| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
benzaldehyde
[no description available] | 2.1 | 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 |
coumarin
2H-chromen-2-one: coumarin derivative | 2.21 | 1 | 0 | coumarins | fluorescent dye;
human metabolite;
plant metabolite |
indole
[no description available] | 2.02 | 1 | 0 | indole;
polycyclic heteroarene | Escherichia coli metabolite |
indoleacetic acid
indoleacetic acid: RN given refers to unlabeled parent cpd; structure in Merck Index, 9th ed, #4841. auxin : Any of a group of compounds, both naturally occurring and synthetic, that induce cell elongation in plant stems (from Greek alphaupsilonxialphanuomega, "to grow").. indole-3-acetic acid : A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group. | 2.69 | 3 | 0 | indole-3-acetic acids;
monocarboxylic acid | auxin;
human metabolite;
mouse metabolite;
plant hormone;
plant 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.. | 2.1 | 1 | 0 | diatomic iodine | nutrient |
kynurenine
Kynurenine: A metabolite of the essential amino acid tryptophan metabolized via the tryptophan-kynurenine pathway.. kynurenine : A ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group. | 2.66 | 3 | 0 | aromatic ketone;
non-proteinogenic alpha-amino acid;
substituted aniline | human metabolite |
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: A member of the class of 4-nitrophenols that is phenol in which the hydrogen that is para to the hydroxy group has been replaced by a nitro group. | 2.21 | 1 | 0 | 4-nitrophenols | human xenobiotic metabolite;
mouse metabolite |
2-hydroxyphenethylamine
2-amino-1-phenylethanol: structure in first source | 2.47 | 2 | 0 | phenylethanolamines | human metabolite |
phenethylamine
phenethylamine: RN given refers to parent cpd; structure in Merck Index, 9th ed, #7016. 2-phenylethylamine : A phenylethylamine having the phenyl substituent at the 2-position. | 1.96 | 1 | 0 | alkaloid;
aralkylamine;
phenylethylamine | Escherichia coli metabolite;
human metabolite;
mouse metabolite |
carbamazepine
Carbamazepine: A dibenzazepine that acts as a sodium channel blocker. It is used as an anticonvulsant for the treatment of grand mal and psychomotor or focal SEIZURES. It may also be used in the management of BIPOLAR DISORDER, and has analgesic properties.. carbamazepine : A dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant. | 2.02 | 1 | 0 | dibenzoazepine;
ureas | analgesic;
anticonvulsant;
antimanic drug;
drug allergen;
EC 3.5.1.98 (histone deacetylase) inhibitor;
environmental contaminant;
glutamate transporter activator;
mitogen;
non-narcotic analgesic;
sodium channel blocker;
xenobiotic |
4-cresol
4-cresol: RN given refers to parent cpd. p-cresol : A cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. | 2.02 | 1 | 0 | cresol | Escherichia coli metabolite;
human metabolite;
uremic toxin |
amphetamine
Amphetamine: A powerful central nervous system stimulant and sympathomimetic. Amphetamine has multiple mechanisms of action including blocking uptake of adrenergics and dopamine, stimulation of release of monamines, and inhibiting monoamine oxidase. Amphetamine is also a drug of abuse and a psychotomimetic. The l- and the d,l-forms are included here. The l-form has less central nervous system activity but stronger cardiovascular effects. The d-form is DEXTROAMPHETAMINE.. 1-phenylpropan-2-amine : A primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group.. amphetamine : A racemate comprising equimolar amounts of (R)-amphetamine (also known as levamphetamine or levoamphetamine) and (S)-amphetamine (also known as dexamfetamine or dextroamphetamine. | 1.96 | 1 | 0 | primary amine | |
ethoxyresorufin
ethoxyresorufin: structure | 2.21 | 1 | 0 | phenoxazine | |
clorgyline
Clorgyline: An antidepressive agent and monoamine oxidase inhibitor related to PARGYLINE.. clorgyline : An aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was formerly used as an antidepressant. | 2.1 | 1 | 0 | aromatic ether;
dichlorobenzene;
terminal acetylenic compound;
tertiary amino compound | antidepressant;
EC 1.4.3.4 (monoamine oxidase) inhibitor |
sulfamethoxazole
Sulfamethoxazole: A bacteriostatic antibacterial agent that interferes with folic acid synthesis in susceptible bacteria. Its broad spectrum of activity has been limited by the development of resistance. (From Martindale, The Extra Pharmacopoeia, 30th ed, p208). sulfamethoxazole : An isoxazole (1,2-oxazole) compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 3-position. | 2.05 | 1 | 0 | isoxazoles;
