| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
benzene
[no description available] | 3.09 | 1 | 0 | aromatic annulene;
benzenes;
volatile organic compound | carcinogenic agent;
environmental contaminant;
non-polar solvent |
hydrogen sulfide
Hydrogen Sulfide: A flammable, poisonous gas with a characteristic odor of rotten eggs. It is used in the manufacture of chemicals, in metallurgy, and as an analytical reagent. (From Merck Index, 11th ed). hydrogen sulfide : A sulfur hydride consisting of a single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen.. thiol : An organosulfur compound in which a thiol group, -SH, is attached to a carbon atom of any aliphatic or aromatic moiety. | 3.65 | 2 | 0 | gas molecular entity;
hydracid;
mononuclear parent hydride;
sulfur hydride | Escherichia coli metabolite;
genotoxin;
metabolite;
signalling molecule;
toxin;
vasodilator agent |
hydroquinone
[no description available] | 4 | 4 | 0 | benzenediol;
hydroquinones | antioxidant;
carcinogenic agent;
cofactor;
Escherichia coli metabolite;
human xenobiotic metabolite;
mouse metabolite;
skin lightening agent |
toluene
methylbenzene : Any alkylbenzene that is benzene substituted with one or more methyl groups. | 2.1 | 1 | 0 | methylbenzene;
toluenes;
volatile organic compound | cholinergic antagonist;
fuel additive;
neurotoxin;
non-polar solvent |
xanthine
7H-xanthine : An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-7 is protonated.. 9H-xanthine : An oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. | 2.02 | 1 | 0 | xanthine | Saccharomyces cerevisiae metabolite |
1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine: A dopaminergic neurotoxic compound which produces irreversible clinical, chemical, and pathological alterations that mimic those found in Parkinson disease.. 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine : A tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. | 2.44 | 2 | 0 | methylpyridines;
phenylpyridine;
tetrahydropyridine | neurotoxin |
2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridine
2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridine: mutagen from fried ground beef; structure given in first source. PhIP : An imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. | 2 | 1 | 0 | imidazopyridine;
primary amino compound | carcinogenic agent;
mutagen |
3-methylcholanthrene
Methylcholanthrene: A carcinogen that is often used in experimental cancer studies.. 3-methylcholanthrene : A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position. | 1.98 | 1 | 0 | ortho- and peri-fused polycyclic arene | aryl hydrocarbon receptor agonist;
carcinogenic agent |
anethole trithione
Anethole Trithione: Choleretic used to allay dry mouth and constipation due to tranquilizers. | 2.74 | 3 | 0 | methoxybenzenes | |
benzo(a)pyrene
Benzo(a)pyrene: A potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke.. benzo[a]pyrene : An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. | 2.4 | 2 | 0 | ortho- and peri-fused polycyclic arene | carcinogenic agent;
mouse metabolite |
beta-naphthoflavone
beta-Naphthoflavone: A polyaromatic hydrocarbon inducer of P4501A1 and P4501A2 cytochromes. (Proc Soc Exp Biol Med 1994 Dec:207(3):302-308). beta-naphthoflavone : An extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. | 2.43 | 2 | 0 | extended flavonoid;
naphtho-gamma-pyrone;
organic heterotricyclic compound | aryl hydrocarbon receptor agonist |
beta-glycerophosphoric acid
beta-glycerophosphoric acid: plays role in mineralization of bone in vitro. glycerol 2-phosphate : A glycerol monophosphate having the phosphate group at the 2-position. | 2.13 | 1 | 0 | glycerol monophosphate | Escherichia coli metabolite;
plant metabolite |
dapi
DAPI: RN given refers to parent cpd. | 2.04 | 1 | 0 | indoles | fluorochrome |
valproic acid
