blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: CCCC[C@H](C)[C@@H]1CC(O)=NCC(O)=N[C@@H](C(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](Cc2ccccc2)C(=O)O1
Description: The molecule is a 19-membered cyclodepsipeptide that is isolated from the fermentation broth of marine actinomycete Salinispora arenicola; it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyloctanoic acid.
Molecule SMILES: N=C(N)NCC(=O)O
Description: The molecule is zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoacetic acid.
Molecule SMILES: CC(O)=Nc1ccc(C(=O)O)c(O)c1
Description: The molecule is a amidobenzoic acid that consists of salicylic acid bearing an acetamido substituent at position 4. It is an amidobenzoic acid and a monohydroxybenzoic acid. It derives from a salicylic acid.
Molecule SMILES: C[C@@H](O)CCO
Description: The molecule is a butane-1,3-diol of R-configuration. It is an enantiomer of a (S)-butane-1,3-diol. It derives from a hydride of a butane.
Molecule SMILES: C[C@@H](CC(O)=NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O)C(=O)O
Description: The molecule is a member of the class of 4-pyridones that is aspernigrin A (2-benzyl-4-pyridone-5-carboxamide) in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger and several other Aspergillus species. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyridones. It derives from an aspernigrin A.
Molecule SMILES: O=C(O)CCCCCCCC1OC1C/C=C\CCCCCO
Description: The molecule is an octadecanoid that is 9,10-epoxy-(12Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an octadecanoid, an omega-hydroxy fatty acid and an epoxy fatty acid. It derives from a linoleic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxy-(12Z)-octadecenoate.
Molecule SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
Description: The molecule is a pentacyclic triterpenoid that is urs-12-ene substituted by an oxo group at position 3, a carboxy group at position 28 and a hydroxy group at position 23. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a monocarboxylic acid. It derives from a hydride of an ursane.
Molecule SMILES: Oc1c(Br)cc(Br)cc1Br
Description: The molecule is a bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. It is commonly used as a fungicide and in the preparation of flame retardants. It has a role as an environmental contaminant, a fungicide and a marine metabolite.
Molecule SMILES: N=c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])O3)c2[nH]1
Description: The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from global deprotonation of the triphosphate OH groups of 2'-deoxyguanosine 5'-triphosphate. It is a conjugate base of a dGTP(3-).
Molecule SMILES: O=C([O-])CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\CCO
Description: The molecule is a docosanoid anion that is the conjugate base of 22-hydroxyprotectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 22-hydroxyprotectin D1.
Molecule SMILES: Cc1cccc(Nc2ccccc2C(=O)O)c1C
Description: The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an antirheumatic drug, a non-steroidal anti-inflammatory drug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an environmental contaminant and a xenobiotic. It is an aminobenzoic acid and a secondary amino compound.
Molecule SMILES: NCCCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H](N)CO)C(=O)O
Description: The molecule is a tripeptide formed from L-serine, L-tryptophan and L-lysine residues joined in sequence by peptide linkages. It derives from a L-serine, a L-tryptophan and a L-lysine.
Molecule SMILES: O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2]
Description: The molecule is a hydrate that is the hexahydrate form of cobalt dinitrate. It is a hydrate, a cobalt salt and an inorganic nitrate salt. It contains a cobalt dinitrate.
Molecule SMILES: C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Description: The molecule is a bile acid taurine conjugate of deoxycholic acid. It has a role as a human metabolite. It derives from a deoxycholic acid. It is a conjugate acid of a taurodeoxycholate.
Molecule SMILES: C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
Description: The molecule is a steroid alkaloid that consists of tomatine which has undergone formal dehydrogenation across positions 5 and 6. Found in tomatoes. It has a role as a plant metabolite, an antifungal agent and a phytotoxin. It is a glycoside, a steroid alkaloid, a tetrasaccharide derivative and an alkaloid antibiotic. It derives from a tomatine.
