introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a prenylated member of the class of pterocarpans and an organic heteropentacyclic compound that is 2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol in which both of the hydrogens at position 3 have been replaced by methyl groups (the R,R stereoisomer). It is found in found in the seeds of Phaseolus vulgaris (French bean) and in the stems of Erythrina subumbrans. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, a member of pterocarpans and a member of phenols.
IUPAC name: (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaen-7-ol
SMILES: CC1(C)CCc2c(ccc3c2O[C@H]2c4ccc(O)cc4OC[C@@H]32)O1
SELFIES: [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][O][C][=C][C][=C][Ring1][=Branch1][O][C@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=C][Ring1][O][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H20O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-6,9,15,19,21H,7-8,10H2,1-2H3/t15-,19-/m0/s1
Topological polar surface area: 47.9
XLogP: 3.6
The molecule is a naphthol carrying a hydroxy group at position 2. It has a role as an antinematodal drug, a genotoxin, a human xenobiotic metabolite and a mouse metabolite.
IUPAC name: naphthalen-2-ol
SMILES: Oc1ccc2ccccc2c1
SELFIES: [O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
Topological polar surface area: 20.2
XLogP: 2.7
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 12-hydroxyoctadecanoic acid. It is a conjugate acid of a 12-[(9Z)-octadecenoyloxy]octadecanoate.
IUPAC name: 12-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/b14-13-
Topological polar surface area: 63.6
XLogP: 14.4
The molecule is a dipeptide formed from L-histidine and L-proline residues. It has a role as a metabolite. It is a tautomer of a His-Pro zwitterion.
IUPAC name: (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1
Topological polar surface area: 112.0
XLogP: -2.9
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of scutellarin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a scutellarin.
IUPAC name: (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc([O-])cc4)cc(=O)c3c(O)c2O)[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][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][=Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1
Topological polar surface area: 206.0
XLogP: 1.4
The molecule is a hydroxy fatty acid anion that is the conjugate base of (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid.
IUPAC name: (3S,6R)-6-hydroxy-3,7-dimethyloctanoate
SMILES: CC(C)[C@H](O)CC[C@H](C)CC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m0/s1
Topological polar surface area: 60.4
XLogP: 2.6
The molecule is a tetracyclic diterpenoid that is a semisynthetic analogue of sordadin. It has a tetracyclic diterpene glycoside structure. It has a role as an antifungal agent and a protein synthesis inhibitor. It is a glycoside, a monosaccharide derivative, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a sordarin.
IUPAC name: (1R,2S,4R,5R,8R,9S,11S)-2-[[(3aR,4R,6R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILES: CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(CO[C@H]2C[C@@H]4OC(C)(C)O[C@@H]4[C@@H](C)O2)[C@]13C(=O)O
SELFIES: [C][C][Branch1][C][C][C][=C][C@@H1][C][C@][Branch1][Ring1][C][=O][C@@H1][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C][C@@][Ring1][=N][Branch2][Ring1][=Branch2][C][O][C@H1][C][C@@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C@@H1][Branch1][C][C][O][Ring1][N][C@][Ring2][Ring1][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H42O7/c1-15(2)21-9-18-11-27(13-30)20-8-7-16(3)19(20)12-28(18,29(21,27)25(31)32)14-33-23-10-22-24(17(4)34-23)36-26(5,6)35-22/h9,13,15-20,22-24H,7-8,10-12,14H2,1-6H3,(H,31,32)/t16-,17-,18-,19-,20-,22+,23-,24-,27+,28+,29+/m1/s1
Topological polar surface area: 91.3
XLogP: 3.5
The molecule is an alkyl diphosphate having bromohydrin as the alkyl group. It has a role as a phosphoantigen. It is an alkyl diphosphate and an organobromine compound.
IUPAC name: (4-bromo-3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate
SMILES: CC(O)(CBr)CCOP(=O)(O)OP(=O)(O)O
SELFIES: [C][C][Branch1][C][O][Branch1][Ring1][C][Br][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)
Topological polar surface area: 134.0
XLogP: -2.0
The molecule is a C24:1-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-tetracosenoyl-CoA. It is a C24:1-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z)-tetracosenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(Z)-tetracos-15-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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][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/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b12-11-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 400.0
XLogP: 4.8
The molecule is a member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic amine and a member of imidazolines.