Valproic Acid: A fatty acid with anticonvulsant and anti-manic properties that is used in the treatment of EPILEPSY and BIPOLAR DISORDER. The mechanisms of its therapeutic actions are not well understood. It may act by increasing GAMMA-AMINOBUTYRIC ACID levels in the brain or by altering the properties of VOLTAGE-GATED SODIUM CHANNELS.. valproic acid : A branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem. | 2.31 | 1 | 0 | branched-chain fatty acid;
branched-chain saturated fatty acid | anticonvulsant;
antimanic drug;
EC 3.5.1.98 (histone deacetylase) inhibitor;
GABA agent;
neuroprotective agent;
psychotropic drug;
teratogenic agent |
ethoxyquin
Ethoxyquin: Antioxidant; also a post-harvest dip to prevent scald on apples and pears.. ethoxyquin : A quinoline that is 1,2-dihydroquinoline bearing three methyl substituents at position 2, 2 and 4 as well as an ethoxy substituent at position 6. | 2.05 | 1 | 0 | aromatic ether;
quinolines | antifungal agrochemical;
food antioxidant;
genotoxin;
geroprotector;
herbicide;
Hsp90 inhibitor;
neuroprotective agent;
UDP-glucuronosyltransferase activator |
methyl methanesulfonate
[no description available] | 2 | 1 | 0 | methanesulfonate ester | alkylating agent;
apoptosis inducer;
carcinogenic agent;
genotoxin;
mutagen |
molsidomine
Molsidomine: A morpholinyl sydnone imine ethyl ester, having a nitrogen in place of the keto oxygen. It acts as NITRIC OXIDE DONORS and is a vasodilator that has been used in ANGINA PECTORIS.. molsidomine : A member of the class of oxadiazoles that is 1,2,3-oxadiazole substituted by morpholin-4-yl and (ethoxycarbonyl)azanidyl groups at positions 3 and 5, respectively. It is used as a vasodilator drug for the treatment of myocardial ischemic syndrome and congestive heart failure. | 2.44 | 2 | 0 | ethyl ester;
morpholines;
oxadiazole;
zwitterion | antioxidant;
apoptosis inhibitor;
cardioprotective agent;
nitric oxide donor;
vasodilator agent |
oxidopamine
Oxidopamine: A neurotransmitter analogue that depletes noradrenergic stores in nerve endings and induces a reduction of dopamine levels in the brain. Its mechanism of action is related to the production of cytolytic free-radicals.. oxidopamine : A benzenetriol that is phenethylamine in which the hydrogens at positions 2, 4, and 5 on the phenyl ring are replaced by hydroxy groups. It occurs naturally in human urine, but is also produced as a metabolite of the drug DOPA (used for the treatment of Parkinson's disease). | 2.45 | 2 | 0 | benzenetriol;
catecholamine;
primary amino compound | drug metabolite;
human metabolite;
neurotoxin |
phenobarbital
Phenobarbital: A barbituric acid derivative that acts as a nonselective central nervous system depressant. It potentiates GAMMA-AMINOBUTYRIC ACID action on GABA-A RECEPTORS, and modulates chloride currents through receptor channels. It also inhibits glutamate induced depolarizations.. phenobarbital : A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and phenyl groups. | 2.69 | 3 | 0 | barbiturates | anticonvulsant;
drug allergen;
excitatory amino acid antagonist;
sedative |
linsidomine
linsidomine: RN given refers to parent cpd; structure | 2.44 | 2 | 0 | morpholines | |
sulfasalazine
Sulfasalazine: A drug that is used in the management of inflammatory bowel diseases. Its activity is generally considered to lie in its metabolic breakdown product, 5-aminosalicylic acid (see MESALAMINE) released in the colon. (From Martindale, The Extra Pharmacopoeia, 30th ed, p907). sulfasalazine : An azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position. | 2.01 | 1 | 0 | | |
sulforaphane
sulforaphane: from Cardaria draba L.. sulforaphane : An isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. | 2.71 | 3 | 0 | isothiocyanate;
sulfoxide | antineoplastic agent;
antioxidant;
EC 3.5.1.98 (histone deacetylase) inhibitor;
plant metabolite |
1,4-phenylenebis(methylene)selenocyanate
1,4-phenylenebis(methylene)selenocyanate: structure given in first source; inhibits DMBA-induced carcinogenesis by inhibiting DMBA-DNA adduct formation | 2.02 | 1 | 0 | | |
mitomycin
Mitomycin: An antineoplastic antibiotic produced by Streptomyces caespitosus. It is one of the bi- or tri-functional ALKYLATING AGENTS causing cross-linking of DNA and inhibition of DNA synthesis.. mitomycin : A family of aziridine-containing natural products isolated from Streptomyces caespitosus or Streptomyces lavendulae. | 2.4 | 2 | 0 | mitomycin | alkylating agent;
