| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
n-carbamoyl-beta-alanine
N-carbamoyl-beta-alanine: RN given refers to parent cpd. N-carbamoyl-beta-alanine : A beta-alanine derivative that is propionic acid bearing a ureido group at position 3. | 2.13 | 1 | 0 | beta-alanine derivative | metabolite;
mouse metabolite |
acetic acid
Acetic Acid: Product of the oxidation of ethanol and of the destructive distillation of wood. It is used locally, occasionally internally, as a counterirritant and also as a reagent. (Stedman, 26th ed). acetic acid : A simple monocarboxylic acid containing two carbons. | 2.84 | 4 | 0 | monocarboxylic acid | antimicrobial food preservative;
Daphnia magna metabolite;
food acidity regulator;
protic solvent |
beta-alanine
[no description available] | 2.13 | 1 | 0 | amino acid zwitterion;
beta-amino acid | agonist;
fundamental metabolite;
human metabolite;
inhibitor;
neurotransmitter |
chlorine
chloride : A halide anion formed when chlorine picks up an electron to form an an anion. | 2.15 | 1 | 0 | halide anion;
monoatomic chlorine | cofactor;
Escherichia coli metabolite;
human metabolite |
4-aminophenol
4-aminophenol: RN given refers to parent cpd. 4-aminophenol : An amino phenol (one of the three possible isomers) which has the single amino substituent located para to the phenolic -OH group. | 2.03 | 1 | 0 | aminophenol | allergen;
metabolite |
iodine
Iodine: A nonmetallic element of the halogen group that is represented by the atomic symbol I, atomic number 53, and atomic weight of 126.90. It is a nutritionally essential element, especially important in thyroid hormone synthesis. In solution, it has anti-infective properties and is used topically.. diiodine : Molecule comprising two covalently bonded iodine atoms with overall zero charge.. | 1.93 | 1 | 0 | diatomic iodine | nutrient |
nickel
Nickel: A trace element with the atomic symbol Ni, atomic number 28, and atomic weight 58.69. It is a cofactor of the enzyme UREASE.. nickel ion : A nickel atom having a net electric charge.. nickel atom : Chemical element (nickel group element atom) with atomic number 28. | 2.08 | 1 | 0 | metal allergen;
nickel group element atom | epitope;
micronutrient |
niacinamide
nicotinamide : A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. | 1.94 | 1 | 0 | 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 |
niacin
Niacin: A water-soluble vitamin of the B complex occurring in various animal and plant tissues. It is required by the body for the formation of coenzymes NAD and NADP. It has PELLAGRA-curative, vasodilating, and antilipemic properties.. vitamin B3 : Any member of a group of vitamers that belong to the chemical structural class called pyridines that exhibit biological activity against vitamin B3 deficiency. Vitamin B3 deficiency causes a condition known as pellagra whose symptoms include depression, dermatitis and diarrhea. The vitamers include nicotinic acid and nicotinamide (and their ionized and salt forms).. nicotinic acid : A pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. | 2.63 | 3 | 0 | 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 |
4-nitrophenol
4-nitrophenol: RN given refers to parent cpd. mononitrophenol : A nitrophenol that is phenol carrying a single nitro substituent at unspecified position.. 4-nitrophenol : A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. | 2.03 | 1 | 0 | 4-nitrophenols | human xenobiotic metabolite;
mouse metabolite |
phenol
[no description available] | 2.41 | 2 | 0 | phenols | antiseptic drug;
disinfectant;
human xenobiotic metabolite;
mouse metabolite |
pyridine
azine : An organonitrogen compound of general structure RCH=N-N=CHR or RR'C=N-N=CRR'. | 1.99 | 1 | 0 | azaarene;
mancude organic heteromonocyclic parent;
monocyclic heteroarene;
pyridines | environmental contaminant;
NMR chemical shift reference compound |
2,4-dinitrophenol
2,4-Dinitrophenol: A toxic dye, chemically related to trinitrophenol (picric acid), used in biochemical studies of oxidative processes where it uncouples oxidative phosphorylation. It is also used as a metabolic stimulant. (Stedman, 26th ed). dinitrophenol : Members of the class of nitrophenol carrying two nitro substituents.. 2,4-dinitrophenol : A dinitrophenol having the nitro groups at the 2- and 4-positions. | 2.03 | 1 | 0 | dinitrophenol | allergen;
antiseptic drug;
bacterial xenobiotic metabolite;
geroprotector;
oxidative phosphorylation inhibitor |
chloroquine
Chloroquine: The prototypical antimalarial agent with a mechanism that is not well understood. It has also been used to treat rheumatoid arthritis, systemic lupus erythematosus, and in the systemic therapy of amebic liver abscesses.. chloroquine : An aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. | 2.05 | 1 | 0 | aminoquinoline;