substituted aniline;
sulfonamide antibiotic;
sulfonamide | antibacterial agent;
antiinfective agent;
antimicrobial agent;
drug allergen;
EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor;
EC 2.5.1.15 (dihydropteroate synthase) inhibitor;
environmental contaminant;
epitope;
P450 inhibitor;
xenobiotic |
tyramine
[no description available] | 1.97 | 1 | 0 | monoamine molecular messenger;
primary amino compound;
tyramines | EC 3.1.1.8 (cholinesterase) inhibitor;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
neurotransmitter |
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. | 1.98 | 1 | 0 | mitomycin | alkylating agent;
antineoplastic agent |
phenylethyl alcohol
Phenylethyl Alcohol: An antimicrobial, antiseptic, and disinfectant that is used also as an aromatic essence and preservative in pharmaceutics and perfumery.. 2-phenylethanol : A primary alcohol that is ethanol substituted by a phenyl group at position 2. | 2.02 | 1 | 0 | benzenes;
primary alcohol | Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite |
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. | 2.65 | 3 | 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 |
linalool
linalool: RN given refers to parent cpd without isomeric designation; structure. linalool : A monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum. | 2.31 | 1 | 0 | monoterpenoid;
tertiary alcohol | antimicrobial agent;
fragrance;
plant metabolite;
volatile oil component |
skatole
[no description available] | 3.4 | 6 | 0 | methylindole | human metabolite;
mammalian metabolite |
isatin
tribulin: endogenous MONOAMINE OXIDASE inhibitory activity extractable into ethyl acetate found in brain and many mammalian tissues and fluids; ISATIN is a major component; produced in excess following alcohol withdrawal; | 2.49 | 2 | 0 | indoledione | EC 1.4.3.4 (monoamine oxidase) inhibitor;
plant metabolite |
1-phenylpropanol
1-phenylpropanol: structure in first source | 2.03 | 1 | 0 | organic molecular entity | |
acetophenone
acetophenone : A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. | 2.03 | 1 | 0 | acetophenones | animal metabolite;
photosensitizing agent;
xenobiotic |
phenylhydrazine
[no description available] | 1.94 | 1 | 0 | phenylhydrazines | xenobiotic |
diisopropylamine
diisopropylamine: structure given in first source | 2.01 | 1 | 0 | | |
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. | 2.13 | 1 | 0 | pyrrole;
secondary amine | |
methyl anthranilate
methyl anthranilate : A benzoate ester that is the methyl ester of anthranilic acid. | 2.46 | 2 | 0 | benzoate ester | flavouring agent;
metabolite |
cinnoline
cinnoline: structure in first source. cinnoline : An azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines. | 1.92 | 1 | 0 | azaarene;
cinnolines;
mancude organic heterobicyclic parent;
ortho-fused heteroarene | |
phenylpropanolamine
Phenylpropanolamine: A sympathomimetic that acts mainly by causing release of NOREPINEPHRINE but also has direct agonist activity at some adrenergic receptors. It is most commonly used as a nasal vasoconstrictor and an appetite depressant.. phenylpropanolamine : An amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group. A decongestant and appetite suppressant, it is commonly used in prescription and over-the-counter cough and cold preparations.. (-)-norephedrine : An amphetamine that is propylbenzene substituted by a hydroxy group at position 1 and by an amino group at position 2 (the 1R,2S-stereoisomer). It is a plant alkaloid. | 2.01 | 1 | 0 | amphetamines;
phenethylamine alkaloid | plant metabolite |
1,2-dibromobenzene
dibromobenzene : Any member of the class of bromobenzenes that consists of a benzene or a substituted benzene ring carrying two bromo groups at unspecified positions. | 2.02 | 1 | 0 | dibromobenzene | |
2,4,6-tribromoanisole
2,4,6-tribromoanisole: produced by O-methylation of its direct precursor, 2,4,6-tribromophenol, generally comes from sources in the winery environment | 2.13 | 1 | 0 | | |
4-methoxystyrene
4-methoxystyrene: structure in first source | 2.17 | 1 | 0 | | |
furaneol
