introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dimeric isoquinoline alkaloid isolated from Ancistrocladus abbreviatus and has been shown to exhibit anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It is an isoquinoline alkaloid, a polyphenol, a ring assembly, a member of isoquinolines, an aromatic ether, a methoxynaphthalene and a member of naphthols.
IUPAC name: (1S,3S)-5-[3-[4-[(1S,3S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol
SMILES: COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@H](C)N[C@H]4C)cc(-c3cc(-c4c(O)cc(O)c5c4C[C@H](C)N[C@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c12
SELFIES: [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C@H1][Branch1][C][C][N][C@H1][Ring1][#Branch1][C][C][=C][Branch2][Branch1][Ring1][C][=C][C][Branch2][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C@H1][Branch1][C][C][N][C@H1][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][O][O][C][Branch1][C][O][=C][Ring2][Branch1][=Branch1][Ring2][Ring2][P]
InChI: InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23-,24-/m0/s1
Topological polar surface area: 164.0
XLogP: 8.3
The molecule is a glycosyl alditol derivative consisting of beta-D-galactopyranose and N-acetyl-D-galactosaminitol joined in sequence by a (1->3) glycosidic bond. It is a glycosyl alditol derivative and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-D-galactosaminitol.
IUPAC name: N-[(2S,3R,4S,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
SMILES: CC(O)=N[C@@H](CO)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@@H1][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@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C14H27NO11/c1-5(19)15-6(2-16)13(9(21)7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h6-14,16-18,20-24H,2-4H2,1H3,(H,15,19)/t6-,7+,8+,9-,10-,11-,12+,13+,14-/m0/s1
Topological polar surface area: 209.0
XLogP: -5.2
The molecule is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 19. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a long-chain fatty acid, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 19-hydroxyleukotriene B4(1-).
IUPAC name: (5S,6Z,8E,10E,12R,14Z)-5,12,19-trihydroxyicosa-6,8,10,14-tetraenoic acid
SMILES: CC(O)CCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
SELFIES: [C][C][Branch1][C][O][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][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O5/c1-17(21)11-6-2-3-7-12-18(22)13-8-4-5-9-14-19(23)15-10-16-20(24)25/h3-5,7-9,13-14,17-19,21-23H,2,6,10-12,15-16H2,1H3,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t17?,18-,19-/m1/s1
Topological polar surface area: 98.0
XLogP: 2.4
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid.
IUPAC name: (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@@]3(C(=O)[O-])C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][O][C@@H1][O][C@H1][Branch2][Ring2][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][P][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O][C][Branch1][C][O-1][=N][Ring2][Ring2][Branch1]
InChI: InChI=1S/C18H28N3O16P/c19-9-1-2-21(17(31)20-9)15-13(28)12(27)8(35-15)5-34-38(32,33)37-18(16(29)30)3-6(23)10(25)14(36-18)11(26)7(24)4-22/h1-2,6-8,10-15,22-28H,3-5H2,(H,29,30)(H,32,33)(H2,19,20,31)/p-2/t6-,7+,8+,10+,11+,12+,13+,14+,15+,18+/m0/s1
Topological polar surface area: 318.0
XLogP: -6.2
The molecule is a member of the class of cleistanthins that is the 4-O-3,4-di-O-methyl-beta-D-xylopyranoside of 1,3-dihydronaphtho[2,3-c]furan-4-ol which is substituted by an oxo group at position 1, methoxy groups at positions 6 and 7, and a 1,3-benzodioxol-5-yl group at position 9. It is one of the toxic principles in Cleistanthus collinus. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a diuretic. It is a xylose derivative and a member of cleistanthins.
IUPAC name: 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
SMILES: COc1cc2c(O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C@@H1][O][C][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][#Branch2][O][C][=C][Branch2][Ring1][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][#C][O][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28+/m1/s1
Topological polar surface area: 120.0
XLogP: 3.0
The molecule is alpha-D-GalpN-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp in which the configuration of the anomeric carbon of the galactose residue at the reducing end is beta.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N)[C@@H](O)[C@@H](CO)O[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@@H1][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][N][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H33NO14/c1-4-8(22)12(26)13(27)18(29-4)33-15-14(10(24)6(3-21)30-16(15)28)32-17-7(19)11(25)9(23)5(2-20)31-17/h4-18,20-28H,2-3,19H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13-,14-,15+,16+,17+,18-/m0/s1
Topological polar surface area: 254.0
XLogP: -5.5
The molecule is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by an (N-methylpiperidinio)methyl group. It has a role as a hapten. It is a monocarboxylic acid amide, a piperidinium ion and a member of benzamides.