Molecule SMILES: O=C(O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a 2-(D-glucosyloxy)benzoic acid with beta configuration at the anomeric centre. It has a role as an anti-inflammatory agent and a plant metabolite. It derives from a beta-D-glucose. It is a conjugate acid of a 2-(beta-D-glucopyranosyloxy)benzoate.
Molecule SMILES: C=CCCCC1CC1=C
Description: The molecule is a member of the class of cyclopropanes that is 1-methylidenecyclopropane carrying an additional pent-4-en-1-yl substituent at position 2. It is a member of cyclopropanes and an olefinic compound.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CN=C(O)Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Description: The molecule is a glycophytoceramide having a 6-deoxy-6-(N'-naphthoureido)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.
Molecule SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O
Description: The molecule is a sulfoglycosphingolipid that is sphingosine substituted on O-1 by a 3-O-sulfo-beta-D-galactosyl group; sulfatide in which one acyl chain has been removed by ozonolysis.
Molecule SMILES: N=C1CCCN1Cc1nc(O)nc(O)c1Cl
Description: The molecule is a member of the class of pyrimidones that is uracil substituted by chloro and (2-iminopyrrolidin-1-yl)methyl groups at positions 5 and 6 respectively. Used (as the hydrochloride salt) in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is a pyrimidone, an organochlorine compound, a carboxamidine and a member of pyrrolidines. It derives from a uracil. It is a conjugate base of a tipiracil(1+).
Molecule SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=NCCCC[C@H](N)C(=O)O)[n-]1
Description: The molecule is an organophosphate oxoanion that is CMP(2-) in which the 2-keto group on the cytosine ring is substituted by an epsilon-L-lysyl residue. Major structure at pH 7.3 (according to Marvin v. 6.2.0). It is a conjugate base of a lysidine monophosphate.
Molecule SMILES: COC1C(c2ccccc2)C(c2ccccc2)C(O)C(=O)N1C
Description: The molecule is a member of the class of piperidones that is 1-methylpiperidin-2-one in which a hydrogen at positions 3,4,5 and 6 has been replaced by hydroxy, phenyl, phenyl and methoxy groups, respectively. It has a role as a plant metabolite. It is a delta-lactam, a secondary alcohol and a member of piperidones.
Molecule SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
Description: The molecule is a pentacyclic triterpenoid that is ursolic acid substituted by an additional hydroxy group at position 23. It has been isolated from Lagerstroemia speciosa and Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from an ursolic acid. It derives from a hydride of an ursane.
Molecule SMILES: COC(C)(C)/C=C/C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](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-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 25. 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, an ether and a secondary alcohol.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
Description: The molecule is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trioleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trioleoyl 2-monolysocardiolipin.
Molecule SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Description: The molecule is a phosphatidylcholine 42:6 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an icosanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
Molecule SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])O)N=C([O-])CCCCCCCCCCCCCCCCCCC
Description: The molecule is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as eicosanoyl. It is a conjugate base of a N-icosanoylsphingosine 1-phosphate.
Molecule SMILES: O=C([O-])C(=O)C(O)C(=O)[O-]
Description: The molecule is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-oxosuccinic acid; major species at pH 7.3. It is a dicarboxylic acid dianion, an oxo carboxylic acid anion and a C4-dicarboxylate. It is a conjugate base of a 2-hydroxy-3-oxosuccinic acid.
Molecule SMILES: N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)[O-]
Description: The molecule is an L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3. It is an organophosphate oxoanion and a L-alpha-amino acid anion. It is a conjugate base of a fructoselysine 6-phosphate.
Molecule SMILES: O=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)c1ccccc1
Description: The molecule is an N-acyl-L-tyrosine that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a N-acyl-L-tyrosine and a member of benzamides.
Molecule SMILES: COc1cc2c(CCN=C(C)O)c[nH]c2cc1O
Description: The molecule is a member of the class of tryptamines that is melatonin with a hydroxy group substituent at position 6. It has a role as a metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a melatonin.
Molecule SMILES: O=C1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
Description: The molecule is a galactonolactone derived from D-galactonic acid. It has a role as a human metabolite. It derives from a D-galactonic acid.
