blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO
Description: The molecule is a very long-chain primary fatty alcohol that is heptacosan-1-ol substituted by a methyl group at position 26. It derives from a hydride of a heptacosane.
Molecule SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2=C3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Description: The molecule is a 3beta-hydroxy-4,4-dimethylsteroid that is that is cholestan-3beta-ol in which the hydrogens at position 4 have been replaced by methyl groups and a double bond has been introduced between positions 8 and 14.
Molecule SMILES: NCCCCCCN=c1[nH]c2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
Description: The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and a secondary amino compound. It derives from a 3',5'-cyclic AMP.
Molecule SMILES: CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
Description: The molecule is a member of the class of pyridoquinolines that is 1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline carrying additional carboxy, methyl and fluoro substituents at positions 2, 5 and 9 respectively. It is a pyridoquinoline, a 3-oxo monocarboxylic acid, an organofluorine compound and a quinolone antibiotic.
Molecule SMILES: COc1cc2c(=O)c(-c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2cc1O
Description: The molecule is a glycosyloxyisoflavone that is the glucuronide-conjugated form of the phytoestrogen glycitein. It is a 7-hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone, a beta-D-glucosiduronic acid and a monosaccharide derivative. It derives from a glycitein.
Molecule SMILES: CC/C=C\C/C=C\C[C@H](O)[C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)[O-])SC[C@H](N)C(O)=NCC(=O)O
Description: The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
Molecule SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(O)=NC1C[C@@H](O)[C@@H](O)N=C(O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(=N)O)N=C(O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)N=C(O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)N=C1O
Description: The molecule is an echinocandin initially isolated as a very minor bioactive fermentation product of Glarea lozoyensis (originally known as Zalerion arboricola). Subsequent random mutagenesis work and optimisation of the fermentation medium permitted the industrial production of pneumocandin B0, which is used as the starting point for the synthesis of the antifungal drug caspofungin. It has a role as an antifungal agent and a fungal metabolite. It is an echinocandin and a homodetic cyclic peptide.
Molecule SMILES: N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O
Description: The molecule is a modified amino acid generated by enzymic means from L-homocysteine and L-serine. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a L-cystathionine dizwitterion.
Molecule SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is an alpha-D-Glcp-(1->3)-[alpha-D-Glcp-(1->4)]-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-maltose.
Molecule SMILES: O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)OP(=O)(O)O)C(O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H]1OP(=O)(O)O
Description: The molecule is a myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 4, 5 and 6 and the two diphospho groups at positions 1 and 3. It derives from a myo-inositol.
Molecule SMILES: O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(O)cc21
Description: The molecule is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 6, 7 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
Molecule SMILES: O=C(O)c1ccccc1
Description: The molecule is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate.
Molecule SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
Description: The molecule is a C21-steroid that is pregnane substituted by an oxo group at position 20 and a hydroxy group at position 3. It is a 20-oxo steroid, a 3-hydroxy steroid and a C21-steroid. It derives from a hydride of a pregnane.
Molecule SMILES: CSCC(=O)O
Description: The molecule is a sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent. It has a role as a xenobiotic metabolite. It is a sulfur-containing carboxylic acid, a monocarboxylic acid and a methyl sulfide. It derives from a thioglycolic acid. It is a conjugate acid of a (methylthio)acetate.
Molecule SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3N=C(C)O)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
Description: The molecule is a sialohexaosylceramide consisting of a branched heptasaccharide made up from one sialyl residue, two galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.
Molecule SMILES: C=C(C)C1=CC=C(C)CC1
Description: The molecule is a monoterpene that is cyclohexa-1,3-diene substituted at positions 1 and 4 by methyl and prop-1-en-2-yl groups respectively. It has a role as a plant metabolite, a human xenobiotic metabolite and a volatile oil component. It is a monoterpene and a cyclohexadiene. It derives from a p-menthane.