IUPAC name: N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
SMILES: c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
SELFIES: [C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=N][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)
Topological polar surface area: 27.6
XLogP: 2.6
The molecule is an ether in which the two groups attached to the central oxygen atom are methyl and 2,2-dichloro-1,1-difluoroethyl. It has a role as an inhalation anaesthetic, a non-narcotic analgesic, a hepatotoxic agent and a nephrotoxic agent. It is an organofluorine compound, an organochlorine compound and an ether.
IUPAC name: 2,2-dichloro-1,1-difluoro-1-methoxyethane
SMILES: COC(F)(F)C(Cl)Cl
SELFIES: [C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Cl]
InChI: InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3
Topological polar surface area: 9.2
XLogP: 2.2
The molecule is a glycosylgalactose consisting of beta-L-fucopyranose and D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-L-fucose and a D-galactopyranose.
IUPAC name: (2S,3S,4R,5S,6R)-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)7(16)8(17)12(20-3)22-10-6(15)4(2-13)21-11(19)9(10)18/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9+,10-,11?,12+/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is a member of the class of octahydronaphthalenes that is 1,2,3,4,4a,7,8,8a-octahydronaphthalene which is substituted at position 1 by a 3-hydroxy-3-methylpent-1-en-5-yl group and a methyl group, and by further methyl groups at positions 2, 4, and 5 (the 1R,2S,4aS,8aS stereoisomer; the stereochemistry at the tertiary alcohol was not determined). It is a diterpenoid, a member of octahydronaphthalenes and a tertiary allylic alcohol.
IUPAC name: 5-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
SMILES: C=CC(C)(O)CC[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@@H]12
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][C][C][C][C@][Branch1][C][C][C][Branch1][C][C][=C][C][C][C@@H1][Ring1][=C][Ring1][Branch2]
InChI: InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17+,18?,19+,20+/m0/s1
Topological polar surface area: 20.2
XLogP: 5.6
The molecule is a member of the class of cyclohexanones in which one of the hydrogens at position 2 is substituted by a 2-chlorophenyl group, while the other is substituted by a methylamino group. It has a role as an intravenous anaesthetic, a NMDA receptor antagonist, an analgesic, a neurotoxin, an environmental contaminant and a xenobiotic. It is a member of cyclohexanones, a secondary amino compound and a member of monochlorobenzenes.
IUPAC name: 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
SMILES: CNC1(c2ccccc2Cl)CCCCC1=O
SELFIES: [C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][C][Ring1][=N][=O]
InChI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
Topological polar surface area: 29.1
XLogP: 2.2
The molecule is the (S)-enantiomer of coclaurine. It is a conjugate base of a (S)-coclaurinium. It is an enantiomer of a (R)-coclaurine.
IUPAC name: (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][Ring1][P]
InChI: InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
Topological polar surface area: 61.7
XLogP: 2.6
The molecule is a quercetin O-glucoside that is quercetin attached to a 6-O-malonyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite and a metabolite. It is a quercetin O-glucoside, a malonate ester, a beta-D-glucoside, a monosaccharide derivative and a tetrahydroxyflavone.
IUPAC name: 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1
Topological polar surface area: 250.0
XLogP: 0.1
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C([O-])CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
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][Branch2][Ring2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C59H110NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56H,4-24,31-55H2,1-3H3,(H,60,61)(H,64,65)/p-1/b28-25-,29-26-,30-27-/t56-/m1/s1
Topological polar surface area: 140.0
XLogP: 20.5
The molecule is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-gentiobiose. It is a dicarboxylic acid monoester, a glycoside and a disaccharide derivative. It derives from a crocetin and a gentiobiose. It is a conjugate acid of a beta-D-gentiobiosyl crocetin(1-).
IUPAC name: (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
SMILES: CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][=N][/C][=C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][=C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][/C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][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@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1
Topological polar surface area: 233.0
XLogP: 1.5
The molecule is a fluorinated steroid, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug. It derives from a hydride of a pregnane.
