introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion.
IUPAC name: (4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][\C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/p-1/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1
Topological polar surface area: 80.6
XLogP: 4.6
The molecule is the disulfide arising by oxidative dimerisation of glutathione amide. It is a glutathione derivative, an organic disulfide and a carboxamide. It is a tautomer of a glutathione amide disulfide dizwitterion.
IUPAC name: (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CN=C(O)[C@H](CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=N)O)N=C(O)CC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch2][Ring2][Ring1][C][S][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
Topological polar surface area: 380.0
XLogP: -10.4
The molecule is a member of the class of 1,3-oxazoles that is that is 1,3-oxazole which is substituted at positions 2, 4 and 5 by methyl, cyclohexyl, and 3-fluoro-4-sulfamoylphenyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor. It is a member of 1,3-oxazoles, an organofluorine compound and a sulfonamide.
IUPAC name: 4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzenesulfonamide
SMILES: Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1
SELFIES: [C][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][O][O][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)
Topological polar surface area: 94.6
XLogP: 3.3
The molecule is a non-proteinogenic alpha-amino acid that is histidine in which the methyl group is located at the Calpha-position. It has a role as a human urinary metabolite. It derives from a histidine.
IUPAC name: 2-amino-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
SMILES: CC(N)(Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][Branch1][C][N][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)
Topological polar surface area: 92.0
XLogP: -3.0
The molecule is an enamide resulting from the formal condensation of the amino group of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline with the carboxy group of (2E)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acrylic acid. It has a role as a Smad3 inhibitor. It is a member of isoquinolines, a pyrrolopyridine, a monocarboxylic acid amide, an aromatic ether, an enamide and a tertiary carboxamide. It is a conjugate base of a SIS3 free base(1+).
IUPAC name: (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
SMILES: COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][/C][=C][/C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][C][Ring2][Ring1][=C]
InChI: InChI=1S/C28H27N3O3/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31/h4-12,14,16-17H,13,15,18H2,1-3H3/b12-11+
Topological polar surface area: 56.6
XLogP: 4.3
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has a role as a mouse metabolite. It derives from an (11Z,14Z)-icosadienoic acid and a hexadecanoic acid.
IUPAC name: [(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,37,40H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.6
The molecule is the conjugate base of 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. It is a conjugate base of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.
IUPAC name: (E)-3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate
SMILES: O=C([O-])/C=C/C1=CC=C[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][/C][=C][C][=C][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m1/s1
Topological polar surface area: 80.6
XLogP: 0.1
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of salicyluric acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid and an O-acyl carbohydrate. It derives from a salicyluric acid. It is a conjugate acid of a salicyluric beta-D-glucuronide(1-).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxybenzoyl)amino]acetyl]oxyoxane-2-carboxylic acid
SMILES: O=C(CN=C(O)c1ccccc1O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][S][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C15H17NO10/c17-7-4-2-1-3-6(7)13(22)16-5-8(18)25-15-11(21)9(19)10(20)12(26-15)14(23)24/h1-4,9-12,15,17,19-21H,5H2,(H,16,22)(H,23,24)/t9-,10-,11+,12-,15+/m0/s1
Topological polar surface area: 183.0
XLogP: -0.6
The molecule is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-beta-D-glucosiduronic acid; major species at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a luteolin 7-O-beta-D-glucosiduronate and a luteolin 7-O-beta-D-glucosiduronic acid.
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-oxidophenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc([O-])c([O-])c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O-1][=C][Ring1][Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-2/t16-,17-,18+,19-,21+/m0/s1
Topological polar surface area: 209.0
XLogP: 2.1
The molecule is a trihydroxyoctadecenoic acid with hydroxy groups at positions C-9, -12, and 13, and an E (cis) double bond at position 10. It has a role as an adjuvant and an anti-inflammatory agent. It derives from a 13(S)-HPODE.
IUPAC name: (E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid
SMILES: CCCCC[C@H](O)[C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][/C][=C][/C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1
Topological polar surface area: 98.0
XLogP: 3.1
The molecule is a hydrochloride composed of equimolar amounts of cyclazosin and hydrogen chloride. It has a role as an alpha1B-adrenoceptor antagonist. It contains a cyclazosin.
