introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid that is (2E,4Z,6E)-4-methoxy-6-methylhepta-2,4,6-trienoic acid substituted at position 7 by an 8-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-yl group. It has a role as a metabolite. It is an enol ether, a member of dibenzofurans, a member of phenols and an alpha,beta-unsaturated monocarboxylic acid.
IUPAC name: (2E,4Z,6E)-7-(8-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-yl)-4-methoxy-6-methylhepta-2,4,6-trienoic acid
SMILES: COC(=C\C(C)=C\C1CCCc2oc3ccc(O)cc3c21)/C=C/C(=O)O
SELFIES: [C][O][C][=Branch2][Ring1][=N][=C][\C][Branch1][C][C][=C][\C][C][C][C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H22O5/c1-13(11-16(25-2)7-9-20(23)24)10-14-4-3-5-19-21(14)17-12-15(22)6-8-18(17)26-19/h6-12,14,22H,3-5H2,1-2H3,(H,23,24)/b9-7+,13-10+,16-11-
Topological polar surface area: 79.9
XLogP: 4.7
The molecule is a quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an ethoxy group at the 7-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines and a nitrile.
IUPAC name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILES: CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N=C(O)/C=C/CN(C)C
SELFIES: [C][C][O][C][=C][C][NH1][C][=C][Branch1][Ring1][C][#N][C][=Branch2][Ring1][=Branch2][=N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][C][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][N][=C][Branch1][C][O][/C][=C][/C][N][Branch1][C][C][C]
InChI: InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
Topological polar surface area: 112.0
XLogP: 4.9
The molecule is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 11, 14, 17 and 20 (the 11Z,14Z,17Z,20Z-isomer). It is an omega-6 fatty acid and a hexacosatetraenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-hexacosatetraenoate.
IUPAC name: (11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-25H2,1H3,(H,27,28)/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 9.8
The molecule is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
IUPAC name: (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(2R,3R,4R,5R,6S)-6-hydroxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](OS(=O)(=O)O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]3COS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C(=O)O)=C[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=N][O][C@H1][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][P][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][O][C@@H1][Ring2][Ring1][S][C][=Branch1][C][=O][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][#Branch1][#Branch2][O][C@@H1][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][=Branch1][C][O][C@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=N][O][C@@H1][Ring2][#Branch1][#C][O]
InChI: InChI=1S/C38H59N3O52S7/c1-6(42)39-12-15(44)22(9(3-78-96(63,64)65)83-34(12)88-26-18(47)20(49)37(91-28(26)31(52)53)87-24-11(5-80-98(69,70)71)81-33(56)14(41-95(60,61)62)25(24)93-100(75,76)77)85-36-19(48)17(46)27(29(90-36)32(54)55)89-35-13(40-94(57,58)59)16(45)23(10(84-35)4-79-97(66,67)68)86-38-21(92-99(72,73)74)7(43)2-8(82-38)30(50)51/h2,7,9-29,33-38,40-41,43-49,56H,3-5H2,1H3,(H,39,42)(H,50,51)(H,52,53)(H,54,55)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)/t7-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29+,33-,34+,35+,36+,37+,38-/m0/s1
Topological polar surface area: 914.0
XLogP: -15.3
The molecule is a benzoate ester obtained by the formal condensation of carboxy group of salicylic acid with one of the hydroxy groups of ethylene glycol It is a member of phenols, a primary alcohol and a member of salicylates. It derives from an ethylene glycol and a salicylic acid.