Molecule SMILES: CO[C@@H]1C(=O)CC[C@H](C(C)=O)[C@H]1/C(C)=C/CCC(C)C
Description: The molecule is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and acetyl groups, respectively. It has a role as an angiogenesis inhibitor. It derives from a fumagalone.
Molecule SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O
Description: The molecule is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a tetrasaccharide derivative, an enol, an enone and a glycoside. It derives from a curcumin.
Molecule SMILES: CC(O)=NCCCCC[NH3+]
Description: The molecule is an ammonium ion resulting from the protonation of the primary amino group of N-acetylcadaverine. The major microspecies at pH 7.3. It derives from a cadaverine(2+). It is a conjugate acid of a N-acetylcadaverine.
Molecule SMILES: CC(C)(C)c1cnc(CSc2cnc(N=C(O)C3CCOCC3)s2)o1
Description: The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of tetrahydro-2H-pyran-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDK18 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide and a member of oxanes.
Molecule SMILES: N=C1N=C(O)C2(N=C(O)N=C2O)N1
Description: The molecule is an azaspiro compound that is 1,3,6,8-tetraazaspiro[4.4]non-6-ene which is substituted by oxo groups at positions 2, 4, and 9. Both enantiomers are highly mutagenic products resulting from the oxidation of guanine and 8-oxo-7,8-dihydroguanine in DNA by reactive oxygen species. It has a role as a mutagen. It derives from a hydantoin.
Molecule SMILES: COc1cc([C@H](O)[C@H](CO)Oc2ccc(C(=O)O)cc2OC)ccc1O
Description: The molecule is an aromatic ether in which the oxygen atom is connected to a guaiacylglyceryl and a vanillyl group. It has been isolated from the stems of Sinocalamus affinis. It is a triol, an aromatic ether, a member of benzoic acids and a member of guaiacols. It derives from a (+)-(7S,8S)-guaiacylglycerol and a vanillic acid.
Molecule SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1
Description: The molecule is a first-generation cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a member of thiadiazoles, a member of tetrazoles and a beta-lactam antibiotic allergen. It is a conjugate acid of a cefazolin(1-).
Molecule SMILES: CCCCCC/C=C\CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxooctadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11Z)-3-oxooctadecenoyl-CoA.
Molecule SMILES: CC(=O)C[NH3+]
Description: The molecule is an ammonium ion that is the conjugate acid of aminoacetone, arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an aminoacetone.
Molecule SMILES: CN(C)CCCSc1ccccc1[NH+]=C(O)/C=C/c1ccccc1
Description: The molecule is an ammonium ion derivative that is the conjugate acid of cinanserin, obtained by the protonation of the tertiary amino group. It is the major microspecies at pH 7.3. It is a conjugate acid of a cinanserin.
Molecule SMILES: CCOC(C)C(=O)C(O)O
Description: The molecule is a butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position. It has a role as an antiinfective agent. It is a butanone and an aldehyde hydrate.
Molecule SMILES: C[C@H](CCCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
Description: The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,13R)-13-hydroxytetradec-2-enoic acid. It is a conjugate acid of an ascr#23(1-).
Molecule SMILES: N=C(O)OCC(O)COc1ccc(Cl)cc1
Description: The molecule is the carbamate ester of the primary hydroxy group of chlorphenesin. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant. It is a carbamate ester, a member of monochlorobenzenes and a secondary alcohol. It derives from a chlorphenesin and a carbamic acid.
Molecule SMILES: OC[C@H]1O[C@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@H]1O
Description: The molecule is an alpha-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an alpha-D-galactoside and an organobromine compound. It derives from a 6-bromo-2-naphthol.
Molecule SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is an amino tetrasaccharide consisting that is alpha-L-fucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose in which the 2-acetaminoglucopyranose moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc.