antineoplastic agent |
dehydroepiandrosterone
Dehydroepiandrosterone: A major C19 steroid produced by the ADRENAL CORTEX. It is also produced in small quantities in the TESTIS and the OVARY. Dehydroepiandrosterone (DHEA) can be converted to TESTOSTERONE; ANDROSTENEDIONE; ESTRADIOL; and ESTRONE. Most of DHEA is sulfated (DEHYDROEPIANDROSTERONE SULFATE) before secretion.. dehydroepiandrosterone : An androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. | 2.21 | 1 | 0 | 17-oxo steroid;
3beta-hydroxy-Delta(5)-steroid;
androstanoid | androgen;
human metabolite;
mouse metabolite |
9,10-dimethyl-1,2-benzanthracene
9,10-Dimethyl-1,2-benzanthracene: Polycyclic aromatic hydrocarbon found in tobacco smoke that is a potent carcinogen.. 7,12-dimethyltetraphene : A tetraphene having methyl substituents at the 7- and 12-positions. It is a potent carcinogen and is present in tobacco smoke. | 2 | 1 | 0 | ortho-fused polycyclic arene;
tetraphenes | carcinogenic agent |
cycloheximide
Cycloheximide: Antibiotic substance isolated from streptomycin-producing strains of Streptomyces griseus. It acts by inhibiting elongation during protein synthesis.. cycloheximide : A dicarboximide that is 4-(2-hydroxyethyl)piperidine-2,6-dione in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 3,5-dimethyl-2-oxocyclohexyl group. It is an antibiotic produced by the bacterium Streptomyces griseus. | 1.99 | 1 | 0 | antibiotic fungicide;
cyclic ketone;
dicarboximide;
piperidine antibiotic;
piperidones;
secondary alcohol | anticoronaviral agent;
bacterial metabolite;
ferroptosis inhibitor;
neuroprotective agent;
protein synthesis inhibitor |
tryptophan
Tryptophan: An essential amino acid that is necessary for normal growth in infants and for NITROGEN balance in adults. It is a precursor of INDOLE ALKALOIDS in plants. It is a precursor of SEROTONIN (hence its use as an antidepressant and sleep aid). It can be a precursor to NIACIN, albeit inefficiently, in mammals.. tryptophan : An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. | 2.03 | 1 | 0 | erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid zwitterion;
L-alpha-amino acid;
proteinogenic amino acid;
tryptophan zwitterion;
tryptophan | antidepressant;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite |
acrolein
[no description available] | 2.73 | 3 | 0 | enal | herbicide;
human xenobiotic metabolite;
toxin |
pyrroles
1H-pyrrole : A tautomer of pyrrole that has the double bonds at positions 2 and 4.. pyrrole : A five-membered monocyclic heteroarene comprising one NH and four CH units which forms the parent compound of the pyrrole group of compounds. Its five-membered ring structure has three tautomers. A 'closed class'.. azole : Any monocyclic heteroarene consisting of a five-membered ring containing nitrogen. Azoles can also contain one or more other non-carbon atoms, such as nitrogen, sulfur or oxygen. | 2.04 | 1 | 0 | pyrrole;
secondary amine | |
thiophenes
Thiophenes: A monocyclic heteroarene furan in which the oxygen atom is replaced by a sulfur.. thiophenes : Compounds containing at least one thiophene ring. | 8.12 | 98 | 0 | mancude organic heteromonocyclic parent;
monocyclic heteroarene;
thiophenes;
volatile organic compound | non-polar solvent |
dibenzo(a,l)pyrene
dibenzo(a,l)pyrene: structure in first source | 2.41 | 2 | 0 | ortho- and peri-fused polycyclic arene | human metabolite;
mutagen |
pyrazines
Pyrazines: A heterocyclic aromatic organic compound with the chemical formula C4H4N2.. pyrazine : A diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. | 10.36 | 18 | 0 | diazine;
pyrazines | Daphnia magna metabolite |
dithiol
dithiol: structure | 2.1 | 1 | 0 | | |
malondialdehyde
Malondialdehyde: The dialdehyde of malonic acid.. malonaldehyde : A dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form. | 2.15 | 1 | 0 | dialdehyde | biomarker |
allyl sulfide
