| Substance | Relationship Strength | Studies | Trials | Classes | Roles |
|---|
adenine
[no description available] | 1.97 | 1 | 0 | 6-aminopurines;
purine nucleobase | Daphnia magna metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
salicylic acid
Scalp: The outer covering of the calvaria. It is composed of several layers: SKIN; subcutaneous connective tissue; the occipitofrontal muscle which includes the tendinous galea aponeurotica; loose connective tissue; and the pericranium (the PERIOSTEUM of the SKULL). | 2.6 | 1 | 0 | monohydroxybenzoic acid | algal metabolite;
antifungal agent;
antiinfective agent;
EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor;
keratolytic drug;
plant hormone;
plant 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. | 2.05 | 1 | 0 | alkane | xenobiotic |
octanoic acid
octanoic acid: RN given refers to parent cpd; structure in Merck Index, 9th ed, #1764. octanoic acid : A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | antibacterial agent;
Escherichia coli metabolite;
human metabolite |
caprylic aldehyde
caprylic aldehyde: structure in Merck Index, 9th ed, #1765. octanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). | 2.47 | 2 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | plant metabolite |
hydrogen carbonate
Bicarbonates: Inorganic salts that contain the -HCO3 radical. They are an important factor in determining the pH of the blood and the concentration of bicarbonate ions is regulated by the kidney. Levels in the blood are an index of the alkali reserve or buffering capacity.. hydrogencarbonate : The carbon oxoanion resulting from the removal of a proton from carbonic acid. | 2.15 | 1 | 0 | carbon oxoanion | cofactor;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
Saccharomyces cerevisiae metabolite |
histamine
[no description available] | 2.11 | 1 | 0 | aralkylamino compound;
imidazoles | human metabolite;
mouse metabolite;
neurotransmitter |
1-octanol
1-Octanol: A colorless, slightly viscous liquid used as a defoaming or wetting agent. It is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). octan-1-ol : An octanol carrying the hydroxy group at position 1. | 2.05 | 1 | 0 | octanol;
primary alcohol | antifungal agent;
bacterial metabolite;
fuel additive;
kairomone;
plant metabolite |
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. | 2.05 | 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 |
iodoacetamide
[no description available] | 2.15 | 1 | 0 | | |
lauric acid
dodecanoic acid : A straight-chain, twelve-carbon medium-chain saturated fatty acid with strong bactericidal properties; the main fatty acid in coconut oil and palm kernel oil. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
antibacterial agent;
plant metabolite |
deet
N,N-diethyl-m-toluamide : A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide. | 2.25 | 1 | 0 | benzamides;
monocarboxylic acid amide | environmental contaminant;
insect repellent;
xenobiotic |
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 |
patulin
Patulin: 4-Hydroxy-4H-furo(3,2-c)pyran-2(6H)-one. A mycotoxin produced by several species of Aspergillus and Penicillium. It is found in unfermented apple and grape juice and field crops. It has antibiotic properties and has been shown to be carcinogenic and mutagenic and causes chromosome damage in biological systems.. patulin : A furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. | 2.08 | 1 | 0 | furopyran;
gamma-lactone;
lactol | antimicrobial agent;
Aspergillus metabolite;
carcinogenic agent;
mutagen;
mycotoxin;
Penicillium metabolite |
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 |
resorcinol
resorcinol: RN given refers to parent cpd; structure in Merck Index, 9th ed, #7951. resorcinol : A benzenediol that is benzene dihydroxylated at positions 1 and 3. | 2.1 | 1 | 0 | benzenediol;
phenolic donor;
resorcinols | erythropoietin inhibitor;
sensitiser |
lysine
Lysine: An essential amino acid. It is often added to animal feed.. lysine : A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6.. L-lysine : An L-alpha-amino acid; the L-isomer of lysine. | 2.39 | 2 | 0 | aspartate family amino acid;
L-alpha-amino acid zwitterion;
L-alpha-amino acid;
lysine;
organic molecular entity;
proteinogenic amino acid | algal metabolite;
anticonvulsant;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
plant metabolite;
Saccharomyces cerevisiae metabolite |
sucrose
Saccharum: A plant genus of the family POACEAE widely cultivated in the tropics for the sweet cane that is processed into sugar. | 2.07 | 1 | 0 | glycosyl glycoside | algal metabolite;
Escherichia coli metabolite;
human metabolite;