Molecule SMILES: Cc1ccc(-c2nnc(-c3ccccc3Cl)o2)s1
Description: The molecule is a 1,3,4-oxadiazole substituted by a 2-chlorophenyl group at position 2 and a 5-methyl-2-thienyl group at position 5. It is a member of thiophenes, a member of 1,3,4-oxadiazoles and a member of monochlorobenzenes.
Molecule SMILES: N[C@@H](CCC(O)=N[C@@H](CSCCO)C(O)=NCC(=O)O)C(=O)O
Description: The molecule is a Glu-Cys-Gly tripeptide derivative of glutathione containing a 2-hydroxyethyl substituent on the S of the Cys residue. It derives from a glutathione.
Molecule SMILES: C[C@]12CC[C@H](OS(=O)(=O)[O-])C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)[O-])CC[C@@H]12
Description: The molecule is a 5alpha-androstan-3beta,17alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstan-3beta,17beta-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol disulfate.
Molecule SMILES: [Cr]
Description: The molecule is a chromium group element atom that has atomic number 24. It has a role as a micronutrient. It is a chromium group element atom and a metal allergen.
Molecule SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
Description: The molecule is a fatty acid derivative that is arachidonic acid in which the OH part of the carboxy group has been replaced by a trifluoromethyl group It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor. It is an organofluorine compound, a ketone, an olefinic compound and a fatty acid derivative. It derives from an arachidonic acid.
Molecule SMILES: O=C(O)CN=C(O)c1cccc(O)c1
Description: The molecule is an N-acylglycine that is hippuric acid (N-benzoylglycine) substituted at position 3 on the phenyl ring by a hydroxy group. It has a role as a metabolite. It is a N-acylglycine and a member of phenols. It derives from a N-benzoylglycine. It is a conjugate acid of a m-hydroxyhippurate.
Molecule SMILES: Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Description: The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoic acid with the secondary amino group of N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-amine; an antiemetic used in combination with palonosetron hydrochloride (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is a monocarboxylic acid amide, an organofluorine compound, an aminopyridine, a member of toluenes, a N-alkylpiperazine and a N-arylpiperazine.
Molecule SMILES: COc1cc2oc(=O)c3c(O)cc(O)cc3c2c(C)c1Cl
Description: The molecule is an organic heterotricyclic compound that is 6H-benzo[c]chromen-6-one substituted by a methyl group at position 1, chloro group at position 2, methoxy group at position 3, and by hydroxy groups at positions 7 and 9. It is a metabolite isolated from Hyalodendriella species. It has a role as a fungal metabolite. It is a benzochromenone, an aromatic ether, an organic heterotricyclic compound, an organic hydroxy compound and an organochlorine compound. It derives from a 6H-dibenzo[b,d]pyran-6-one.
Molecule SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCC
Description: The molecule is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal(1->3)beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite.
Molecule SMILES: C=C(O[C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)[O-])C(=O)[O-]
Description: The molecule is a nucleotide-sugar oxoanion arising from deprotonation of diphosphate and carboxy groups of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine.
Molecule SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N=C(O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O[C@H]3OC[C@H](N)[C@H](O)[C@H]3O)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)(O)O[C@H]1OC[C@H](N)[C@H](O)[C@H]1O
Description: The molecule is a lipid A derivative comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying two additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying groups. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a (beta-L-Ara4N)2-(KDO)2-lipid A(2-).
Molecule SMILES: C=CC1=C(C)C(CC2=N/C(=C3/C(C(=O)OC)=C([O-])c4c3[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c4C)[C@@H](CCC(=O)[O-])[C@@H]2C)N=C1O
Description: The molecule is dianion of primary fluorescent chlorophyll catabolite. It is a conjugate base of a primary fluorescent chlorophyll catabolite.
Molecule SMILES: O=C(O)[C@@H](O)C(O)[C@H](O)C(=O)O
Description: The molecule is an arabinaric acid. It is a conjugate acid of a D-arabinarate(1-). It is an enantiomer of a L-arabinaric acid.
