| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
adenine
[no description available] | 6.95 | 1 | 0 | 6-aminopurines;
purine nucleobase | Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
butyraldehyde
[no description available] | 2 | 1 | 0 | butanals | biomarker;
Escherichia coli metabolite;
mouse metabolite |
propionaldehyde
propionaldehyde: may cause respiratory irritation; RN given refers to parent cpd; structure. propanal : An aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. | 2 | 1 | 0 | alpha-CH2-containing aldehyde;
propanals | Escherichia coli metabolite |
hydroxylamine
amino alcohol : An alcohol containing an amino functional group in addition to the alcohol-defining hydroxy group. | 2.02 | 1 | 0 | hydroxylamines | algal metabolite;
bacterial xenobiotic metabolite;
EC 1.1.3.13 (alcohol oxidase) inhibitor;
EC 4.2.1.22 (cystathionine beta-synthase) inhibitor;
EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor;
nitric oxide donor;
nucleophilic reagent |
iodoacetamide
[no description available] | 2.15 | 1 | 0 | | |
ethylmaleimide
Ethylmaleimide: A sulfhydryl reagent that is widely used in experimental biochemical studies. | 2.15 | 1 | 0 | maleimides | anticoronaviral agent;
EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor;
EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor;
EC 2.7.1.1 (hexokinase) inhibitor |
pd168393
PD 168393 : A member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively. | 2.15 | 1 | 0 | acrylamides;
bromobenzenes;
quinazolines;
secondary carboxamide;
substituted aniline | epidermal growth factor receptor antagonist |
n-hexanal
[no description available] | 2 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human urinary metabolite |
n-pentanol
n-pentanol: RN given refers to parent cpd. pentan-1-ol : A short-chain primary fatty alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. | 2.1 | 1 | 0 | pentanol;
short-chain primary fatty alcohol | human metabolite;
plant metabolite |
methyl bromide
methyl bromide: used in ionization chambers, degreasing wool, extracting oils; insect fumigant; high concentrations can produce pulmonary edema,narcosis; chronic exposure can cause CNS depression,kidney injury; RN given refers to parent cpd; structure. bromomethane : A one-carbon compound in which the carbon is attached by single bonds to three hydrogen atoms and one bromine atom. It is produced naturally by marine algae. | 2 | 1 | 0 | bromohydrocarbon;
bromomethanes;
methyl halides | algal metabolite;
fumigant insecticide;
marine metabolite |
isobutyraldehyde
isobutyraldehyde : A member of the class of propanals that is propanal substituted by a methyl group at position 2. | 2 | 1 | 0 | 2-methyl-branched fatty aldehyde;
propanals | Saccharomyces cerevisiae metabolite |
methacrylaldehyde
[no description available] | 2.47 | 2 | 0 | enal | |
3-buten-2-one
buten-2-one : A methyl ketone that is butan-2-one with an unsaturation at position 3. | 2.15 | 1 | 0 | enone;
methyl ketone | |
acrylamide
[no description available] | 2.15 | 1 | 0 | acrylamides;
N-acylammonia;
primary carboxamide | alkylating agent;
carcinogenic agent;
Maillard reaction product;
mutagen;
neurotoxin |
methylmethacrylate
Methylmethacrylate: The methyl ester of methacrylic acid. It polymerizes easily to form POLYMETHYL METHACRYLATE. It is used as a bone cement.. methyl methacrylate : An enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. | 2.15 | 1 | 0 | enoate ester;
methyl ester | allergen;
polymerisation monomer |
2-methylbutanal
2-methylbutanal: structure in first source. 2-methylbutanal : A methylbutanal in which the methyl substituent is at position 2. | 2 | 1 | 0 | 2-methyl-branched fatty aldehyde;
methylbutanal | plant metabolite;
Saccharomyces cerevisiae metabolite;
volatile oil component |
methyl acrylate
[no description available] | 2.15 | 1 | 0 | enoate ester | |
acrolein
[no description available] | 2.47 | 2 | 0 | enal | herbicide;
human xenobiotic metabolite;
toxin |
glyoxal
[no description available] | 2.02 | 1 | 0 | dialdehyde | agrochemical;