IUPAC name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
SELFIES: [C][C@@H1][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
Topological polar surface area: 94.8
XLogP: 1.9
The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. It is a conjugate base of a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside.
IUPAC name: 4-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenolate
SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12
SELFIES: [O][=C][C][Branch2][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][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][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring2][Ring2][O][Ring1][Branch2]
InChI: InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/p-1/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
Topological polar surface area: 289.0
XLogP: -0.6
The molecule is a dihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 4 and 7, a hydroxymethyl group at position 3 and a 6-O-acetyl-beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an acetate ester, a monosaccharide derivative, a beta-D-glucoside and a dihydroxyanthraquinone.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[4,7-dihydroxy-3-(hydroxymethyl)-9,10-dioxoanthracen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c(O)c2CO)C(=O)c2ccc(O)cc2C3=O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring2][O][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][P][=O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C23H22O12/c1-8(25)33-7-15-20(30)21(31)22(32)23(35-15)34-14-5-12-16(19(29)13(14)6-24)18(28)10-3-2-9(26)4-11(10)17(12)27/h2-5,15,20-24,26,29-32H,6-7H2,1H3/t15-,20-,21+,22-,23-/m1/s1
Topological polar surface area: 200.0
XLogP: -0.3
The molecule is a sphingomyelin 33:1 obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 15-methylhexadecasphing-4-enine and a hexadecanoic acid.
IUPAC name: [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [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][Branch1][C][C][C]
InChI: InChI=1S/C38H77N2O6P/c1-7-8-9-10-11-12-13-14-15-19-22-25-28-31-38(42)39-36(34-46-47(43,44)45-33-32-40(4,5)6)37(41)30-27-24-21-18-16-17-20-23-26-29-35(2)3/h27,30,35-37,41H,7-26,28-29,31-34H2,1-6H3,(H-,39,42,43,44)/b30-27+/t36-,37+/m0/s1
Topological polar surface area: 108.0
XLogP: 11.4
The molecule is a dipeptide that is L-methionyl-L-methionine (Met-Met) in which the nitrogen of the N-terminal amino group has been converted into the corresponding formamide. It has a role as a Mycoplasma genitalium metabolite. It is a dipeptide and a member of formamides. It derives from a Met-Met.
IUPAC name: (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@H](N=C(O)[C@H](CCSC)N=CO)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][S][C][N][=C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H20N2O4S2/c1-18-5-3-8(12-7-14)10(15)13-9(11(16)17)4-6-19-2/h7-9H,3-6H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t8-,9-/m0/s1
Topological polar surface area: 146.0
XLogP: 0.0
The molecule is a member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a tricyclohexylstannyl group. It is an organotin acaricide and a member of triazoles.
IUPAC name: tricyclohexyl(1,2,4-triazol-1-yl)stannane
SMILES: [CH]1CCCCC1.[CH]1CCCCC1.[CH]1CCCCC1.[Sn+].c1nc[n-]n1
SELFIES: [CH1][C][C][C][C][C][Ring1][=Branch1].[CH1][C][C][C][C][C][Ring1][=Branch1].[CH1][C][C][C][C][C][Ring1][=Branch1].[Sn+1].[C][N][=C][N-1][N][=Ring1][Branch1]
InChI: InChI=1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1
Topological polar surface area: 30.7
The molecule is a bicoumarin that is 7-hydroxy-4-methoxy-5-methyl-2H-chromen-2-one substituted by a 7-hydroxy-4-methoxy-5-methyl-2-oxo-2H-chromen-6-yl group at position 8. It has a role as an Aspergillus metabolite. It is a conjugate acid of a desertorin A(1-).
IUPAC name: 7-hydroxy-8-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-6-yl)-4-methoxy-5-methylchromen-2-one
SMILES: COc1cc(=O)oc2cc(O)c(-c3c(O)cc(C)c4c(OC)cc(=O)oc34)c(C)c12
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][N][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][#C][=Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][N][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C22H18O8/c1-9-5-11(23)21(22-18(9)13(27-3)7-17(26)30-22)19-10(2)20-14(28-4)8-16(25)29-15(20)6-12(19)24/h5-8,23-24H,1-4H3
Topological polar surface area: 112.0
XLogP: 2.9