| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
acetaldehyde
Acetaldehyde: A colorless, flammable liquid used in the manufacture of acetic acid, perfumes, and flavors. It is also an intermediate in the metabolism of alcohol. It has a general narcotic action and also causes irritation of mucous membranes. Large doses may cause death from respiratory paralysis.. acetaldehyde : The aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke.. aldehyde : A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group.. acetyl group : A group, formally derived from acetic acid by dehydroxylation, which is fundamental to the biochemistry of all forms of life. When bound to coenzyme A, it is central to the metabolism of carbohydrates and fats. | 2.38 | 2 | 0 | aldehyde | carcinogenic agent;
EC 3.5.1.4 (amidase) inhibitor;
electron acceptor;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
mutagen;
oxidising agent;
Saccharomyces cerevisiae metabolite;
teratogenic agent |
acetamide
acetimidic acid : A carboximidic acid that is acetic acid in which the carbonyl oxygen is replaced by an imino group. | 2.15 | 1 | 0 | acetamides;
carboximidic acid;
monocarboxylic acid amide;
N-acylammonia | |
acetone
methyl ketone : A ketone of formula RC(=O)CH3 (R =/= H). | 2.38 | 2 | 0 | ketone body;
methyl ketone;
propanones;
volatile organic compound | EC 3.5.1.4 (amidase) inhibitor;
human metabolite;
polar aprotic solvent |
benzaldehyde
[no description available] | 1.96 | 1 | 0 | benzaldehydes | EC 3.1.1.3 (triacylglycerol lipase) inhibitor;
EC 3.5.5.1 (nitrilase) inhibitor;
flavouring agent;
fragrance;
odorant receptor agonist;
plant metabolite |
benzyl alcohol
Benzyl Alcohol: A colorless liquid with a sharp burning taste and slight odor. It is used as a local anesthetic and to reduce pain associated with LIDOCAINE injection. Also, it is used in the manufacture of other benzyl compounds, as a pharmaceutic aid, and in perfumery and flavoring.. hydroxytoluene : Any member of the class of toluenes carrying one or more hydroxy substituents.. benzyl alcohol : An aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent.. aromatic alcohol : Any alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring.. aromatic primary alcohol : Any primary alcohol in which the alcoholic hydroxy group is attached to a carbon which is itself bonded to an aromatic ring. | 1.96 | 1 | 0 | benzyl alcohols | antioxidant;
fragrance;
metabolite;
solvent |
methane
Methane: The simplest saturated hydrocarbon. It is a colorless, flammable gas, slightly soluble in water. It is one of the chief constituents of natural gas and is formed in the decomposition of organic matter. (Grant & Hackh's Chemical Dictionary, 5th ed). methane : A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC). | 2.17 | 1 | 0 | alkane;
gas molecular entity;
mononuclear parent hydride;
one-carbon compound | bacterial metabolite;
fossil fuel;
greenhouse gas |
chlorine
chloride : A halide anion formed when chlorine picks up an electron to form an an anion. | 1.99 | 1 | 0 | halide anion;
monoatomic chlorine | cofactor;
Escherichia coli metabolite;
human metabolite |
octane
Octanes: Eight-carbon saturated hydrocarbon group of the methane series. Include isomers and derivatives.. octane : A straight chain alkane composed of 8 carbon atoms. | 1.97 | 1 | 0 | alkane | xenobiotic |
imidazole
imidazole: RN given refers to parent cpd. 1H-imidazole : An imidazole tautomer which has the migrating hydrogen at position 1. | 1.99 | 1 | 0 | imidazole | |
pyrazole
1H-pyrazole : The 1H-tautomer of pyrazole. | 2.37 | 2 | 0 | pyrazole | |
tetramethylene sulfoxide
[no description available] | 2.37 | 2 | 0 | tetrahydrothiophenes | |
decanoic acid
decanoate : A fatty acid anion 10:0 that is the conjugate base of decanoic acid.. decanoic acid : A C10, straight-chain saturated fatty acid. | 1.99 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
anti-inflammatory agent;
antibacterial agent;
human metabolite;
plant metabolite;
volatile oil component |
pentetic acid
Pentetic Acid: An iron chelating agent with properties like EDETIC ACID. DTPA has also been used as a chelator for other metals, such as plutonium. | 1.97 | 1 | 0 | pentacarboxylic acid | copper chelator |