Molecule SMILES: O=C(O)[C@@H](O)CS(=O)(=O)O
Description: The molecule is the (R)-enantiomer of 3-sulfolactic acid. It is a conjugate acid of a (R)-3-sulfolactate. It is an enantiomer of a (S)-3-sulfolactic acid.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
Description: The molecule is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of tetracosanoic acid. It has a role as a plant metabolite. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a tetracosanoic acid.
Molecule SMILES: C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12
Description: The molecule is a sesquiterpene lactone and active principle of Feverfew (Tanacetum parthenium). It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a peripheral nervous system drug, an inhibitor and a drug allergen.
Molecule SMILES: O=C(O)[C@@H]1CCC[NH2+]1
Description: The molecule is an optically active form of prolinium having L-configuration. It has a role as a human metabolite. It is a conjugate acid of a L-proline. It is an enantiomer of a D-prolinium.
Molecule SMILES: CCCCCCCCCCCCCCCCCC(O)=NCC(=O)O
Description: The molecule is a fatty acid amide resulting from the formal condensation of the carboxy group of octadecanoic acid with the amino group of glycine. It has a role as a human metabolite. It is a N-acylglycine 18:0 and a fatty amide. It derives from an octadecanoic acid. It is a conjugate acid of a N-octadecanoylglycinate.
Molecule SMILES: Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1cc(O)ccc1O)CC2=O
Description: The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a 4-hydroxybenzoate ester.
Molecule SMILES: CC([O-])=Nc1ccc(N=Nc2c(N)ccc3cc(S(=O)(=O)O)cc([O-])c23)c(S(=O)(=O)O)c1
Description: The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. It is a conjugate base of a lissamine fast red (acid form).
Molecule SMILES: C=C(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
Description: The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23,25-triene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone.
Molecule SMILES: CCCC(=O)OCC(O)CO
Description: The molecule is a 1-monoglyceride resulting from the formal esterification of butyric acid with one of the primary hydroxy groups of glycerol. The R enantiomer is bioactive. It is a 1-monoglyceride, a fatty acid ester, a diol and a butyrate ester. It derives from a butyric acid.
Molecule SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Description: The molecule is a glucocorticoid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, an anti-asthmatic agent and an immunosuppressive agent. It derives from a hydride of a pregnane.
Molecule SMILES: CN[C@@H](Cc1ccccc1)C(=O)O
Description: The molecule is a phenylalanine derivative consisting of L-phenylalanine having a methyl substuent attached to the alpha-amino function. It is a L-phenylalanine derivative and a N-methyl-L-alpha-amino acid. It is a tautomer of a N-methyl-L-phenylalanine zwitterion.
Molecule SMILES: O=C1OC(c2ccc([O-])c(S(=O)(=O)O)c2)(c2ccc([O-])c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21.[Na+].[Na+]
Description: The molecule is an organic sodium salt that is the disodium salt of bromosulfophthalein. It has a role as a dye. It contains a bromosulfophthalein(2-). It derives from a 2-benzofuran-1(3H)-one.
Molecule SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O
Description: The molecule is a flavanone glycoside that is hesperitin having an 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has a role as an antineoplastic agent and a plant metabolite. It is a neohesperidoside, a disaccharide derivative, a dihydroxyflavanone, a member of 3'-hydroxyflavanones, a monomethoxyflavanone, a flavanone glycoside and a member of 4'-methoxyflavanones. It derives from a hesperetin.
Molecule SMILES: Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1
Description: The molecule is a member of the class of 1,3-thiazole bearing 2-cyclopentylidenehydrazino and 4-chlorophenyl substituents at positions 2 and 4 respectively. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.
Molecule SMILES: CN1CCC[C@H]1c1ccc[nH+]c1
Description: The molecule is the conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a (S)-nicotine. It is an enantiomer of a (R)-nicotinium(1+).