allyl sulfide: essence of garlic; inhibits CYP2E1 | 2.05 | 1 | 0 | organic sulfide | |
2-tert-butylhydroquinone
2-tert-butylhydroquinone: an anticarcinogenic and chemopreventive agent. 2-tert-butylhydroquinone : A member of the class of hydroquinones in which one of the ring hydrogens of hydroquinone is replaced by a tert-butyl group. | 2.04 | 1 | 0 | hydroquinones | food antioxidant |
methionine sulfoximine
methionine sulfoximine : A non-proteinogenic alpha-amino acid that is the sulfoximine derivative of methionine . | 2.39 | 2 | 0 | methionine derivative;
non-proteinogenic alpha-amino acid;
sulfoximide | |
methyl methanethiosulfonate
S-methyl methanethiosulfonate : A sulfonic acid derivative obtained by condensaton of methanesulfonic acid with methanethiol. | 2 | 1 | 0 | sulfonic acid derivative;
thiosulfonate ester | metabolite |
benzo(a)pyrene-1,6-quinone
benzo(a)pyrene-1,6-quinone: RN given refers to parent cpd | 1.98 | 1 | 0 | | |
dithiothreitol
1,4-dimercaptobutane-2,3-diol : A glycol that is butane-2,3-diol in which a hydrogen from each of the methyl groups is replaced by a thiol group.. 1,4-dithiothreitol : The threo-diastereomer of 1,4-dimercaptobutane-2,3-diol. | 2.04 | 1 | 0 | 1,4-dimercaptobutane-2,3-diol;
butanediols;
dithiol;
glycol;
thiol | chelator;
human metabolite;
reducing agent |
methyl vinyl sulfone
[no description available] | 1.97 | 1 | 0 | | |
buthionine sulfoximine
Buthionine Sulfoximine: A synthetic amino acid that depletes glutathione by irreversibly inhibiting gamma-glutamylcysteine synthetase. Inhibition of this enzyme is a critical step in glutathione biosynthesis. It has been shown to inhibit the proliferative response in human T-lymphocytes and inhibit macrophage activation. (J Biol Chem 1995;270(33):1945-7). 2-amino-4-(S-butylsulfonimidoyl)butanoic acid : A non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group carries an oxo, imino and butyl groups.. S-butyl-DL-homocysteine (S,R)-sulfoximine : A sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. | 3.4 | 7 | 0 | diastereoisomeric mixture;
homocysteines;
non-proteinogenic alpha-amino acid;
sulfoximide | EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor;
ferroptosis inducer |
mercury
Mercury: A silver metallic element that exists as a liquid at room temperature. It has the atomic symbol Hg (from hydrargyrum, liquid silver), atomic number 80, and atomic weight 200.59. Mercury is used in many industrial applications and its salts have been employed therapeutically as purgatives, antisyphilitics, disinfectants, and astringents. It can be absorbed through the skin and mucous membranes which leads to MERCURY POISONING. Because of its toxicity, the clinical use of mercury and mercurials is diminishing.. mercury(0) : Elemental mercury of oxidation state zero. | 2.21 | 1 | 0 | elemental mercury;
zinc group element atom | neurotoxin |
cadmium
Cadmium: An element with atomic symbol Cd, atomic number 48, and atomic weight 112.41. It is a metal and ingestion will lead to CADMIUM POISONING.. elemental cadmium : An element in the zinc group of the periodic table with atomic number 48, atomic mass 112, M.P. 321degreeC, and B.P. 765degreeC). An odourless, tasteless, and highly poisonous soft, ductile, lustrous metal with electropositive properties. It has eight stable isotopes: (106)Cd, (108)Cd,(110)Cd, (111)Cd, (112)Cd, (113)Cd, (114)Cd and (116)Cd, with (112)Cd and (114)Cd being the most common. | 2.01 | 1 | 0 | cadmium molecular entity;
zinc group element atom | |
sodium selenite
disodium selenite : An inorganic sodium salt composed of sodium and selenite ions in a 2:1 ratio. | 2.11 | 1 | 0 | inorganic sodium salt;
selenite salt | nutraceutical |
1-methyl-4-phenylpyridinium
1-Methyl-4-phenylpyridinium: An active neurotoxic metabolite of 1-METHYL-4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE. The compound reduces dopamine levels, inhibits the biosynthesis of catecholamines, depletes cardiac norepinephrine and inactivates tyrosine hydroxylase. These and other toxic effects lead to cessation of oxidative phosphorylation, ATP depletion, and cell death. The compound, which is related to PARAQUAT, has also been used as an herbicide.. N-methyl-4-phenylpyridinium : A pyridinium ion that is N-methylpyridinium having a phenyl substituent at the 4-position. | 2.05 | 1 | 0 | pyridinium ion | apoptosis inducer;