mouse metabolite;
osmolyte;
Saccharomyces cerevisiae metabolite;
sweetening 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. | 2.25 | 1 | 0 | benzenes;
primary alcohol | Aspergillus metabolite;
fragrance;
plant growth retardant;
plant metabolite;
Saccharomyces cerevisiae metabolite |
n-hexanal
[no description available] | 3.16 | 5 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human urinary metabolite |
histidine
Histidine: An essential amino acid that is required for the production of HISTAMINE.. L-histidine : The L-enantiomer of the amino acid histidine.. histidine : An alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. | 1.98 | 1 | 0 | amino acid zwitterion;
histidine;
L-alpha-amino acid;
polar amino acid zwitterion;
proteinogenic amino acid | algal metabolite;
Escherichia coli metabolite;
human metabolite;
micronutrient;
mouse metabolite;
nutraceutical;
Saccharomyces cerevisiae metabolite |
methacrylaldehyde
[no description available] | 2.15 | 1 | 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] | 2.51 | 2 | 0 | acrylamides;
N-acylammonia;
primary carboxamide | alkylating agent;
carcinogenic agent;
Maillard reaction product;
mutagen;
neurotoxin |
alpha-pinene
[no description available] | 2.05 | 1 | 0 | pinene | plant metabolite |
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 |
methyl acrylate
[no description available] | 2.15 | 1 | 0 | enoate ester | |
furaldehyde
Furaldehyde: A heterocyclic compound consisting of a furan where the hydrogen at position 2 is substituted by a formyl group.. furfural : An aldehyde that is furan with the hydrogen at position 2 substituted by a formyl group. | 2.48 | 2 | 0 | aldehyde;
furans | Maillard reaction product;
metabolite |
2-phenylethyl acetate
phenethyl acetate : The acetate ester of 2-phenylethanol. | 2.25 | 1 | 0 | acetate ester | metabolite;
Saccharomyces cerevisiae metabolite |
acrolein
[no description available] | 2.81 | 3 | 0 | enal | herbicide;
human xenobiotic metabolite;
toxin |
n-hexane
hexane : An unbranched alkane containing six carbon atoms. | 2.05 | 1 | 0 | alkane;
volatile organic compound | neurotoxin;
non-polar solvent |
pentanal
pentanal : A saturated fatty aldehyde composed from five carbons in a straight chain. | 2.07 | 1 | 0 | saturated fatty aldehyde | plant metabolite |
heptanoic acid
heptanoic acid : A C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | plant metabolite |
1-hexanol
1-hexanol: RN given refers to parent cpd. hexanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of six carbon atoms.. hexan-1-ol : A primary alcohol that is hexane substituted by a hydroxy group at position 1. | 2.05 | 1 | 0 | hexanol;
primary alcohol | alarm pheromone;
antibacterial agent;
fragrance;
plant metabolite |
heptanol
Heptanol: A colorless liquid with a fragrant odor. It is used as an intermediate, solvent and in cosmetics.. heptanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of seven carbon atoms.. heptan-1-ol : A primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum. | 2.05 | 1 | 0 | heptanol;
primary alcohol | flavouring agent;
fragrance;
gap junctional intercellular communication inhibitor;
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. | 2.76 | 3 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | biomarker |
nonane
iotrochotin: toxin from the Caribbean sponge Iotrochota birotulata, which selectively permeabilizes synaptosomes. nonane : A straight chain alkane composed of 9 carbon atoms. | 2.05 | 1 | 0 | alkane | plant metabolite;
volatile oil component |
pelargonic acid
pelargonic acid: K salt acts as cariostatic agent; RN given refers to parent cpd; structure. nonanoic acid : A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
antifeedant;
Daphnia magna metabolite;
plant metabolite |
octyl acetate
octyl acetate : The acetate ester of octan-1-ol. | 2.05 | 1 | 0 | acetate ester | plant metabolite |
n-decyl alcohol
n-decyl alcohol: RN given refers to parent cpd. decanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of ten carbon atoms.. decan-1-ol : A fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. | 2.05 | 1 | 0 | decanol;
primary alcohol | metabolite;
pheromone;
protic solvent |
decanaldehyde
decanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). | 2.05 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | antifungal agent;
fragrance;
plant metabolite |
undecanoic acid
undecanoic acid : A straight-chain, eleven-carbon saturated medium-chain fatty acid found in body fluids; the most fungitoxic of the C7:0 - C18:0 fatty acid series.. undecanoate : A medium-chain fatty acid anion that is the conjugate base of undecanoic acid; used in tandem with testosterone cation in the treatment of male hypogonadism. Major species at pH 7.3. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | antifungal agent;