furaneol: RN given refers to compound with no isomeric designation. 4-hydroxy-2,5-dimethylfuran-3-one : A member of the class of furans that is 2,5-dimethylfuran carrying additional oxo and hydroxy groups at positions 3 and 4 respectively. It has been found particularly in strawberries and other such fruits. | 2.17 | 1 | 0 | cyclic ketone;
enol;
furans | flavouring agent;
fragrance;
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. | 2.02 | 1 | 0 | metal allergen;
nickel group element atom;
platinum group metal atom | |
scandium
Scandium: An element of the rare earth family of metals. It has the atomic symbol Sc, atomic number 21, and atomic weight 45. | 2.31 | 1 | 0 | d-block element atom;
rare earth metal atom;
scandium group element atom | |
europium
Europium: An element of the rare earth family of metals. It has the atomic symbol Eu, atomic number 63, and atomic weight 152. Europium is used in the form of its salts as coatings for cathode ray tubes and in the form of its organic derivatives as shift reagents in NMR spectroscopy. | 2.31 | 1 | 0 | f-block element atom;
lanthanoid atom | |
deuterium
Deuterium: The stable isotope of hydrogen. It has one neutron and one proton in the nucleus. | 2.73 | 3 | 0 | dihydrogen | |
ammonium chloride
Ammonium Chloride: An acidifying agent that has expectorant and diuretic effects. Also used in etching and batteries and as a flux in electroplating.. ammonium chloride : An inorganic chloride having ammonium as the counterion. | 1.99 | 1 | 0 | ammonium salt;
inorganic chloride | ferroptosis inhibitor |
4-ethylphenol
4-ethylphenol: RN given refers to parent cpd. 4-ethylphenol : A member of the class of phenols carrying an ethyl substituent at position 4. | 2.02 | 1 | 0 | phenols | fungal xenobiotic metabolite |
oxcarbazepine
Oxcarbazepine: A carbamazepine derivative that acts as a voltage-gated sodium channel blocker. It is used for the treatment of PARTIAL SEIZURES with or without secondary generalization. It is also an inducer of CYTOCHROME P-450 CYP3A4.. oxcarbazepine : A dibenzoazepine derivative, having a carbamoyl group at the ring nitrogen, substituted with an oxo group at C-4 of the azepeine ring which is also hydrogenated at C-4 and C-5. It is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. | 2.02 | 1 | 0 | cyclic ketone;
dibenzoazepine | anticonvulsant;
drug allergen |
2-aminotetralin
2-aminotetralin: RN given refers to parent cpd without isomeric designation; structure | 1.96 | 1 | 0 | tetralins | |
cathinone
cathinone: alkaloid from khat shrub, Catha edulis; RN given refers to parent cpd without isomeric designation. cathinone : The S stereoisomer of 2-aminopropiophenone. | 2.01 | 1 | 0 | 2-aminopropiophenone;
monoamine alkaloid | central nervous system stimulant;
psychotropic drug |
potassium phosphate
potassium phosphate: used in dental materials and to treat hypophosphatemia; RN given refers to cpd with unspecified MF. tripotassium phosphate : An inorganic potassium salt that is the tripotassium salt of phosphoric acid. | 2.02 | 1 | 0 | inorganic phosphate salt;
inorganic potassium salt | |
2-amino-9h-pyrido(2,3-b)indole
2-amino-9H-pyrido(2,3-b)indole: pyrolysis product of soybean globulins; RN given refers to unlabeled cpd; structure | 2.08 | 1 | 0 | pyridoindole | |
4,5-dimethyl-3-hydroxy-2(5h)-furanone
[no description available] | 2.13 | 1 | 0 | butenolide | metabolite |
4-chlorophenethylamine
4-chlorophenethylamine: RN given refers to parent cpd | 1.96 | 1 | 0 | | |
2-aminobenzaldehyde
2-aminobenzaldehyde: structure | 2.57 | 2 | 0 | | |
indole-3-carboxylic acid
indole-3-carboxylic acid : An indole-3-carboxylic acid carrying a carboxy group at position 3. | 2.13 | 1 | 0 | indol-3-yl carboxylic acid | bacterial metabolite;
human metabolite |
2-chloro-2-phenethylamine
2-chloro-2-phenethylamine: RN given refers to parent cpd | 2.37 | 2 | 0 | | |
octanoyl-coenzyme a
[no description available] | 2.13 | 1 | 0 | | |
3-methyloxindole
[no description available] | 2.15 | 1 | 0 | methylindole;
oxindoles | |
3-hydroxy-3-methyloxindole
3-hydroxy-3-methyloxindole: structure given in first source. 3-hydroxy-3-methyloxindole : A methylindole that is 1,3-dihydro-2H-indol-2-one substituted by methyl and a hydroxy group at position 3. | 2.54 | 2 | 0 | hydroxyindoles;
methylindole;
oxindoles | |
my 12-62c
MY 12-62c: from Pseudomonas methanica KY4634. 2-heptyl-4-quinolone : A quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2.. 2-heptyl-4-hydroxyquinoline : A monohydroxyquinoline that is 4-hydroxyquinoline bearing an additional heptyl substituent at position 2. | 2.13 | 1 | 0 | monohydroxyquinoline;