organochlorine compound;
secondary amino compound;
tertiary amino compound | anticoronaviral agent;
antimalarial;
antirheumatic drug;
autophagy inhibitor;
dermatologic drug |
guanidine
Guanidine: A strong organic base existing primarily as guanidium ions at physiological pH. It is found in the urine as a normal product of protein metabolism. It is also used in laboratory research as a protein denaturant. (From Martindale, the Extra Pharmacopoeia, 30th ed and Merck Index, 12th ed) It is also used in the treatment of myasthenia and as a fluorescent probe in HPLC.. guanidine : An aminocarboxamidine, the parent compound of the guanidines. | 2.04 | 1 | 0 | carboxamidine;
guanidines;
one-carbon compound | |
metformin
Metformin: A biguanide hypoglycemic agent used in the treatment of non-insulin-dependent diabetes mellitus not responding to dietary modification. Metformin improves glycemic control by improving insulin sensitivity and decreasing intestinal absorption of glucose. (From Martindale, The Extra Pharmacopoeia, 30th ed, p289). metformin : A member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1. | 2.13 | 1 | 0 | guanidines | environmental contaminant;
geroprotector;
hypoglycemic agent;
xenobiotic |
propyliodone
Propyliodone: Radiopaque medium usually in oil; used in bronchography. | 2.62 | 3 | 0 | organic molecular entity | |
pyrimethamine
Maloprim: contains above 2 cpds | 2.05 | 1 | 0 | aminopyrimidine;
monochlorobenzenes | antimalarial;
antiprotozoal drug;
EC 1.5.1.3 (dihydrofolate reductase) inhibitor |
zinc chloride
zinc chloride: RN given refers to parent cpd. zinc dichloride : A compound of zinc and chloride ions in the ratio 1:2. It exists in four crystalline forms, in each of which the Zn(2+) ions are trigonal planar coordinated to four chloride ions. | 2.15 | 1 | 0 | inorganic chloride;
zinc molecular entity | astringent;
disinfectant;
EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor;
Lewis acid |
alanine
Alanine: A non-essential amino acid that occurs in high levels in its free state in plasma. It is produced from pyruvate by transamination. It is involved in sugar and acid metabolism, increases IMMUNITY, and provides energy for muscle tissue, BRAIN, and the CENTRAL NERVOUS SYSTEM.. alanine : An alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2. | 1.98 | 1 | 0 | alanine zwitterion;
alanine;
L-alpha-amino acid;
proteinogenic amino acid;
pyruvate family amino acid | EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor;
fundamental metabolite |
tyrosine
Tyrosine: A non-essential amino acid. In animals it is synthesized from PHENYLALANINE. It is also the precursor of EPINEPHRINE; THYROID HORMONES; and melanin.. tyrosine : An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. | 2.03 | 1 | 0 | amino acid zwitterion;
erythrose 4-phosphate/phosphoenolpyruvate family amino acid;
L-alpha-amino acid;
proteinogenic amino acid;
tyrosine | EC 1.3.1.43 (arogenate dehydrogenase) inhibitor;
fundamental metabolite;
micronutrient;
nutraceutical |
2-nitrophenol
nitrophenol : Any member of the class of phenols or substituted phenols carrying at least 1 nitro group. | 2.03 | 1 | 0 | 2-nitrophenols | |
salicylaldehyde
o-hydroxybenzaldehyde: structure in first source | 7.25 | 1 | 0 | hydroxybenzaldehyde | nematicide;
plant metabolite |
3-hydroxypyridine
3-hydroxypyridine: RN given refeirs to parent cpd. 3-pyridinol : A monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant. | 3.08 | 5 | 0 | monohydroxypyridine | |
diethylamine
[no description available] | 1.92 | 1 | 0 | secondary aliphatic amine | |
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. | 2.08 | 1 | 0 | pyrrole;
secondary amine | |
chelidamic acid
[no description available] | 2.1 | 1 | 0 | | |
2-hydroxypyridine
hydroxypyridine : Any member of the class of pyridines with at least one hydroxy substituent.. pyridin-2-ol : A monohydroxypyridine that is pyridine substituted by a hydroxy group at position 2. | 3.12 | 5 | 0 | monohydroxypyridine | plant metabolite |
benzo(h)quinoline
[no description available] | 2.05 | 1 | 0 | | |
adamantane
Adamantane: A tricyclo bridged hydrocarbon. | 2.13 | 1 | 0 | adamantanes;
polycyclic alkane | |
4-fluorophenol
4-fluorophenol: structure given in first source. 4-fluorophenol : A fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. | 2.03 | 1 | 0 | fluorophenol;
monofluorobenzenes | |
3-nitrophenol
[no description available] | 2.03 | 1 | 0 | 3-nitrophenols | |
pyridine n-oxide
pyridine N-oxide: RN given refers to parent cpd. pyridine N-oxide : The pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil. | 2.68 | 3 | 0 | pyridine N-oxides | drug metabolite |