Molecule SMILES: CC(O)=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I
Description: The molecule is a member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound, a member of benzoic acids and a member of acetamides. It is a conjugate acid of an amidotrizoic acid anion.
Molecule SMILES: C[C@@H]1CC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@@]132
Description: The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxypentalenate.
Molecule SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[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@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a hexasaccharide derivative consisting of 1D-myo-inositol carrying at O-2 an alpha-D-mannosyl residue and at O-6 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl pentasaccharide chain. It derives from a myo-inositol.
Molecule SMILES: COc1c(O)c(C)c(C/C=C(\C)CCCCCCc2ccccc2)oc1=O
Description: The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a member of 2-pyranones, an ether and a polyketide.
Molecule SMILES: CO[C@@H]1CC(=O)C=CC[C@@]1(O)/C=C\c1ccccc1
Description: The molecule is a cyclic ketone that is cyclohept-2-en-1-one substituted by a hydroxy group at position 5, a methoxy group at position 6 and a 2-phenylethenyl group at position 5 (the 5R,6R stereoisomers). Isolated from the rootwood of Aeschynomene mimosifolia, it exhibits cytotoxic towards human cancer cell lines. It has a role as a metabolite. It is an enone, an ether, a tertiary alcohol, a member of styrenes and a cyclic ketone.
Molecule SMILES: O=P(O)(O)OC[C@@H](O)[C@H](O)[C@H](O)CO
Description: The molecule is an alditol 5-phosphate and an arabinitol phosphate. It derives from a L-arabinitol and a D-arabinitol. It is a conjugate acid of a D-arabinitol 1-phosphate(2-).
Molecule SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@@H](O)C(=O)[C@@H](C)O3)O2)c(=O)nc1O
Description: The molecule is a dTDP-sugar having 4-dehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose(2-).
Molecule SMILES: CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O
Description: The molecule is an oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid. It has a role as a metabolite. It is a polyunsaturated fatty acid, an oxylipin and a long-chain fatty acid.
Molecule SMILES: CCC(C)(O)C#CC#CC(C)(O)CC
Description: The molecule is an acetylenic compound that is deca-4,6-diyne substituted by methyl groups at positions 3 and 8 and hydroxy groups at positions 3 and 8 respectively. It has a role as a metabolite. It is an acetylenic compound and a diol.
Molecule SMILES: O=C([O-])[C@H](O)C(=O)CO
Description: The molecule is the conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-2,4-dihydroxy-3-oxobutanoic acid. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoate.
Molecule SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Description: The molecule is a phosphatidylcholine 40:6 in which the acyl groups at C-1 and C-2 are (11Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a cis-vaccenic acid and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
Molecule SMILES: COC(=O)/C=C(\C)CC/C=C(\C)CC[C@H](OP(=O)(O)O)C(C)(C)O
Description: The molecule is a sesquiterpenoid, a methyl ester, a tertiary alcohol, an enoate ester and a phosphate monoester.
Molecule SMILES: O=CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
Description: The molecule is a polyunsaturated fatty acid that is arachidonic acid substituted at position 20 by an oxo group. It is a long-chain fatty acid, a polyunsaturated fatty acid and an omega-oxo fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 20-oxoarachidonate.
Molecule SMILES: O=S(=O)(O)O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO
Description: The molecule is a monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 4. It derives from a D-galactopyranose.
Molecule SMILES: C/C1=C2/N=C(/C=C3\N/C(=C(/C)C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=N)[O-])[C@@H]4CCC(=O)O)[C@@](C)(CC(=N)[O-])[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O
Description: The molecule is a precorrin carboxylic acid anion that is the dianionic form of hydrogenobyrinic acid a,c-diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid a,c-diamide. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-).
Molecule SMILES: O=C(O)[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
Description: The molecule is the furanose form of D-fructuronic acid. It derives from a D-fructofuranose. It is a conjugate acid of a D-fructofuranuronate.
Molecule SMILES: NCCC=O
Description: The molecule is a propanal having an amino substituent at the 3-position It is an omega-aminoaldehyde and a member of propanals. It is a conjugate base of a 3-ammoniopropanal.