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. | 1.98 | 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 |
fomepizole
Fomepizole: A pyrazole and competitive inhibitor of ALCOHOL DEHYDROGENASE that is used for the treatment of poisoning by ETHYLENE GLYCOL or METHANOL.. fomepizole : A member of the class of pyrazoles that is 1H-pyrazole substituted by a methyl group at position 4. | 2.37 | 2 | 0 | pyrazoles | antidote;
EC 1.1.1.1 (alcohol dehydrogenase) inhibitor;
protective agent |
hydroxyurea
[no description available] | 3.79 | 2 | 1 | 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 |
indomethacin
Indomethacin: A non-steroidal anti-inflammatory agent (NSAID) that inhibits CYCLOOXYGENASE, which is necessary for the formation of PROSTAGLANDINS and other AUTACOIDS. It also inhibits the motility of POLYMORPHONUCLEAR LEUKOCYTES.. indometacin : A member of the class of indole-3-acetic acids that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methyl, and methoxy groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. | 1.97 | 1 | 0 | aromatic ether;
indole-3-acetic acids;
monochlorobenzenes;
N-acylindole | analgesic;
drug metabolite;
EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor;
environmental contaminant;
gout suppressant;
non-steroidal anti-inflammatory drug;
xenobiotic metabolite;
xenobiotic |
iodoacetamide
[no description available] | 1.96 | 1 | 0 | | |
entinostat
[no description available] | 2.01 | 1 | 0 | benzamides;
carbamate ester;
primary amino compound;
pyridines;
substituted aniline | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor |
ethylmaleimide
Ethylmaleimide: A sulfhydryl reagent that is widely used in experimental biochemical studies. | 1.97 | 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 |
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. | 2.38 | 2 | 0 | barbiturates | anticonvulsant;
drug allergen;
excitatory amino acid antagonist;
sedative |
vorinostat
Vorinostat: A hydroxamic acid and anilide derivative that acts as a HISTONE DEACETYLASE inhibitor. It is used in the treatment of CUTANEOUS T-CELL LYMPHOMA and SEZARY SYNDROME.. vorinostat : A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL). | 2.01 | 1 | 0 | dicarboxylic acid diamide;
hydroxamic acid | antineoplastic agent;
apoptosis inducer;
EC 3.5.1.98 (histone deacetylase) inhibitor |
diethyl sulfoxide
[no description available] | 1.96 | 1 | 0 | | |
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. | 2.38 | 2 | 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 |
arginine
Arginine: An essential amino acid that is physiologically active in the L-form.. arginine : An alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. | 3.77 | 3 | 0 | arginine;
glutamine family amino acid;
L-alpha-amino acid;
proteinogenic amino acid | biomarker;
Escherichia coli metabolite;
micronutrient;
mouse metabolite;
nutraceutical |
trifluoroethanol
Trifluoroethanol: A non-aqueous co-solvent that serves as tool to study protein folding. It is also used in various pharmaceutical, chemical and engineering applications. | 1.96 | 1 | 0 | fluoroalcohol | |
propionamide
[no description available] | 2.15 | 1 | 0 | monocarboxylic acid amide;
primary fatty amide | |
acrylamide
[no description available] | 1.96 | 1 | 0 | acrylamides;
N-acylammonia;
primary carboxamide | alkylating agent;
carcinogenic agent;
Maillard reaction product;
mutagen;
neurotoxin |
chloroacetamide
[no description available] | 1.96 | 1 | 0 | | |
methacrylamide
[no description available] | 1.96 | 1 | 0 | acrylamides;
primary carboxamide | |
2-phenylacetamide
2-phenylacetamide: structure. 2-phenylacetamide : A monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. | 1.96 | 1 | 0 | monocarboxylic acid amide | mouse metabolite |
cyclohexanone
[no description available] | 1.97 | 1 | 0 | cyclohexanones | human xenobiotic metabolite |
thiophenes
Thiophenes: A monocyclic heteroarene furan in which the oxygen atom is replaced by a sulfur.. thiophenes : Compounds containing at least one thiophene ring. | 1.97 | 1 | 0 | mancude organic heteromonocyclic parent;
monocyclic heteroarene;
thiophenes;