human metabolite |
n-dodecane
dodecane : A straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger). | 2.05 | 1 | 0 | alkane | plant metabolite |
undecan-1-ol
undecan-1-ol : A primary alcohol that is undecane substituted by a hydroxy group at position 1.. undecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of eleven carbon atoms. | 2.05 | 1 | 0 | primary alcohol;
undecanol | flavouring agent;
plant metabolite |
undecanal
undecanal : A saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata. | 2.05 | 1 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | antimycobacterial drug;
plant metabolite;
volatile oil component |
dodecanol
Dodecanol: A saturated 12-carbon fatty alcohol obtained from coconut oil fatty acids. It has a floral odor and is used in detergents, lubricating oils, and pharmaceuticals. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed). dodecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of twelve carbon atoms.. dodecan-1-ol : A primary alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. | 2.05 | 1 | 0 | dodecanol;
primary alcohol | bacterial metabolite;
cosmetic;
insect attractant;
insecticide;
pheromone;
plant metabolite |
lauryl acetate
[no description available] | 2.05 | 1 | 0 | carboxylic ester | |
1-tridecanol
1-tridecanol: RN given refers to parent cpd. tridecan-1-ol : A long-chain primary fatty alcohol that is tridecane substituted by a hydroxy group at position 1.. tridecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of thirteen carbon atoms. | 2.05 | 1 | 0 | long-chain primary fatty alcohol;
tridecanol | bacterial metabolite;
human metabolite;
plant metabolite |
myristyl alcohol
myristyl alcohol: RN given refers to parent cpd. tetradecan-1-ol : A long-chain fatty alcohol that is tetradecane substituted by a hydroxy group at position 1.. tetradecanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of fourteen carbon atoms. | 2.05 | 1 | 0 | long-chain primary fatty alcohol;
tetradecanol | pheromone;
plant metabolite;
volatile oil component |
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 | |
hexanoic acid
hexanoic acid : A C6, straight-chain saturated fatty acid. | 2.05 | 1 | 0 | medium-chain fatty acid;
straight-chain saturated fatty acid | human metabolite;
plant metabolite |
n-heptane
Heptanes: Seven-carbon alkanes with the formula C7H16.. heptane : A straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). | 2.05 | 1 | 0 | alkane;
volatile organic compound | non-polar solvent;
plant metabolite |
1-nonanol
nonanol : A fatty alcohol consisting of a hydroxy function at any position of an unbranched saturated chain of nine carbon atoms.. nonan-1-ol : A nonanol that is nonane substituted by a hydroxy group at position 1. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. | 2.05 | 1 | 0 | nonanol;
primary alcohol | antifungal agent;
flavouring agent;
plant metabolite;
volatile oil component |
orcinol
orcinol: used as reagent for pentoses, lignin, beet sugar, saccharoses, arabinose & diastase; RN given refers to parent cpd; structure. orcinol : A 5-alkylresorcinol in which the alkyl group is specified as methyl. | 2.1 | 1 | 0 | 5-alkylresorcinol;
dihydroxytoluene | Aspergillus metabolite |
myristic acid
Myristic Acid: A saturated 14-carbon fatty acid occurring in most animal and vegetable fats, particularly butterfat and coconut, palm, and nutmeg oils. It is used to synthesize flavor and as an ingredient in soaps and cosmetics. (From Dorland, 28th ed). tetradecanoic acid : A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat.. tetradecanoate : A long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. | 2.05 | 1 | 0 | long-chain fatty acid;
straight-chain saturated fatty acid | algal metabolite;
Daphnia magna metabolite;
EC 3.1.1.1 (carboxylesterase) inhibitor;
human metabolite |
2-methylresorcinol
[no description available] | 2.1 | 1 | 0 | | |
ethyl propiolate
ethyl propiolate : The ethyl ester of prop-2-ynoic acid. | 2.15 | 1 | 0 | ethyl ester;
terminal acetylenic compound;
ynoate ester | |
tridecane
tridecane : A straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. | 2.05 | 1 | 0 | long-chain alkane | plant metabolite;
volatile oil component |
n-tetradecane
tetradecane : A straight chain alkane consisting of 14 carbon atoms. | 2.05 | 1 | 0 | long-chain alkane | plant metabolite;
volatile oil component |
tridecanoic acid
tridecanoate : A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tridecanoic acid.. tridecanoic acid : A C13 straight-chain saturated fatty acid. | 2.05 | 1 | 0 | long-chain fatty acid;