IUPAC name: 2-hydroxyethyl 2-hydroxybenzoate
SMILES: O=C(OCCO)c1ccccc1O
SELFIES: [O][=C][Branch1][Branch1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2
Topological polar surface area: 66.8
XLogP: 1.9
The molecule is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 2-methylhexenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 2-methylhexenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(2-methylhex-2-enoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCC=C(C)C(=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][Branch1][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/C28H46N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 400.0
XLogP: -3.8
The molecule is a branched amino hexasaccharide consisting of a linear chain of a N-acetyl-alpha-D-glucosamine residue, two L-glycero-alpha-D-manno-heptose (Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue in a (1->2), (->3), (1->5) sequence, to the Hep residue nearest to the Kdo is linked also (1->4) a beta-D-glucose residue, with the Kdo residue also carrying a further Kdo residue linked (2->4). Corresponds to a fragment of an inner core lipooligosaccharide epitope from Neisseria meningitidis. It is an amino hexasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-5-[(2R,3S,4R,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]4O[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)O[C@H]([C@@H](O)CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][=Branch2][#C][O][C@@H1][C@@H1][Branch2][Branch2][=Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Branch1][#Branch2][O][C@H1][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@H1][Ring2][Ring2][#Branch2][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][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=N][O]
InChI: InChI=1S/C44H73NO37/c1-10(52)45-19-23(61)21(59)17(8-50)72-37(19)78-35-26(64)25(63)29(12(54)4-46)74-40(35)77-34-28(66)39(75-31(14(56)6-48)36(34)79-38-27(65)24(62)22(60)18(9-51)73-38)76-33-16(3-43(71,41(67)68)81-32(33)15(57)7-49)80-44(42(69)70)2-11(53)20(58)30(82-44)13(55)5-47/h11-40,46-51,53-66,71H,2-9H2,1H3,(H,45,52)(H,67,68)(H,69,70)/t11-,12+,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-,37-,38+,39-,40-,43-,44-/m1/s1
Topological polar surface area: 630.0
XLogP: -13.4
The molecule is a retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 16. It is a retinoid and a hydroxy monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-16-hydroxyretinoate.
IUPAC name: (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(CO)CCC1
SELFIES: [C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(3)9-6-12-20(18,4)14-21/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+
Topological polar surface area: 57.5
XLogP: 4.5
The molecule is an N-arylpiperazine that is cis-ketoconazole in which the imidazol-1-yl group is replaced by a 1,2,4-triazol-1-yl group and in which the actyl group attached to the piperazine moiety is replaced by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl group. A potent P-glycoprotein and CYP3A4 inhibitor, it is used as an antifungal drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. It has a role as a P450 inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a Hedgehog signaling pathway inhibitor. It is a member of triazoles, a dioxolane, a N-arylpiperazine, a dichlorobenzene, a cyclic ketal, a conazole antifungal drug, a triazole antifungal drug and an aromatic ether.
IUPAC name: 2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
SELFIES: [C][C][C][Branch1][C][C][N][N][=C][N][Branch2][=Branch1][#Branch1][C][=C][C][=C][Branch2][Branch1][O][N][C][C][N][Branch2][Ring2][#C][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C@H1][C][O][C@][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O][C][C][Ring2][Ring1][P][C][=C][Ring2][Ring2][#Branch1][C][Ring2][Ring2][N][=O]
InChI: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
Topological polar surface area: 101.0
XLogP: 5.7
The molecule is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of butyric acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a butyric acid. It is a conjugate acid of a butyryl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] butanethioate
SMILES: 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][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.8
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 erucic acid. It has a role as a food emulsifier. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and an erucic acid.
IUPAC name: 2,3-dihydroxypropyl (Z)-docos-13-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(O)CO
SELFIES: [C][C][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][C][Branch1][C][O][C][O]
InChI: InChI=1S/C25H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h9-10,24,26-27H,2-8,11-23H2,1H3/b10-9-
Topological polar surface area: 66.8
XLogP: 8.6
The molecule is a L-tryptophan derivative that is L-tryptophan in which the hydrogen attached to the indole nitrogen replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a N-glycosyl compound, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It derives from a beta-D-glucose.
IUPAC name: (2S)-2-amino-3-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
SMILES: N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][=Branch1][C][C][=C][N][Branch2][Ring1][Ring2][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][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H22N2O7/c18-10(17(24)25)5-8-6-19(11-4-2-1-3-9(8)11)16-15(23)14(22)13(21)12(7-20)26-16/h1-4,6,10,12-16,20-23H,5,7,18H2,(H,24,25)/t10-,12+,13+,14-,15+,16+/m0/s1
Topological polar surface area: 158.0
XLogP: -3.6
The molecule is an indole alkaloid that is jerantinine A substituted with an oxo group at position 13. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a lactam, a member of phenols, an organic heteropentacyclic compound and a methyl ester. It derives from a jerantinine A.