volatile organic compound | non-polar solvent |
copper phthalocyanine
copper phthalocyanine: structure. copper(II) phthalocyanine : A metallophthalocyanine that is copper(2+) forming a coordination complex with phthalocyanine. It is a synthetic blue pigment which is used as a colorant in paints and dyes. | 1.97 | 1 | 0 | | |
azacitidine
Azacitidine: A pyrimidine analogue that inhibits DNA methyltransferase, impairing DNA methylation. It is also an antimetabolite of cytidine, incorporated primarily into RNA. Azacytidine has been used as an antineoplastic agent.. 5-azacytidine : An N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia. | 2.01 | 1 | 0 | N-glycosyl-1,3,5-triazine;
nucleoside analogue | antineoplastic agent |
2,2,4-trimethylpentane
2,2,4-trimethylpentane: nephrotoxic. isooctane : An alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. | 1.97 | 1 | 0 | alkane;
volatile organic compound | fuel additive;
nephrotoxin;
non-polar solvent |
isovaleramide
isovaleramide: inhibits liver alcohol dehydrogenases | 1.96 | 1 | 0 | | |
docusate
Dioctyl Sulfosuccinic Acid: All-purpose surfactant, wetting agent, and solubilizer used in the drug, cosmetics, and food industries. It has also been used in laxatives and as cerumenolytics. It is usually administered as either the calcium, potassium, or sodium salt. | 1.97 | 1 | 0 | diester;
organosulfonic acid | |
fluoroacetamide
2-fluoroacetamide : Acetamide substituted at C-2 by a fluorine atom. | 1.96 | 1 | 0 | 2-fluoroacetamides | |
2-piperidone
2-piperidone: structure given in first source. piperidin-2-one : A delta-lactam that is piperidine which is substituted by an oxo group at position 2. | 1.96 | 1 | 0 | delta-lactam;
piperidones | EC 1.2.1.88 (L-glutamate gamma-semialdehyde dehydrogenase) inhibitor |
2,2-dichloroacetamide
[no description available] | 1.96 | 1 | 0 | | |
cyclohexamethylene carbamide
cyclohexamethylene carbamide: structure | 1.96 | 1 | 0 | | |
methyl phenyl sulfoxide
(methylsulfinyl)benzene : A sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. | 1.96 | 1 | 0 | benzenes;
sulfoxide | |
3-methylpyrazole
3-methylpyrazole: methyl can be in 3 or 5 position | 1.97 | 1 | 0 | | |
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. | 1.99 | 1 | 0 | cadmium molecular entity;
zinc group element atom | |
camptothecin
NSC 100880: carboxylate (opened lactone) form of camptothecin; RN refers to (S)-isomer; structure given in first source | 2.17 | 1 | 0 | delta-lactone;
pyranoindolizinoquinoline;
quinoline alkaloid;
tertiary alcohol | antineoplastic agent;
EC 5.99.1.2 (DNA topoisomerase) inhibitor;
genotoxin;
plant metabolite |
deuterium
Deuterium: The stable isotope of hydrogen. It has one neutron and one proton in the nucleus. | 2.38 | 2 | 0 | dihydrogen | |
tiletamine hydrochloride
Cyclohexanones: Cyclohexane ring substituted by one or more ketones in any position.. cyclohexanones : Any alicyclic ketone based on a cyclohexane skeleton and its substituted derivatives thereof. | 1.97 | 1 | 0 | | |
indium phosphide
indium phosphide: molecular formula - InP | 2.21 | 1 | 0 | | |
azides
Azides: Organic or inorganic compounds that contain the -N3 group.. azide : Any nitrogen molecular entity containing the group -N3. | 1.97 | 1 | 0 | pseudohalide anion | mitochondrial respiratory-chain inhibitor |
paclitaxel
Taxus: Genus of coniferous yew trees or shrubs, several species of which have medicinal uses. Notable is the Pacific yew, Taxus brevifolia, which is used to make the anti-neoplastic drug taxol (PACLITAXEL). | 2 | 1 | 0 | taxane diterpenoid;
tetracyclic diterpenoid | antineoplastic agent;
human metabolite;
metabolite;
microtubule-stabilising agent |
trichloroacetamide
[no description available] | 1.96 | 1 | 0 | | |
trifluoroacetamide
[no description available] | 1.96 | 1 | 0 | | |
3-chloropropionamide
3-chloropropionamide: structure in first source | 1.96 | 1 | 0 | | |
cyclopropanecarboxamide
cyclopropylcarboxamide : Carboxamides RC(=O)NR'R'' where R is a cyclopropyl group. | 1.96 | 1 | 0 | cyclopropylcarboxamide | |
n-benzylformamide
[no description available] | 1.96 | 1 | 0 | formamides | |
hc toxin