straight-chain saturated fatty acid | plant metabolite |
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 |
ammonium bicarbonate
ammonium bicarbonate: see also record for ammonium carbonate (di-NH4 salt) | 7.15 | 1 | 0 | organooxygen compound | |
undecane
undecane : A straight-chain alkane with 11 carbon atoms. | 2.05 | 1 | 0 | alkane | |
decane
decane : A straight-chain alkane with 10 carbon atoms. | 2.05 | 1 | 0 | alkane | |
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 |
dimethyl trisulfide
[no description available] | 2.6 | 1 | 0 | organic trisulfide | |
ferrous sulfate
ferrous sulfate: Ferro-Gradumet is ferrous sulfate in controlled release form; RN given refers to Fe(+2)[1:1] salt. iron(2+) sulfate (anhydrous) : A compound of iron and sulfate in which the ratio of iron(2+) to sulfate ions is 1:1. Various hydrates occur naturally - most commonly the heptahydrate, which loses water to form the tetrahydrate at 57degreeC and the monohydrate at 65degreeC. | 1.97 | 1 | 0 | iron molecular entity;
metal sulfate | reducing agent |
ozone
Ozone: The unstable triatomic form of oxygen, O3. It is a powerful oxidant that is produced for various chemical and industrial uses. Its production is also catalyzed in the ATMOSPHERE by ULTRAVIOLET RAY irradiation of oxygen or other ozone precursors such as VOLATILE ORGANIC COMPOUNDS and NITROGEN OXIDES. About 90% of the ozone in the atmosphere exists in the stratosphere (STRATOSPHERIC OZONE).. ozone : An elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112degreeC) that has a characteristic, pungent odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs. | 2.21 | 1 | 0 | elemental molecule;
gas molecular entity;
reactive oxygen species;
triatomic oxygen | antiseptic drug;
disinfectant;
electrophilic reagent;
greenhouse gas;
mutagen;
oxidising agent;
tracer |
3-carene
3-carene: RN given refers to cpd without isomeric designation | 2.05 | 1 | 0 | monoterpene | |
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. | 2.25 | 1 | 0 | benzenes;
phenyl acetates | |
nonanal
nonanal : A saturated fatty aldehyde formally arising from reduction of the carboxy group of nonanoic acid. Metabolite observed in cancer metabolism. | 2.47 | 2 | 0 | medium-chain fatty aldehyde;
n-alkanal;
saturated fatty aldehyde | human metabolite;
plant metabolite |
tetradecanal
tetradecanal : A long-chain fatty aldehyde that is tetradecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It is found in coriander. | 2.05 | 1 | 0 | 2,3-saturated fatty aldehyde;
long-chain fatty aldehyde | bacterial metabolite;
plant metabolite |
alkenes
[no description available] | 1.98 | 1 | 0 | | |
3-methyl-2-butenal
3-methylbut-2-enal : An enal consisting of but-2-ene with a methyl substituent at position 3 and an oxo group at position 1. | 2.15 | 1 | 0 | enal | metabolite |
1-octen-3-one
1-octen-3-one: structure in first source | 1.99 | 1 | 0 | olefinic compound | |
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 |
fosthiazate
fosthiazate: structure in first source | 2.07 | 1 | 0 | organic phosphonate;
organothiophosphate insecticide;
phosphonic ester | agrochemical;
EC 3.1.1.7 (acetylcholinesterase) inhibitor;
nematicide |
n-phenylacrylamide
N-phenylacrylamide: structure in first source | 2.15 | 1 | 0 | | |
5-hydroxymethylfurfural
5-hydroxymethylfurfural: has antisickling activity; HMF is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. 5-hydroxymethylfurfural : A member of the class of furans that is furan which is substituted at positions 2 and 5 by formyl and hydroxymethyl substituents, respectively. Virtually absent from fresh foods, it is naturally generated in sugar-containing foods during storage, and especially by drying or cooking. It is the causative component in honey that affects the presystemic metabolism and pharmacokinetics of GZ in-vivo. | 2.48 | 2 | 0 | arenecarbaldehyde;
furans;
primary alcohol | indicator;
Maillard reaction product |
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. | 1.99 | 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 | |
2-butenal
crotonaldehyde : An enal consisting of propene having a formyl group at the 1-position. | 2.08 | 1 | 0 | enal | |
4,5-epoxy-2-decenal
4,5-epoxy-2-decenal: structure given in first source | 2.07 | 1 | 0 | enal | |
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 | | |
3-hexenal
3-hexenal: induced by the Gastrophysa polygoni herbivory on Rumex confertus. 3-hexenal : A hexenal carrying an unsaturation at position 3. | 2.17 | 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 |
nadp
[no description available] | 1.99 | 1 | 0 | | |