IUPAC name: [(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)[nH]c(=N)c2cc1OC.Cl
SELFIES: [C][O][C][=C][C][N][=C][Branch2][Ring1][N][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][P][NH1][C][=Branch1][C][=N][C][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C].[Cl]
InChI: InChI=1S/C23H27N5O4.ClH/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18;/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26);1H/t16-,17+;/m0./s1
Topological polar surface area: 107.0
The molecule is a delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist. It has a role as a human metabolite. It is a delta-amino acid and an omega-amino fatty acid. It derives from a valeric acid. It is a conjugate acid of a 5-aminopentanoate. It is a tautomer of a 5-aminopentanoic acid zwitterion.
IUPAC name: 5-aminopentanoic acid
SMILES: NCCCCC(=O)O
SELFIES: [N][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
Topological polar surface area: 63.3
XLogP: -2.6
The molecule is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-).
IUPAC name: [(3R,4S,5S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@H](O)[C@@H](O)C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(O)nc3=O)C[C@@H]2O)O[C@@H]1C
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][O][C@@H1][Ring2][Ring1][P][C]
InChI: InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13-,14+,15-,17?/m1/s1
Topological polar surface area: 260.0
XLogP: -4.8
The molecule is a tricarboxylic acid dianion obtained by deprotonation of the three carboxy groups and protonation of the secondary amino group of N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a N-[(2S)-2-amino-2-carboxyethyl]-L-glutamic acid.
IUPAC name: (2S)-2-[[(2S)-2-amino-2-carboxylatoethyl]azaniumyl]pentanedioate
SMILES: N[C@@H](CN[C@@H](CCC(=O)[O-])C(=O)O)C(=O)[O-]
SELFIES: [N][C@@H1][Branch2][Ring1][C][C][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H14N2O6/c9-4(7(13)14)3-10-5(8(15)16)1-2-6(11)12/h4-5,10H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t4-,5-/m0/s1
Topological polar surface area: 163.0
XLogP: -4.6
The molecule is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a steroid acid, a 9-hydroxy steroid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane.
IUPAC name: (2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILES: C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][O][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/t13-,16+,17-,18-,20+,21-,22+/m0/s1
Topological polar surface area: 74.6
XLogP: 3.2
The molecule is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a (2-phenylethyl)carbamothioyl group. It is a glutathione conjugate and a dithiocarbamic ester. It derives from a phenethyl isothiocyanate. It is a conjugate acid of a S-[(2-phenylethyl)carbamothioyl]glutathione(1-).
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-phenylethylcarbamothioylsulfanyl)propan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](CSC(S)=NCCc1ccccc1)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][Branch2][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][C][C][S][C][Branch1][C][S][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H26N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1
Topological polar surface area: 228.0
XLogP: -2.0
The molecule is an L-tyrosine derivative that consists of L-tyrosine bearing an additional methyl substituent at position 2. An inhibitor of the enzyme tyrosine 3-monooxygenase, and consequently of the synthesis of catecholamines. It is used to control the symptoms of excessive sympathetic stimulation in patients with pheochromocytoma. It has a role as an antihypertensive agent and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid
SMILES: C[C@](N)(Cc1ccc(O)cc1)C(=O)O
SELFIES: [C][C@][Branch1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1
Topological polar surface area: 83.6
XLogP: -1.6
The molecule is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dilauroyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphoserine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)[O-])OC(=O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C30H58NO10P/c1-3-5-7-9-11-13-15-17-19-21-28(32)38-23-26(24-39-42(36,37)40-25-27(31)30(34)35)41-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25,31H2,1-2H3,(H,34,35)(H,36,37)/p-1/t26-,27+/m1/s1
Topological polar surface area: 179.0
XLogP: 6.1
The molecule is an enamide obtained by the formal condensation of 4-methoxyphenylethylamine with trans-caffeic acid. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is an enamide, a member of catechols, a monomethoxybenzene and a secondary carboxamide. It derives from a trans-caffeic acid and a 4-methoxyphenylethylamine.
