; trimethoxyflavone		1998	1998	26.0	high	1	0
4',6-dihydroxy-5,7-dimethoxyflavone	1	dihydroxyflavone; dimethoxyflavone		1998	1998	26.0	medium	1	0
gardenin a	1			1998	1998	26.0	low	1	0
3',4',5'-trimethoxyflavone	1	ether; flavonoids		1998	1998	26.0	medium	1	0
5-demethylnobiletin	1	ether; flavonoids		1998	1998	26.0	low	1	0
5-Hydroxy-7-methoxy-6-methylflavone	1	ether; flavonoids		1998	1998	26.0	high	1	0
5,3'-dihydroxy-3,6,7,8,4'-pentamethoxyflavone	1			1998	1998	26.0	medium	1	0
eupatilin	1	dihydroxyflavone; trimethoxyflavone	anti-inflammatory agent; anti-ulcer drug; antineoplastic agent; EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor; metabolite	1998	1998	26.0	low	1	0
quercetin	1	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	1998	1998	26.0	low	1	0
luteolin	1	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	2011	2011	13.0	low	0	1
ayanin	1	dihydroxyflavone; trimethoxyflavone	plant metabolite	1998	1998	26.0	low	1	0
kaempferol	1	7-hydroxyflavonol; flavonols; tetrahydroxyflavone	antibacterial agent; geroprotector; human blood serum metabolite; human urinary metabolite; human xenobiotic metabolite; plant metabolite	2016	2016	8.0	low	0	1
baicalein	1	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	2016	2016	8.0	low	0	1
chrysosplenetin b	1	dihydroxyflavone; tetramethoxyflavone	antiviral agent; plant metabolite	1998	1998	26.0	low	1	0
fisetin	1	3'-hydroxyflavonoid; 7-hydroxyflavonol; tetrahydroxyflavone	anti-inflammatory agent; antioxidant; EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor; geroprotector; metabolite; plant metabolite	1998	1998	26.0	low	1	0
hispidulin	1	monomethoxyflavone; trihydroxyflavone	anti-inflammatory agent; anticonvulsant; antineoplastic agent; antioxidant; apoptosis inducer; plant metabolite	1998	1998	26.0	low	1	0
morin	1	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	2016	2016	8.0	low	0	1
myricetin	1	7-hydroxyflavonol; hexahydroxyflavone	antineoplastic agent; antioxidant; cyclooxygenase 1 inhibitor; food component; geroprotector; hypoglycemic agent; plant metabolite	1998	1998	26.0	low	1	0
rhamnetin	1	monomethoxyflavone; tetrahydroxyflavone	anti-inflammatory agent; antioxidant; metabolite	1998	1998	26.0	low	1	0
scutellarein	1	tetrahydroxyflavone	metabolite	2016	2016	8.0	low	0	1
tricetin	1	pentahydroxyflavone	antineoplastic agent; metabolite	2016	2016	8.0	low	0	1
orobol	1	7-hydroxyisoflavones	anti-inflammatory agent; fungal metabolite; plant metabolite; radical scavenger	2016	2016	8.0	low	0	1
centaureidin	1	trihydroxyflavone; trimethoxyflavone	antineoplastic agent; cyclooxygenase 1 inhibitor; cyclooxygenase 2 inhibitor; plant metabolite	1998	1998	26.0	low	1	0
eupatin	1	flavonols; trihydroxyflavone; trimethoxyflavone		1998	1998	26.0	medium	1	0
ombuine	1	dimethoxyflavone; flavonols; trihydroxyflavone	anti-inflammatory agent; plant metabolite	1998	1998	26.0	low	1	0
5,7-dihydroxy-4',6-dimethoxyflavone	1	dihydroxyflavone; dimethoxyflavone	plant metabolite	1998	1998	26.0	low	1	0
ermanin	1	dihydroxyflavone; dimethoxyflavone	anti-inflammatory agent; antimycobacterial drug; antineoplastic agent; apoptosis inducer; plant metabolite	1998	1998	26.0	low	1	0
5-hydroxy-3,3',4',7-tetramethoxyflavone	1	3'-methoxyflavones; monohydroxyflavone; tetramethoxyflavone	plant metabolite	1998	1998	26.0	low	1	0
ternatin (flavonoid)	1	ether; flavonoids		1998	1998	26.0	low	1	0

Substance	Studies	Classes	Roles	First Year	Last Year	Average Age	Relationship Strength	Trials	pre-1990	1990's	2000's	2010's	post-2020
desipramine	1	dibenzoazepine; secondary amino compound	adrenergic uptake inhibitor; alpha-adrenergic antagonist; antidepressant; cholinergic antagonist; drug allergen; EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor; EC 3.4.21.26 (prolyl oligopeptidase) inhibitor; H1-receptor antagonist; serotonin uptake inhibitor	2011	2011	13.0	low	0	0	0	0	1	0
glycolipids	1			2011	2011	13.0	low	0	0	0	0	1	0

Condition	Studies	First Year	Last Year	Average Age	Relationship Strength	2000's	2010's
Granulocytic Leukemia	1	2010	2010	14.0	high	1	0
Leucocythaemia	1	2011	2011	13.0	high	0	1
Leukemia	1	2011	2011	13.0	high	0	1
Leukemia, Myeloid	1	2010	2010	14.0	high	1	0

Safety/Toxicity (1)

Article	Year
Structure-activity requirements for flavone cytotoxicity and binding to tubulin. Journal of medicinal chemistry, , Jun-18, Volume: 41, Issue:13	1998

5,7,3'-trihydroxy-3,4'-dimethoxyflavone

Description

Cross-References

Synonyms (38)

Roles (2)

Drug Classes (2)

Protein Targets (15)

Inhibition Measurements

Bioassays (11)

Research

Studies (5)

Study Types

Related Drugs (1,751)

Drugs in this Class (57)

Drugs with this Function (1,704)

Drugs in Same Class and Function (32)

Drugs Involved in Assays Together (41)

Drugs Researched Together (2)

Related Conditions (4)

Safety/Toxicity (1)