herbicide;
human xenobiotic metabolite;
neurotoxin |
oltipraz
oltipraz : A 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively. | 10.41 | 19 | 0 | 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 |
2-amino-3,4-dimethylimidazo(4,5-f)quinoline
2-amino-3,4-dimethylimidazo(4,5-f)quinoline: strong mutagens found in broiled food; structure given in first source | 2 | 1 | 0 | aminoquinoline | |
4-nitrobenzylthioinosine
4-nitrobenzylthioinosine: inhibitor of nucleoside transport; acts on ENT1 | 2.04 | 1 | 0 | purine nucleoside | |
methacycline
[no description available] | 2.05 | 1 | 0 | 1,2-diglyceride | |
combretastatin
combretastatin: cytotoxic principle from South African tree COMBRETUM caffrum; structure given in first source; acts at COLCHICINE site of TUBULIN | 2.13 | 1 | 0 | | |
tris(2-carboxyethyl)phosphine
tris(2-carboxyethyl)phosphine: water-soluble reagent which irreversibly reduces disulfides to thiols at room temperature & is active below neutral pH; used for quantitation of iodine and iodate. TCEP : A tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent. | 2.21 | 1 | 0 | phosphine derivative;
tricarboxylic acid | reducing agent |
rti 121
RTI 121: structure given in first source; selectively binds to dopamine transporters | 2.03 | 1 | 0 | | |
peroxynitrous acid
Peroxynitrous Acid: A potent oxidant synthesized by the cell during its normal metabolism. Peroxynitrite is formed from the reaction of two free radicals, NITRIC OXIDE and the superoxide anion (SUPEROXIDES). | 2.42 | 2 | 0 | nitrogen oxoacid | |
gamma-glutamylcysteine
L-gamma-glutamyl-L-cysteine : A molecular entity formed when L-cysteine amino group binds to the gamma-carbonyl of L-glutamic acid. | 2.02 | 1 | 0 | gamma-glutamylcysteine | Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
aflatoxin b1
Aflatoxin B1: A potent hepatotoxic and hepatocarcinogenic mycotoxin produced by the Aspergillus flavus group of fungi. It is also mutagenic, teratogenic, and causes immunosuppression in animals. It is found as a contaminant in peanuts, cottonseed meal, corn, and other grains. The mycotoxin requires epoxidation to aflatoxin B1 2,3-oxide for activation. Microsomal monooxygenases biotransform the toxin to the less toxic metabolites aflatoxin M1 and Q1.. aflatoxin B1 : An aflatoxin having a tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene skeleton with oxygen functionality at positions 1, 4 and 11. | 4.18 | 5 | 0 | aflatoxin;
aromatic ether;
aromatic ketone | carcinogenic agent;
human metabolite |
leupeptins
Leupeptins: A group of acylated oligopeptides produced by Actinomycetes that function as protease inhibitors. They have been known to inhibit to varying degrees trypsin, plasmin, KALLIKREINS, papain and the cathepsins. | 2.01 | 1 | 0 | | |
arachidonic acid
icosa-5,8,11,14-tetraenoic acid : Any icosatetraenoic acid with the double bonds at positions 5, 8, 11 and 14.. arachidonate : A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. | 2.07 | 1 | 0 | icosa-5,8,11,14-tetraenoic acid;
long-chain fatty acid;
omega-6 fatty acid | Daphnia galeata metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
human metabolite;
mouse metabolite |
resveratrol
trans-resveratrol : A resveratrol in which the double bond has E configuration. | 2.6 | 1 | 0 | resveratrol | antioxidant;
phytoalexin;
plant metabolite;
quorum sensing inhibitor;
radical scavenger |
cocaine
Cocaine: An alkaloid ester extracted from the leaves of plants including coca. It is a local anesthetic and vasoconstrictor and is clinically used for that purpose, particularly in the eye, ear, nose, and throat. It also has powerful central nervous system effects similar to the amphetamines and is a drug of abuse. Cocaine, like amphetamines, acts by multiple mechanisms on brain catecholaminergic neurons; the mechanism of its reinforcing effects is thought to involve inhibition of dopamine uptake.. cocaine : A tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. | 2.03 | 1 | 0 | benzoate ester;