IUPAC name: (E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILES: COc1ccc(CCN=C(O)/C=C/c2ccc(O)c(O)c2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C18H19NO4/c1-23-15-6-2-13(3-7-15)10-11-19-18(22)9-5-14-4-8-16(20)17(21)12-14/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+
Topological polar surface area: 78.8
XLogP: 2.7
The molecule is a imidazolidine-2,4-dione that consists of hydantoin bearing two phenyl substituents at position 5. It has a role as an anticonvulsant, a teratogenic agent, a drug allergen and a sodium channel blocker. It derives from a hydantoin.
IUPAC name: 5,5-diphenylimidazolidine-2,4-dione
SMILES: OC1=NC(c2ccccc2)(c2ccccc2)C(O)=N1
SELFIES: [O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][Ring2][Ring1][C]
InChI: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
Topological polar surface area: 58.2
XLogP: 2.5
The molecule is a nineteen carbon straight-chain fatty acid anion. Major species at pH 7.3. It has a role as a fungal metabolite. It is a straight-chain saturated fatty acid anion and a fatty acid anion 19:0. It is a conjugate base of a nonadecanoic acid.
IUPAC name: nonadecanoate
SMILES: CCCCCCCCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1
Topological polar surface area: 40.1
XLogP: 8.6
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of arachidonoyl-CoA. It has a role as a human metabolite. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an arachidonoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.5
The molecule is an organic disulfide that is didecyl disulfide in which the hydrogens of the terminal methyl groups are replaced by 3,4-dimethoxy-5-methyl-2H-pyran-2-ones groups respectively. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and an organic disulfide.
IUPAC name: 6-[10-[10-(4,5-dimethoxy-3-methyl-6-oxopyran-2-yl)decyldisulfanyl]decyl]-3,4-dimethoxy-5-methylpyran-2-one
SMILES: COc1c(C)c(CCCCCCCCCCSSCCCCCCCCCCc2oc(=O)c(OC)c(OC)c2C)oc(=O)c1OC
SELFIES: [C][O][C][C][Branch1][C][C][=C][Branch2][Ring2][O][C][C][C][C][C][C][C][C][C][C][S][S][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=Ring1][O][C][O][C][=Branch1][C][=O][C][=Ring2][Ring2][#Branch2][O][C]
InChI: InChI=1S/C36H58O8S2/c1-27-29(43-35(37)33(41-5)31(27)39-3)23-19-15-11-7-9-13-17-21-25-45-46-26-22-18-14-10-8-12-16-20-24-30-28(2)32(40-4)34(42-6)36(38)44-30/h7-26H2,1-6H3
Topological polar surface area: 140.0
XLogP: 9.7
The molecule is the 6-isomer of Alexa Fluor 488. It has a role as a fluorochrome. It contains an Alexa Fluor 488 para-isomer(2-).
IUPAC name: dilithium;3-amino-9-(2,5-dicarboxyphenyl)-6-iminoxanthene-4,5-disulfonate
SMILES: N=c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)[O-])c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.[Li+].[Li+]
SELFIES: [N][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O][O][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O].[Li+1].[Li+1]
InChI: InChI=1S/C21H14N2O11S2.2Li/c22-13-5-3-10-15(12-7-8(20(24)25)1-2-9(12)21(26)27)11-4-6-14(23)19(36(31,32)33)17(11)34-16(10)18(13)35(28,29)30;;/h1-7,22H,23H2,(H,24,25)(H,26,27)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
Topological polar surface area: 265.0
The molecule is an alkane that is butane substituted by a methyl group at position 2. It has a role as a refrigerant.
IUPAC name: 2-methylbutane
SMILES: CCC(C)C
SELFIES: [C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
Topological polar surface area: 0.0
XLogP: 2.6
The molecule is a long chain fatty acid consisting of hexadecanoic (palmitic) acid carrying a methoxy substituent at position 2; naturally occurring only in the phospholipids of sponges. It derives from a hexadecanoic acid.
IUPAC name: 2-methoxyhexadecanoic acid
SMILES: CCCCCCCCCCCCCCC(OC)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
Topological polar surface area: 46.5
XLogP: 6.9
The molecule is a flavanone 7-O-beta-D-glucoside that consists of 7-hydroxyflavanone attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is a flavanone 7-O-beta-D-glucoside and a monosaccharide derivative.
IUPAC name: 2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: O=C1CC(c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21
SELFIES: [O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][N]
InChI: InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1
Topological polar surface area: 126.0
XLogP: 0.7