Molecule SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(C)=O
Description: The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It derives from an acetic acid. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion.
Molecule SMILES: COc1cccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)c1
Description: The molecule is a nitrile that acts as an L-type calcium channel blocker. It has a role as a calcium channel blocker, an anti-arrhythmia drug and a vasodilator agent. It is an aromatic ether, a nitrile and a tertiary amino compound.
Molecule SMILES: COc1cc(O)ccc1[C@@H]1COc2cc(O)ccc2[C@H]1O
Description: The molecule is a member of the class of isoflavans that is isoflavan with hydroxy substituents at positions 4, 7 and 4' and a methoxy group at position 2 (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene and a member of hydroxyisoflavans.
Molecule SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CCC2=O
Description: The molecule is the 3-beta-D-glucuronide of estrone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an estrone. It is a conjugate acid of an estrone 3-O-(beta-D-glucuronide)(1-).
Molecule SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
Description: The molecule is a hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions. It has a role as a plant metabolite. It is a 7-hydroxyflavonol and a hexahydroxyflavone. It is a conjugate acid of a gossypetin-3-olate and a gossypetin(1-).
Molecule SMILES: CC(=O)C[C@H]1CCCN1C
Description: The molecule is a 1-(1-methylpyrrolidin-2-yl)acetone that has R configuration. It is a pyrrolidine alkaloid found in the coca plant, Erythroxylum coca. It has a role as a plant metabolite. It is a 1-(1-methylpyrrolidin-2-yl)acetone and a pyrrolidine alkaloid. It is an enantiomer of a (-)-hygrine.
Molecule SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)O
Description: The molecule is a glucosaminylphosphodolichol. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a N-acetyl-D-glucosaminyldiphosphodolichol(2-).
Molecule SMILES: C[C@H](N)C(=O)N1CCC[C@H]1C(O)=NCC(=O)O
Description: The molecule is a tripeptide composed of L-alanine, L-proline and glycine joined in sequence by peptide linkages. It is a tautomer of a L-alanyl-L-prolylglycine zwitterion.
Molecule SMILES: C/C=C1\N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](CCN)N=C(O)[C@H](CCN)N=C(O)[C@@H](CO)N=C(O)[C@@H](N=C(O)C[C@H](O)CCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)N=C(O)[C@H]([C@H](O)C(=O)O)N=C1O
Description: The molecule is a member of the class of syringomycins that has 3-hydroxydodecanoyl as the fatty acyl tail group. It is isolated from Pseudomonas syringae pv. syringae and exhibits phytotoxic and antifungal properties. It has a role as a phytotoxin and an antifungal agent. It is a syringomycin and a lipopeptide antibiotic.
Molecule SMILES: O=C1C=C(O)c2c(O)cc(O)c(C3=C(O)c4c([O-])cc([O-])cc4C(=O)C3=O)c2C1=O
Description: The molecule is dianion of 3,8'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate base of a 3,8'-biflaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,7,2'-triolate.
Molecule SMILES: COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)cc1OC
Description: The molecule is an organic cation that is the conjugate acid of (R)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrahydropapaverine.
Molecule SMILES: C[C@](O)(CCCCCCCCCCCCc1ccccc1)C[C@]1(C)OC(=O)C[C@@H]1O
Description: The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a diol and a butan-4-olide.
Molecule SMILES: CC1(C)[C@H]2CC[C@]1(C)[C@H](OP(=O)(O)OP(=O)(O)O)C2
Description: The molecule is a monoterpenyl phosphate that is the O-diphospho derivative of (-)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (-)-borneol. It is a conjugate acid of a (-)-bornyl diphosphate(3-). It is an enantiomer of a (+)-bornyl diphosphate.
Molecule SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OP(=O)([O-])O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
Description: The molecule is the conjugate base of oleandomycin 2'-O-phosphate having an anionic phosphate group and a protonated tertiary amino group. It derives from an oleandomycin. It is a conjugate base of an oleandomycin 2'-O-phosphate.