allergen;
pesticide;
plant growth regulator |
pentanal
pentanal : A saturated fatty aldehyde composed from five carbons in a straight chain. | 2 | 1 | 0 | saturated fatty aldehyde | plant metabolite |
heptanal
heptanal : An n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. | 2 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | biomarker |
ethyl acrylate
[no description available] | 2.15 | 1 | 0 | enoate ester | |
n-butyl acrylate
butyl acrylate : An acrylate ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of acrylic acid. | 2.15 | 1 | 0 | acrylate ester | |
mesityl oxide
mesityl oxide: solvent for extraction of nitrocellulose, many resins, & tellurium; structure | 2.15 | 1 | 0 | olefinic compound | |
prenol
[no description available] | 2.1 | 1 | 0 | alkenyl alcohol;
prenols | |
ethyl propiolate
ethyl propiolate : The ethyl ester of prop-2-ynoic acid. | 2.15 | 1 | 0 | ethyl ester;
terminal acetylenic compound;
ynoate ester | |
cyclopentenone
2-cyclopenten-1-one : An enone that is cyclopentanone having a C=C double bond at position 2. | 2.15 | 1 | 0 | alicyclic ketone;
enone | Hsp70 inducer |
1-octen-3-ol
1-octen-3-ol: main flavor component of mushrooms; RN given refers to cpd without isomeric designation; bait for insect vectors (tsetse, sandflies, mosquitoes). oct-1-en-3-ol : An alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It is a major volatile compound present in many mushrooms and fungi. | 2.1 | 1 | 0 | alkenyl alcohol;
medium-chain fatty alcohol | antimicrobial agent;
fungal metabolite;
insect attractant;
volatile oil component |
myrcene
myrcene: structure in first source. beta-myrcene : A monoterpene that is octa-1,6-diene bearing methylene and methyl substituents at positions 3 and 7 respectively. | 2.1 | 1 | 0 | monoterpene | anabolic agent;
anti-inflammatory agent;
flavouring agent;
fragrance;
plant metabolite;
volatile oil component |
adenosine
quinquefolan B: isolated from roots of Panax quinquefolium L.; RN not in Chemline 10/87; RN from Toxlit | 1.95 | 1 | 0 | adenosines;
purines D-ribonucleoside | analgesic;
anti-arrhythmia drug;
fundamental metabolite;
human metabolite;
vasodilator agent |
alpha-methylene gamma-butyrolactone
alpha-methylene gamma-butyrolactone : A butan-4-olide having a methylene group at the 3-position. | 2.15 | 1 | 0 | butan-4-olide | anti-ulcer drug;
gastrointestinal drug |
hydroxyl radical
Hydroxyl Radical: The univalent radical OH. Hydroxyl radical is a potent oxidizing agent. | 2.02 | 1 | 0 | oxygen hydride;
oxygen radical;
reactive oxygen species | |
n-phenylacrylamide
N-phenylacrylamide: structure in first source | 2.15 | 1 | 0 | | |
3-octanone
3-octanone : A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. | 2.1 | 1 | 0 | dialkyl ketone | antifeedant;
biomarker;
fungal metabolite;
human urinary metabolite;
insect attractant;
plant metabolite;
toxin |
wortmannin
[no description available] | 2.15 | 1 | 0 | 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 |
vernolepin
[no description available] | 2.15 | 1 | 0 | delta-lactone | |
cinnamaldehyde
3-phenylprop-2-enal : A member of the class of cinnamaldehydes that is prop-2-enal in which a hydrogen at position 3 has been replaced by a phenyl group. The configuration of the double bond is not specified; the name "cinnamaldehyde" is widely used to refer to the E (trans) isomer.. (E)-cinnamaldehyde : The E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. | 2.15 | 1 | 0 | 3-phenylprop-2-enal;
cinnamaldehydes | antifungal agent;
EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor;
flavouring agent;
hypoglycemic agent;
plant metabolite;
sensitiser;
vasodilator agent |
chalcone
trans-chalcone : The trans-isomer of chalcone. | 2.15 | 1 | 0 | chalcone | EC 3.2.1.1 (alpha-amylase) inhibitor |
dibenzylidene acetone
dibenzylidene acetone: structure in first source | 2.15 | 1 | 0 | | |
curcumin