jasmonic acid
jasmonic acid: a derivative of alpha-linolenic acid that has a role in plant response to herbivory analogous to the role of prostanoids in inflammation in mammals;. jasmonic acid : An oxo monocarboxylic acid that is (3-oxocyclopentyl)acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 of the cyclopentane ring. | 2.6 | 1 | 0 | oxo monocarboxylic acid | jasmonates;
plant metabolite |
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. | 3.86 | 11 | 0 | 2-hexenal | antibacterial agent;
flavouring agent;
plant metabolite |
2-heptenal
2-heptenal: RN given refers to cpd without isomeric designation. hept-2-enal : An enal consisting of hept-2-ene having an oxo group at the 1-position.. (E)-hept-2-enal : A monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. | 2.71 | 3 | 0 | enal;
medium-chain fatty aldehyde;
monounsaturated fatty aldehyde | plant metabolite;
uremic toxin |
2-nonenal, (trans)-isomer
2-nonenal: RN given refers to cpd without isomeric designation. non-2-enal : An enal consisting of non-2-ene having an oxo group at the 1-position.. (E)-non-2-enal : A monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1. | 2.68 | 3 | 0 | enal;
medium-chain fatty aldehyde;
monounsaturated fatty aldehyde | plant metabolite |
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. | 2.51 | 2 | 0 | 4-hydroxynon-2-enal;
4-hydroxynonenal | |
(2e)-decenal
(2E)-decenal: structure in first source. (2E)-dec-2-enal : A dec-2-enal in which the olefinic double bond has E configuration. | 2.47 | 2 | 0 | 2-decenal | alarm pheromone;
mutagen;
nematicide |
2,4-decadienal
(2E,4E)-deca-2,4-dienal : A polyunsaturated fatty aldehyde that is decanal which has undergone formal dehydrogenation to introduce trans- double bonds at the 2-3 and 4-5 positions. A product of lipid peroxidation in cell membranes and a component of cooking oil fumes. | 9.23 | 5 | 0 | polyunsaturated fatty aldehyde | apoptosis inducer;
nematicide |
(2e)-undecenal
(2E)-undecenal: structure in first source. (E)-2-undecenal : A 2-undecenal in which the C=C bond has E configuration.. undecenal : A monounsaturated fatty aldehyde that is undecanal which has undergone formal dehydrogenation to introduce a double bond at unspecified position.. 2-undecenal : An undecenal in which the C=C bond is located at the 2-3 position. | 2.47 | 2 | 0 | 2-undecenal | |
methyl 13-hydroperoxy-9,11-octadecadienoate
methyl linoleate hydroperoxide: RN given refers to (Z,Z)-isomer | 1.97 | 1 | 0 | | |
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. | 2.96 | 4 | 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 |
4-oxo-(e)-2-hexenal
4-oxo-(E)-2-hexenal: structure in first source. (E)-4-oxohex-2-enal : The enal that is (E)-hex-2-enal substituted with an oxo group at C-4. | 2.5 | 2 | 0 | enal;
enone | |
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 | | |
linoleic acid hydroperoxide
linoleic acid hydroperoxide: RN refers to (Z,Z)-isomer. linoleic acid hydroperoxide : A HPODE that is a mono-hydroperoxy derivative of linoleic acid | 1.98 | 1 | 0 | | |
nad
NAD(1-) : An anionic form of nicotinamide adenine dinucleotide arising from deprotonation of the two OH groups of the diphosphate moiety. | 1.99 | 1 | 0 | organophosphate oxoanion | cofactor;
human metabolite;
hydrogen acceptor;
Saccharomyces cerevisiae metabolite |
ascorbic acid
Ascorbic Acid: A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant.. L-ascorbic acid : The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate.. L-ascorbate : The L-enantiomer of ascorbate and conjugate base of L-ascorbic acid, arising from selective deprotonation of the 3-hydroxy group. Required for a range of essential metabolic reactions in all animals and plants.. vitamin C : Any member of a group of vitamers that belong to the chemical structural class called butenolides that exhibit biological activity against vitamin C deficiency in animals. The vitamers include L-ascorbic acid and its salt, ionized and oxidized forms. | 1.97 | 1 | 0 | ascorbic acid;
vitamin C | coenzyme;
cofactor;
flour treatment agent;
food antioxidant;
food colour retention agent;
geroprotector;
plant metabolite;
skin lightening agent |
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 |
lactoferrin
Lactoferrin: An iron-binding protein that was originally characterized as a milk protein. It is widely distributed in secretory fluids and is found in the neutrophilic granules of LEUKOCYTES. The N-terminal part of lactoferrin possesses a serine protease which functions to inactivate the TYPE III SECRETION SYSTEM used by bacteria to export virulence proteins for host cell invasion. | 2.07 | 1 | 0 | | |