IUPAC name: N-(2-hydroxyethyl)-4-[(1-methylpiperidin-1-ium-1-yl)methyl]benzamide
SMILES: C[N+]1(Cc2ccc(C(O)=NCCO)cc2)CCCCC1
SELFIES: [C][N+1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][O][=N][C][C][O][C][=C][Ring1][N][C][C][C][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H24N2O2/c1-18(10-3-2-4-11-18)13-14-5-7-15(8-6-14)16(20)17-9-12-19/h5-8,19H,2-4,9-13H2,1H3/p+1
Topological polar surface area: 49.3
XLogP: 1.2
The molecule is an L-valine derivative in which one of the amino hydrogens of L-valine has been replaced by an acetyl group. It is a N-acetyl-L-amino acid and a L-valine derivative. It is a conjugate acid of a N-acetyl-L-valinate.
IUPAC name: (2S)-2-acetamido-3-methylbutanoic acid
SMILES: CC(O)=N[C@H](C(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m0/s1
Topological polar surface area: 66.4
XLogP: 0.0
The molecule is a tetracyclic diterpenoid that is 1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-11-one substituted at positions 5, 5a and 6 by hydroxy groups, positions 1, 1, 7 and 9 by methyl groups, position 4 by a hydroxymethyl group and position 1 by an oxo group (the 1aR,2S,5R,5aR,6S,8aS,9R,10aR diastereomer). It is a tetracyclic diterpenoid and a cyclic terpene ketone.
IUPAC name: (1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILES: CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
SELFIES: [C][C][=C][C@][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][C][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@][Ring1][O][Branch1][C][O][C@H1][Ring1][#C][O][C@H1][C@@H1][Branch1][#Branch1][C][C@H1][Ring2][Ring1][C][C][C][Ring1][=Branch1][Branch1][C][C][C]
InChI: InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1
Topological polar surface area: 98.0
XLogP: 0.2
The molecule is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It derives from an acetic acid. It is a conjugate acid of a phenylacetate.
IUPAC name: 2-phenylacetic acid
SMILES: O=C(O)Cc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
Topological polar surface area: 37.3
XLogP: 1.4
The molecule is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)benzyl]oxy}ethyl]imidazole that is the (R)-enantiomer of fenticonazole. It is a conjugate base of a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole.
IUPAC name: 1-[(2R)-2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole
SMILES: Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][P][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2/t24-/m0/s1
Topological polar surface area: 52.4
XLogP: 6.7
The molecule is a steroid glucosiduronic acid that is 5alpha-androstane-3beta,17beta-diol having a single beta-D-glucuronic acid residue attached at position 17. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid and a 3beta-hydroxy steroid. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-).
IUPAC name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][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][C][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C25H40O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
Topological polar surface area: 137.0
XLogP: 2.8
The molecule is a benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. It has a role as a genotoxin, an allelochemical and a plant metabolite. It is a conjugate acid of a catecholate(1-).
IUPAC name: benzene-1,2-diol
SMILES: Oc1ccccc1O
SELFIES: [O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Topological polar surface area: 40.5
XLogP: 0.9
The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucosyl and beta-D-glucuronosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.
IUPAC name: (2S,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES: NCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
SELFIES: [N][C][C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][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@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C14H25NO12/c15-1-2-24-13-9(21)10(8(20)11(27-13)12(22)23)26-14-7(19)6(18)5(17)4(3-16)25-14/h4-11,13-14,16-21H,1-3,15H2,(H,22,23)/t4-,5-,6+,7-,8+,9-,10+,11+,13-,14+/m1/s1
Topological polar surface area: 222.0
XLogP: -6.6
The molecule is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by carboxymethyl and hydroxymethyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 4'-carbamimidoylbiphenyl-4-yl group (the S,S-diastereoisomer). A figrinogen receptor antagonist. It has a role as a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a monocarboxylic acid, a carboxamidine and a member of pyrrolidin-2-ones.