methyl ester;
tertiary amino compound;
tropane alkaloid | adrenergic uptake inhibitor;
central nervous system stimulant;
dopamine uptake inhibitor;
environmental contaminant;
local anaesthetic;
mouse metabolite;
plant metabolite;
serotonin uptake inhibitor;
sodium channel blocker;
sympathomimetic agent;
vasoconstrictor agent;
xenobiotic |
benzyloxycarbonylleucyl-leucyl-leucine aldehyde
benzyloxycarbonylleucyl-leucyl-leucine aldehyde: proteasome inhibitor. N-benzyloxycarbonyl-L-leucyl-L-leucyl-L-leucinal : A tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative. | 2.01 | 1 | 0 | amino aldehyde;
carbamate ester;
tripeptide | proteasome inhibitor |
dimethyl fumarate
[no description available] | 1.97 | 1 | 0 | diester;
enoate ester;
methyl ester | antipsoriatic;
immunomodulator |
thioinosine
Thioinosine: Sulfhydryl analog of INOSINE that inhibits nucleoside transport across erythrocyte plasma membranes, and has immunosuppressive properties. It has been used similarly to MERCAPTOPURINE in the treatment of leukemia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p503) | 2.04 | 1 | 0 | | |
clostridium perfringens delta-toxin
5,6-dihydrocyclopenta-1,2-dithiole-3-thione: structure in first source | 2.76 | 3 | 0 | | |
2,2-dimethyl-5-hydroxy-1-pyrrolidinyloxy
2,2-dimethyl-5-hydroxy-1-pyrrolidinyloxy: structure given in first source | 2.05 | 1 | 0 | | |
cystine
[no description available] | 2.1 | 1 | 0 | | |
desmethylanethol trithione
desmethylanethol trithione: metabolite of anethol trithione; structure given in first source | 2.48 | 2 | 0 | | |
linoleic acid
Linoleic Acid: A doubly unsaturated fatty acid, occurring widely in plant glycosides. It is an essential fatty acid in mammalian nutrition and is used in the biosynthesis of prostaglandins and cell membranes. (From Stedman, 26th ed). linoleic acid : An octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. | 2 | 1 | 0 | octadecadienoic acid;
omega-6 fatty acid | algal metabolite;
Daphnia galeata metabolite;
plant metabolite |
calcitriol
dihydroxy-vitamin D3: as a major in vitro metabolite of 1alpha,25-dihydroxyvitamin D3, produced in primary cultures of neonatal human keratinocytes | 2.13 | 1 | 0 | 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 |
leukotriene b4
Leukotriene B4: The major metabolite in neutrophil polymorphonuclear leukocytes. It stimulates polymorphonuclear cell function (degranulation, formation of oxygen-centered free radicals, arachidonic acid release, and metabolism). (From Dictionary of Prostaglandins and Related Compounds, 1990). leukotriene B4 : A leukotriene composed of (6Z,8E,10E,14Z)-icosatetraenoic acid having (5S)- and (12R)-hydroxy substituents. It is a lipid mediator of inflammation that is generated from arachidonic acid via the 5-lipoxygenase pathway. | 2 | 1 | 0 | dihydroxy monocarboxylic acid;
hydroxy polyunsaturated fatty acid;
leukotriene;
long-chain fatty acid | human metabolite;
mouse metabolite;
plant metabolite;
vasoconstrictor agent |
vitamin d 2
Ergocalciferols: Derivatives of ERGOSTEROL formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. They differ from CHOLECALCIFEROL in having a double bond between C22 and C23 and a methyl group at C24.. vitamin D2 : A vitamin D supplement and has been isolated from alfalfa. | 2.13 | 1 | 0 | hydroxy seco-steroid;
seco-ergostane;
vitamin D | bone density conservation agent;
nutraceutical;
plant metabolite;
rodenticide |
cholecalciferol
Cholecalciferol: Derivative of 7-dehydroxycholesterol formed by ULTRAVIOLET RAYS breaking of the C9-C10 bond. It differs from ERGOCALCIFEROL in having a single bond between C22 and C23 and lacking a methyl group at C24.. calciol : A hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. | 2.13 | 1 | 0 | D3 vitamins;
hydroxy seco-steroid;
seco-cholestane;
secondary alcohol;