4-cyanophenol
4-cyanophenol: reversible monoamine oxidase inhibitor | 2.03 | 1 | 0 | phenols | EC 1.4.3.4 (monoamine oxidase) inhibitor |
malononitrile dimer
Malononitrile dimer: has antithyroid activity; inhibits conversion of monoiodotyrosine to diiodotyrosine | 7.25 | 1 | 0 | | |
d-alpha tocopherol
Vitamin E: A generic descriptor for all TOCOPHEROLS and TOCOTRIENOLS that exhibit ALPHA-TOCOPHEROL activity. By virtue of the phenolic hydrogen on the 2H-1-benzopyran-6-ol nucleus, these compounds exhibit varying degree of antioxidant activity, depending on the site and number of methyl groups and the type of ISOPRENOIDS.. tocopherol : A collective name for a group of closely related lipids that contain a chroman-6-ol nucleus substituted at position 2 by a methyl group and by a saturated hydrocarbon chain consisting of three isoprenoid units. They are designated as alpha-, beta-, gamma-, and delta-tocopherol depending on the number and position of additional methyl substituents on the aromatic ring. Tocopherols occur in vegetable oils and vegetable oil products, almost exclusively with R,R,R configuration. Tocotrienols differ from tocopherols only in having three double bonds in the hydrocarbon chain.. vitamin E : Any member of a group of fat-soluble chromanols that exhibit biological activity against vitamin E deficiency. The vitamers in this class consists of a chroman-6-ol core which is substituted at position 2 by a methyl group and (also at position 2) either a saturated or a triply-unsaturated hydrocarbon chain consisting of three isoprenoid units. The major function of vitamin E is to act as a natural antioxidant by scavenging free radicals and molecular oxygen.. (R,R,R)-alpha-tocopherol : An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. | 2.07 | 1 | 0 | alpha-tocopherol | algal metabolite;
antiatherogenic agent;
anticoagulant;
antioxidant;
antiviral agent;
EC 2.7.11.13 (protein kinase C) inhibitor;
immunomodulator;
micronutrient;
nutraceutical;
plant metabolite |
palladium
Palladium: A chemical element having an atomic weight of 106.4, atomic number of 46, and the symbol Pd. It is a white, ductile metal resembling platinum, and following it in abundance and importance of applications. It is used in dentistry in the form of gold, silver, and copper alloys.. palladium : Chemical element (nickel group element atom) with atomic number 46. | 7.05 | 1 | 0 | metal allergen;
nickel group element atom;
platinum group metal atom | |
rhodium
Rhodium: A hard and rare metal of the platinum group, atomic number 45, atomic weight 102.905, symbol Rh.. rhodium atom : A cobalt group element atom of atomic number 45. | 2.15 | 1 | 0 | cobalt group element atom | |
phenyl acetate
phenyl acetate: The ester formed between phenol and acetic acid. Don't confuse with phenylacetic acid derivatives listed under PHENYLACETATES.. phenyl acetate : An acetate ester obtained by the formal condensation of phenol with acetic acid. | 3.03 | 5 | 0 | benzenes;
phenyl acetates | |
4-trifluoromethylphenol
4-trifluoromethylphenol: metabolite of fluoxetine; structure in first source. 4-(trifluoromethyl)phenol : A member of the class of (trifluoromethyl)benzenes that is p-cresol in which the methyl group is perfluorinated. It is a metabolite of the drug fluoxetine. | 2.03 | 1 | 0 | (trifluoromethyl)benzenes;
phenols | drug metabolite;
marine xenobiotic metabolite |
3-fluorotyrosine
3-fluorotyrosine: RN given refers to cpd without isomeric designation | 2.03 | 1 | 0 | fluoroamino acid;
fluorophenol;
non-proteinogenic alpha-amino acid;
tyrosine derivative | |
artesunic acid
[no description available] | 2.05 | 1 | 0 | | |
5-methoxy-1,2-dimethyl-3-((4-nitrophenoxy)methyl)indole-4,7-dione
5-methoxy-1,2-dimethyl-3-((4-nitrophenoxy)methyl)indole-4,7-dione: structure in first source | 2.03 | 1 | 0 | | |
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. | 2.03 | 1 | 0 | cysteinium | fundamental metabolite |
thiazole orange
thiazole orange: structure given in first source. thiazole orange : A cyanine dye comprising the thiazole orange cation [1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium] with the p-tosylate counterion. | 2.05 | 1 | 0 | cyanine dye | fluorochrome |
vildagliptin
[no description available] | 2.13 | 1 | 0 | amino acid amide | |
himeic acid a
himeic acid A: structure in first source | 2.08 | 1 | 0 | | |
cerulomycin
cerulomycin: from Streptomyces caeruleus; structure given in first source; RN given refers to (E)-isomer. caerulomycin A : A pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. | 2.05 | 1 | 0 | aldoxime;
aromatic ether;
bipyridines;
pyridine alkaloid | antineoplastic agent;
bacterial metabolite;
marine metabolite |