quinolone | antibacterial agent;
iron chelator;
metabolite;
signalling molecule |
2-oxindole
2-oxindole: RN given refers to parent cpd; structure. indolin-2-one : An indolinone carrying an oxo group at position 2. | 2.1 | 1 | 0 | gamma-lactam;
indolinone | |
2,2-bis(hydroxymethyl)-1-azabicyclo(2,2,2,)octan-3-one
2,2-bis(hydroxymethyl)-1-azabicyclo(2,2,2,)octan-3-one: structure in first source | 2.02 | 1 | 0 | cyclic ketone;
quinuclidines | |
norpseudoephedrine
norpseudoephedrine: major metabolite of diethylpropion in man under acidic urine conditions; RN given refers to cpd without isomeric designation;. cathine : An amphetamine that is propylbenzene substituted by a hydroxy group at position 1 and by an amino group at position 2 (the 1S,2S-stereoisomer). | 2.01 | 1 | 0 | amphetamines;
phenethylamine alkaloid | central nervous system stimulant;
plant metabolite;
psychotropic drug |
betadex
beta-Cyclodextrins: Cyclic GLUCANS consisting of seven (7) glucopyranose units linked by 1,4-glycosidic bonds. | 2.1 | 1 | 0 | cyclodextrin | |
2-acetyl-1-pyrroline
2-acetyl-1-pyrroline: volatile component of uncooked Khao Dawk Mali 105 brown rice were extracted using indirect steam distillation under reduced pressure and controlled temperature in order to prevent cooking. 2-acetyl-1-pyrroline : A pyrroline that is 1-pyrroline in which the hydrogen at position 2 is replaced by an acetyl group. It is an aroma and flavour compound present in jasmine rice and basmati rice. It is responsible for the 'popcorn' aroma in a large variety of cereal and food products. It is one of the key odourants of the crust of bread and considered to be responsible for the cracker-like odour properties. In bread, it is primarily generated during baking but amounts are influenced by ingredient composition and fermentation conditions. | 2.13 | 1 | 0 | acylimine;
methyl ketone;
pyrroline | flavouring agent;
Maillard reaction product;
metabolite |
nadp
[no description available] | 2.11 | 1 | 0 | | |
scandium triflate
scandium triflate: structure in first source | 2.31 | 1 | 0 | | |
cinnamamide
cinnamamide: structure in first source. cinnamamide : The simplest member of the class of cinnamamides that consists of acrylamide bearing a phenyl substituent at the 3-position.. trans-cinnamamide : The E (trans) isomer of cinnamamide. | 2 | 1 | 0 | cinnamamide | |
tin
[no description available] | 2.01 | 1 | 0 | carbon group element atom;
elemental tin;
metal atom | micronutrient |
aluminum
Aluminum: A metallic element that has the atomic number 13, atomic symbol Al, and atomic weight 26.98. | 2.02 | 1 | 0 | boron group element atom;
elemental aluminium;
metal atom | |
sulfur
Sulfur: An element that is a member of the chalcogen family. It has an atomic symbol S, atomic number 16, and atomic weight [32.059; 32.076]. It is found in the amino acids cysteine and methionine. | 2.01 | 1 | 0 | chalcogen;
nonmetal atom | macronutrient |
androst-16-en-3-one
androst-16-en-3-one: boar taint steroid; RN given refers to (5alpha)-isomer. 5alpha-androst-16-en-3-one : An androstanoid that is 5alpha-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,. | 2.13 | 1 | 0 | 3-oxo steroid;
androstanoid | mammalian metabolite;
pheromone |
per-6-amino-beta-cyclodextrin
[no description available] | 2.1 | 1 | 0 | | |
warfarin
Warfarin: An anticoagulant that acts by inhibiting the synthesis of vitamin K-dependent coagulation factors. Warfarin is indicated for the prophylaxis and/or treatment of venous thrombosis and its extension, pulmonary embolism, and atrial fibrillation with embolization. It is also used as an adjunct in the prophylaxis of systemic embolism after myocardial infarction. Warfarin is also used as a rodenticide.. warfarin : A racemate comprising equal amounts of (R)- and (S)-warfarin. Extensively used as both an anticoagulant drug and as a pesticide against rats and mice.. 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one : A member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group. | 2.21 | 1 | 0 | benzenes;
hydroxycoumarin;
methyl ketone | |
bromfenacoum
[no description available] | 2 | 1 | 0 | benzenes;
naphthalenes;
ring assembly | |
nitrophenols
Nitrophenols: PHENOLS carrying nitro group substituents. | 2.21 | 1 | 0 | | |
daptomycin
[no description available] | 2.05 | 1 | 0 | | |