steroid hormone | geroprotector;
human metabolite |
paricalcitol
[no description available] | 2.13 | 1 | 0 | hydroxy seco-steroid;
seco-cholestane | antiparathyroid drug |
4-hydroxy-2-nonenal
4-hydroxy-2-nonenal: cytotoxic product from peroxidation of liver microsomal lipids; RN given refers to cpd without isomeric designation. 4-hydroxynon-2-enal : An enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position.. 4-hydroxynonenal : A monounsaturated fatty aldehyde that is nonanal that has undergone dehydrogenation to introduce a double bond at any position in the aliphatic chain and in which a hydrogen at position 4 has been replaced by a hydroxy group. | 3.13 | 5 | 0 | 4-hydroxynon-2-enal;
4-hydroxynonenal | |
fumarates
Fumarates: Compounds based on fumaric acid.. fumarate(2-) : A C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-) | 1.97 | 1 | 0 | butenedioate;
C4-dicarboxylate | human metabolite;
metabolite;
Saccharomyces cerevisiae metabolite |
cysteine
Cysteine: A thiol-containing non-essential amino acid that is oxidized to form CYSTINE.. L-cysteinium : The L-enantiomer of cysteinium.. cysteine : A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. | 2.57 | 2 | 0 | cysteinium | fundamental metabolite |
apaziquone
apaziquone: structure given in first source; RN given refers to (E)-isomer | 2.4 | 2 | 0 | indoles | |
selenium
Selenium: An element with the atomic symbol Se, atomic number 34, and atomic weight 78.97. It is an essential micronutrient for mammals and other animals but is toxic in large amounts. Selenium protects intracellular structures against oxidative damage. It is an essential component of GLUTATHIONE PEROXIDASE. | 2.02 | 1 | 0 | chalcogen;
nonmetal atom | micronutrient |
mocetinostat
mocetinostat: undergoing phase II clinical trials for treatment of cancer. mocetinostat : A benzamide obtained by formal condensation of the carboxy group of 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an orally active and isotype-selective HDAC inhibitor which exhibits antitumour activity (IC50 = 0.15, 0.29, 1.66 and 0.59 muM for HDAC1, HDAC2, HDAC3 and HDAC11). | 1.98 | 1 | 0 | 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 |
alpha-synuclein
alpha-Synuclein: A synuclein that is a major component of LEWY BODIES and plays a role in SYNUCLEINOPATHIES, neurodegeneration and neuroprotection. | 2.21 | 1 | 0 | | |
gyy 4137
GYY 4137: has vasodilator, antihypertensive and anti-inflammatory activities; structure in first source | 3.21 | 1 | 0 | organic molecular entity | |
dicumarol
Dicumarol: An oral anticoagulant that interferes with the metabolism of vitamin K. It is also used in biochemical experiments as an inhibitor of reductases. | 2.67 | 3 | 0 | hydroxycoumarin | anticoagulant;
EC 1.6.5.2 [NAD(P)H dehydrogenase (quinone)] inhibitor;
Hsp90 inhibitor;
vitamin K antagonist |
amyloid beta-peptides
amyloid beta-protein (1-40): although acutely neurotoxic in both rat & monkey cerebral cortex, neuronal degeneration in primates resembles more closely to that found in Alzheimer's disease; amino acid sequence has been determined | 2.15 | 1 | 0 | | |
guanine
[no description available] | 1.98 | 1 | 0 | 2-aminopurines;
oxopurine;
purine nucleobase | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
allopurinol
Allopurinol: A XANTHINE OXIDASE inhibitor that decreases URIC ACID production. It also acts as an antimetabolite on some simpler organisms.. allopurinol : A bicyclic structure comprising a pyrazole ring fused to a hydroxy-substituted pyrimidine ring. | 2.72 | 3 | 0 | nucleobase analogue;
organic heterobicyclic compound | antimetabolite;
EC 1.17.3.2 (xanthine oxidase) inhibitor;
gout suppressant;
radical scavenger |
thiolactomycin
thiolactomycin: from actinomycetes; structure given in first source | 2.02 | 1 | 0 | | |
2,3-dihydro-2-(n(7)-guanyl)-3-hydroxyaflatoxin b1
2,3-dihydro-2-(N(7)-guanyl)-3-hydroxyaflatoxin B1: aflatoxin-guanine adduct in urine of aflatoxin B1 treated rats; RN given refers to (6aS-(6aalpha,8beta,9alpha,9aalpha))-isomer | 1.98 | 1 | 0 | | |