IUPAC name: 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetic acid
SMILES: N=C(N)c1ccc(-c2ccc(OC[C@@H]3C[C@@H](CC(=O)O)C(O)=N3)cc2)cc1
SELFIES: [N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C@@H1][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1
Topological polar surface area: 126.0
XLogP: 1.5
The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and myristoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from an oleic acid.
IUPAC name: [(2S)-3-hydroxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33,36H,3-15,18-32H2,1-2H3/b17-16-/t33-/m0/s1
Topological polar surface area: 72.8
XLogP: 13.1
The molecule is conjugate base of prostaglandin A1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin A1.
IUPAC name: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1
Topological polar surface area: 77.4
XLogP: 5.0
The molecule is a pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an ursane.
IUPAC name: (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
SMILES: C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
SELFIES: [C][C@H1][C@H1][Branch1][C][C][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][P][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][C@H1][Ring2][Ring1][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
Topological polar surface area: 20.2
XLogP: 9.0
The molecule is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is a conjugate base of a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine.
IUPAC name: (2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
SMILES: CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1
SELFIES: [C][N][C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Ring1][S][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1
Topological polar surface area: 12.5
XLogP: 3.8
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide, an acetate ester and a tertiary alpha-hydroxy ketone.
IUPAC name: [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] acetate
SMILES: CC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]3(C)CC[C@H]3[C@@H](/C=C(\C)C(=O)[C@@]2(O)C[C@@H]1C)C3(C)C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][C@H1][O][C@][Ring1][Ring1][Branch1][C][C][C][C][C@H1][C@@H1][Branch2][Ring1][=Branch1][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C@@][Ring1][#C][Branch1][C][O][C][C@@H1][Ring2][Ring1][Ring1][C][C][Ring1][=N][Branch1][C][C][C]
InChI: InChI=1S/C22H32O5/c1-11-9-15-14(20(15,4)5)7-8-21(6)19(27-21)16-17(26-13(3)23)12(2)10-22(16,25)18(11)24/h9,12,14-17,19,25H,7-8,10H2,1-6H3/b11-9+/t12-,14-,15+,16+,17-,19+,21+,22+/m0/s1
Topological polar surface area: 76.1
XLogP: 3.0
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid. It has a role as a plant metabolite. It is a cyclitol carboxylic acid and a cinnamate ester. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a trans-5-O-caffeoyl-D-quinate.
IUPAC name: (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
Topological polar surface area: 165.0
XLogP: -0.4
The molecule is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is heptadecanoyl. It has a role as a mouse metabolite. It derives from a heptadecanoic acid.
IUPAC name: [(2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H83N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-39,43H,6-37H2,1-5H3,(H-,41,44,45,46)/t38-,39+/m0/s1
Topological polar surface area: 108.0
XLogP: 13.3
The molecule is an arenesulfonate that is the conjugate base of 4-formylbenzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-formylbenzenesulfonic acid.
IUPAC name: 4-formylbenzenesulfonate
SMILES: O=Cc1ccc(S(=O)(=O)[O-])cc1
SELFIES: [O][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1
Topological polar surface area: 82.6
XLogP: 0.1
The molecule is a tetracyclic triterpenoid that is a rearranged pentanortriterpenoid derived from cycloartane. Isolated from the leaves and stem of Schisandra lancifolia, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an oxaspiro compound, a tetracyclic triterpenoid, a gamma-lactone, a diol and a monocarboxylic acid.
IUPAC name: (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid
SMILES: C[C@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]([C@](C)(O)CO)[C@@]4(CCC(=O)O4)C[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][C][C][C@@H1][Branch1][#Branch2][C@][Branch1][C][C][Branch1][C][O][C][O][C@@][Branch1][#Branch2][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C][C@H1][Ring1][P][C][C][C@][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C25H40O6/c1-15(21(28)29)17-8-11-23(3)18-5-6-19(24(4,30)14-26)25(12-9-20(27)31-25)13-16(18)7-10-22(17,23)2/h15-19,26,30H,5-14H2,1-4H3,(H,28,29)/t15-,16+,17+,18-,19-,22+,23-,24+,25+/m0/s1
Topological polar surface area: 104.0
XLogP: 4.1