Curcumin: A yellow-orange dye obtained from tumeric, the powdered root of CURCUMA longa. It is used in the preparation of curcuma paper and the detection of boron. Curcumin appears to possess a spectrum of pharmacological properties, due primarily to its inhibitory effects on metabolic enzymes.. curcumin : A beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. | 2.15 | 1 | 0 | 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 |
2-hexenal, z-isomer
2-hexenal: product of lipid peroxidation in the rat liver; a green odor chemical; do not confuse with the hexabarbital synonym, hexenal; RN given refers to cpd without isomeric designation. 2-hexenal : A hexenal having the double bond at the 2-position.. (2E)-hexenal : A 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. | 2 | 1 | 0 | 2-hexenal | antibacterial agent;
flavouring agent;
plant metabolite |
2-octenal
2-octenal: RN given refers to cpd without isomeric designation. (E)-oct-2-enal : The (E)-isomer of oct-2-enal.. oct-2-enal : An enal consisting of oct-2-ene having an oxo group at the 1-position. | 2.15 | 1 | 0 | oct-2-enal | antifungal agent;
volatile oil component |
15-deoxy-delta(12,14)-prostaglandin j2
15-deoxy-delta(12,14)-prostaglandin J2: 15-deoxy-PGJ2 is also available; check for double bonds (indicated by delta) at 12 and 14 positions. 15-deoxy-Delta(12,14)-prostaglandin J2 : A prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. | 2.15 | 1 | 0 | prostaglandins J | electrophilic reagent;
insulin-sensitizing drug;
metabolite |
2-pentenal
2-pentenal: RN given refers to cpd without isomeric designation. 2-pentenal : An enal consisting of pent-2-ene having an oxo group at the 1-position. (E)-2-pentenal : A 2-pentenal in which the double bond has (E)-configuration. It is found in cigarette smoke, virgin olive oil, and milk. | 2.77 | 3 | 0 | 2-pentenal | plant metabolite |
arglabin
arglabin: a sesquiterpene lactone from the Chinese herb Artemisia myriantha; structure given in first source. arglabin : An organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl group in which the double bond in the 7-membered ring has been epoxidised and in which the hydroxy group and the carboxy group have undergone formal condensation to give the corresponding gamma-lactone. It is found in Artemisia glabella. Arglabin-DMA HCl, the hydrochloride salt of the adduct resulting from the conjugate addition of dimethylamine to the ene-lactone moiety, has been successfully used in Khazakhstan for the treatment of breast, colon, ovarian and lung cancers. | 2.15 | 1 | 0 | epoxide;
gamma-lactone;
organic heterotetracyclic compound;
sesquiterpene lactone | antineoplastic agent;
metabolite |
9-oxo-15-hydroxy-delta 7,10,13-prostatrienoic acid methyl ester
[no description available] | 2.15 | 1 | 0 | | |
ci 940
leptomycin : A complex, very long chain, polyunsaturated fatty acid whose core structure comprises 8-oxononadeca-2,10,12,16,18-pentaenoic acid having methyl substituents at positions 3, 5, 7, 9, 11 and 15 and a 3,6-dihydropyran-6-one-2-yl group at position 19. | 2.15 | 1 | 0 | hydroxy polyunsaturated fatty acid;
leptomycin | antifungal agent;
bacterial metabolite |
fr 148083
5Z-7-oxozeaenol : A macrolide that is the 7-oxo derivative of zeaenol (the 5Z stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. | 2.15 | 1 | 0 | aromatic ether;
macrolide;
phenols;
secondary alcohol;
secondary alpha-hydroxy ketone | antibacterial agent;
antineoplastic agent;
metabolite;
NF-kappaB inhibitor |
pyrrocidine a
pyrrocidine A: an antifungal antibiotic isolated from Acremonium zeae; structure in first souce | 2.15 | 1 | 0 | | |
rociletinib
rociletinib: inhibits epidermal growth factor receptor tyrosine kinase activity; structure in first source | 2.15 | 1 | 0 | | |
osimertinib
osimertinib: an EGFR tyrosine kinase inhibitor. osimertinib : A member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. | 2.15 | 1 | 0 | acrylamides;
aminopyrimidine;
biaryl;
indoles;
monomethoxybenzene;
secondary amino compound;
secondary carboxamide;
substituted aniline;
tertiary amino compound | antineoplastic agent;
epidermal growth factor receptor antagonist |