IUPAC name: methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILES: CC[C@]12C=CC(=O)N3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(OC)c(O)cc14)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring2][Ring1][C][=Branch1][=N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][S][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][Ring2][Ring1][C][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C22H24N2O5/c1-4-21-6-5-17(26)24-8-7-22(20(21)24)13-9-15(25)16(28-2)10-14(13)23-18(22)12(11-21)19(27)29-3/h5-6,9-10,20,23,25H,4,7-8,11H2,1-3H3/t20-,21-,22-/m0/s1
Topological polar surface area: 88.1
XLogP: 2.3
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone.
IUPAC name: [(1R,3E,5R,7S,10E,12S,13S,14S)-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
SMILES: C/C1=C\[C@H]2[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C
SELFIES: [C][/C][=C][\C@H1][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C@][Ring1][P][Branch1][C][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C@@H1][C@H1][Branch1][=Branch1][C][C][Ring2][Ring1][=N][C][Ring1][Branch1][Branch1][C][C][C]
InChI: InChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(31)29(32)17-20(3)26(24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,32H,11,13,17H2,1-5H3/b14-12+,18-15+,19-16+/t20-,22-,23+,24-,26-,29+/m0/s1
Topological polar surface area: 63.6
XLogP: 5.8
The molecule is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxydocosanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxydocosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(3-hydroxydocosanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCC(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-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][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/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t31?,32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 421.0
XLogP: 3.3
The molecule is a benzoxazine bearing hydroxy and oxo substituents at positions 2 and 3 respectively. It has a role as an allelochemical and a plant metabolite. It is a benzoxazine, a lactam and a lactol.
IUPAC name: 2-hydroxy-4H-1,4-benzoxazin-3-one
SMILES: OC1=Nc2ccccc2OC1O
SELFIES: [O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][O]
InChI: InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)
Topological polar surface area: 58.6
XLogP: 0.3
The molecule is an organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is arglabin in which the exocyclic double bond has been reduced to a single bond. It is found in Artemesia adamsii. It has a role as a metabolite. It is a gamma-lactone, an epoxide, an organic heterotetracyclic compound and a sesquiterpene lactone. It derives from an arglabin.
IUPAC name: (1R,3S,6S,7S,10S,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
SMILES: CC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2C)[C@@H]13
SELFIES: [C][C][=C][C][C@][O][C@@][Ring1][Ring1][Branch1][C][C][C][C][C@@H1][C@H1][Branch1][#Branch2][O][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][P][Ring1][=C]
InChI: InChI=1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1
Topological polar surface area: 38.8
XLogP: 1.8
The molecule is the stable isotope of scandium with relative atomic mass 44.955910, 100 atom percent natural abundance and nuclear spin 7/2.
IUPAC name: scandium-45
SMILES: [Sc]
SELFIES: [Sc]
InChI: InChI=1S/Sc/i1+0
Topological polar surface area: 0.0
The molecule is a furopyran that is 5,6-dihydro-4H-furo[2,3-b]pyran-3(2H)-one which is substituted by hydroxy groups at positions 4 and 5, methyl groups at positions 2 and 5, and a heptyl group at position 6 (the 2R,4R,5S,6R stereoisomer). Isolated from the mangrove fungus Aigialus parvus BCC 5311 and from Phaeoacremonium sp., an endophytic fungus from Senna spectabilis. It has a role as a fungal metabolite and an antifungal agent. It is a furopyran, a tertiary alcohol, a secondary alcohol, a cyclic ketone and a ketene acetal.
IUPAC name: (2R,4R,5S,6R)-6-heptyl-4,5-dihydroxy-2,5-dimethyl-4,6-dihydrofuro[2,3-b]pyran-3-one
SMILES: CCCCCCC[C@H]1OC2=C(C(=O)[C@@H](C)O2)[C@@H](O)[C@]1(C)O
SELFIES: [C][C][C][C][C][C][C][C@H1][O][C][=C][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][Ring1][#Branch1][C@@H1][Branch1][C][O][C@][Ring1][N][Branch1][C][C][O]
InChI: InChI=1S/C16H26O5/c1-4-5-6-7-8-9-11-16(3,19)14(18)12-13(17)10(2)20-15(12)21-11/h10-11,14,18-19H,4-9H2,1-3H3/t10-,11-,14-,16-/m1/s1
Topological polar surface area: 76.0
XLogP: 2.6