HC toxin: maize host-specific toxin isolated from culture filtrates of Helminthosporium carbonum (cochliobolus). HC toxin : A homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues. | 2.01 | 1 | 0 | homodetic cyclic peptide;
tetrapeptide | antineoplastic agent;
EC 3.5.1.98 (histone deacetylase) inhibitor;
metabolite;
phytotoxin |
docetaxel anhydrous
Docetaxel: A semisynthetic analog of PACLITAXEL used in the treatment of locally advanced or metastatic BREAST NEOPLASMS and NON-SMALL CELL LUNG CANCER.. docetaxel anhydrous : A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. | 2 | 1 | 0 | secondary alpha-hydroxy ketone;
tetracyclic diterpenoid | antimalarial;
antineoplastic agent;
photosensitizing agent |
hydroxyl radical
Hydroxyl Radical: The univalent radical OH. Hydroxyl radical is a potent oxidizing agent. | 2.31 | 1 | 0 | oxygen hydride;
oxygen radical;
reactive oxygen species | |
sb 203580
[no description available] | 2.01 | 1 | 0 | imidazoles;
monofluorobenzenes;
pyridines;
sulfoxide | EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor;
EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor;
geroprotector;
Hsp90 inhibitor;
neuroprotective agent |
trichostatin a
trichostatin A: chelates zinc ion in the active site of histone deacetylases, resulting in preventing histone unpacking so DNA is less available for transcription; do not confuse with TRICHOSANTHIN which is a protein; found in STREPTOMYCES | 2.01 | 1 | 0 | antibiotic antifungal agent;
hydroxamic acid;
trichostatin | bacterial metabolite;
EC 3.5.1.98 (histone deacetylase) inhibitor;
geroprotector |
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. | 2.17 | 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 |
thiosemicarbazide
thiosemicarbazide: glutamate decarboxylase antagonist; structure given in first source. hydrazinecarbothioamide : A member of the class of thioureas that is thiourea in which a hydrogen of one of the amino groups is replaced by an amino group. | 1.96 | 1 | 0 | hydrazines;
thiocarboxamide;
thioureas | |
thiourea
Thiourea: A photographic fixative used also in the manufacture of resins. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), this substance may reasonably be anticipated to be a carcinogen (Merck Index, 9th ed). Many of its derivatives are ANTITHYROID AGENTS and/or FREE RADICAL SCAVENGERS.. thiourea : The simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur. | 2.37 | 2 | 0 | one-carbon compound;
thioureas;
ureas | antioxidant;
chromophore |
1,1-diphenyl-2-picrylhydrazyl
1,1-diphenyl-2-picrylhydrazyl: A diphenyl picrate; the ability to decolorize this stable radical indicates reactivity of tested compounds (Banda, Anal Chem 46:1772-7 1974) | 2.31 | 1 | 0 | | |
acetaldehyde oxime
acetaldehyde oxime: structure. (E)-acetaldehyde oxime : The (E)-stereoisomer of acetaldehyde oxime.. acetaldehyde oxime : An aldoxime derived from acetaldehyde. | 1.97 | 1 | 0 | acetaldehyde oxime | |
indium
Indium: A metallic element, atomic number 49, atomic weight 114.818, symbol In. It is named from its blue line in the spectrum.. indium atom : A metallic element first identified and named from the brilliant indigo (Latin indicum) blue line in its flame spectrum. | 2.21 | 1 | 0 | boron group element atom | |
goniothalamin
goniothalamin: has antineoplastic activity; structure given in first source | 2.21 | 1 | 0 | | |
losartan potassium
Erythropoietin: Glycoprotein hormone, secreted chiefly by the KIDNEY in the adult and the LIVER in the FETUS, that acts on erythroid stem cells of the BONE MARROW to stimulate proliferation and differentiation. | 3.79 | 2 | 1 | | |
pituitrin
Pituitrin: A substance or extract from the neurohypophysis (PITUITARY GLAND, POSTERIOR). | 1.97 | 1 | 0 | | |
nad
NAD(1-) : An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. | 3.23 | 6 | 0 | organophosphate oxoanion | cofactor;
human metabolite;
hydrogen acceptor;
Saccharomyces cerevisiae metabolite |
arginine butyrate
arginine butyrate: protects against lethal effect of encelphalomyocarditis virus in mice; also used to administer butyrate to stimulate globin gene expression in beta-thalassemia and sickle cell anemia | 3.77 | 3 | 0 | | |
apicidin
apicidin: structure in first source | 2.01 | 1 | 0 | | |