introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (13Z)-3-oxoicosenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z)-3-oxoicosenoyl-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)-3-oxoicos-13-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=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][=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/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-28,30,34-36,40,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b10-9-/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 417.0
XLogP: 1.4
The molecule is a dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in Piper sarmentosum and Cryptocarya chartacea. It has a role as an antioxidant, an antineoplastic agent, a vasodilator agent, a neuroprotective agent and a metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one.
IUPAC name: (2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES: O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21
SELFIES: [O][=C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][C]
InChI: InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
Topological polar surface area: 66.8
XLogP: 2.7
The molecule is a monounsaturated fatty acid anion that is the conjugate base of 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a monounsaturated fatty acid anion, a long-chain fatty acid anion and an octadecanoid anion. It is a conjugate base of an 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid.
IUPAC name: (Z)-11-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-9-enoate
SMILES: CCCCC[C@@H]1O[C@H]1C(O)/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@@H1][O][C@H1][Ring1][Ring1][C][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/p-1/b12-10-/t15?,16-,18-/m0/s1
Topological polar surface area: 72.9
XLogP: 5.1
The molecule is an aliphatic aldoxime resulting from the formal condensation of 3-(methylsulfanyl)propanal with hydroxylamine. It is an aliphatic aldoxime and a methyl sulfide.
IUPAC name: N-(3-methylsulfanylpropylidene)hydroxylamine
SMILES: CSCCC=NO
SELFIES: [C][S][C][C][C][=N][O]
InChI: InChI=1S/C4H9NOS/c1-7-4-2-3-5-6/h3,6H,2,4H2,1H3
Topological polar surface area: 57.9
XLogP: 0.6
The molecule is a dimethoxyflavone that is the 5,7-dimethyl ether derivative of scutellarein. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a scutellarein.
IUPAC name: 6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxychromen-4-one
SMILES: COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1O
SELFIES: [C][O][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][=Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C17H14O6/c1-21-14-8-13-15(17(22-2)16(14)20)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
Topological polar surface area: 85.2
XLogP: 1.5
The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 3 and two methyl groups at position 4 (the R-stereoisomer). It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (R)-pantoic acid.
IUPAC name: (3R)-3-hydroxy-4,4-dimethyloxolan-2-one
SMILES: CC1(C)COC(=O)[C@@H]1O
SELFIES: [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1
Topological polar surface area: 46.5
XLogP: 0.5
The molecule is the beta-anomer of dTDP-L-rhamnose. It has a role as an Escherichia coli metabolite. It derives from a dTDP-L-mannose. It is a conjugate acid of a dTDP-6-deoxy-beta-L-mannose(2-).
IUPAC name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1
Topological polar surface area: 251.0
XLogP: -4.8
The molecule is a polycyclic compound comprising a 5-hydroxy-4H-chromen-4-one core with 3-sulfooxyphenyl and 6-gulonate substituents; which can act as a non-peptide antigen. It has a role as a carbohydrate allergen. It is a conjugate acid of a 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate.
IUPAC name: (2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfooxyphenyl)chromen-6-yl]oxyhexanoic acid
SMILES: O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COc1ccc2occ(-c3ccccc3OS(=O)(=O)O)c(=O)c2c1O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][O][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C21H20O14S/c22-11(17(24)19(26)20(27)21(28)29)8-34-14-6-5-13-15(18(14)25)16(23)10(7-33-13)9-3-1-2-4-12(9)35-36(30,31)32/h1-7,11,17,19-20,22,24-27H,8H2,(H,28,29)(H,30,31,32)/t11-,17+,19-,20-/m0/s1
Topological polar surface area: 246.0
XLogP: -0.5
The molecule is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-valine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a dicarboxylic acid monoester and a methyl ester. It derives from a L-valine and a 3-aminoalanine.
IUPAC name: (2S)-2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-3-methylbutanoic acid
SMILES: COC(=O)/C=C/C(O)=NCC(N)C(O)=N[C@H](C(=O)O)C(C)C
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][O][=N][C][C][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C13H21N3O6/c1-7(2)11(13(20)21)16-12(19)8(14)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/b5-4+/t8?,11-/m0/s1
Topological polar surface area: 148.0
XLogP: -3.2
The molecule is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=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][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1
Topological polar surface area: 119.0
XLogP: 12.3
The molecule is a hexaric acid resulting from formal oxidative ring cleavage of galactose. It has a role as a human metabolite. It is a conjugate acid of a galactarate(1-) and a galactaric acid anion.
IUPAC name: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILES: O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
Topological polar surface area: 156.0
XLogP: -2.5
The molecule is an antiviral lignan isolated from the creosote bush, Larrea tridentata, which consists of a 3,4-dimethyltetrahydrofuran skeleton substituted by 4-hydroxyphenyl groups at positions 2 and 5 (the 2R,3R,4S,5R stereoisomer). It has a role as an antiviral agent and a metabolite. It is a lignan, a member of oxolanes and a member of phenols.
IUPAC name: 4-[(2R,3R,4S,5R)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenol
SMILES: C[C@@H]1[C@H](C)[C@H](c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1
SELFIES: [C][C@@H1][C@H1][Branch1][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@H1][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m1/s1
Topological polar surface area: 49.7
XLogP: 3.8
The molecule is a hydroxypolyether that is nonaethylene glycol in which one of the terminal hydroxy functions is substituted by a lauryl (dodecyl) group. It has a role as a nonionic surfactant, a hepatotoxic agent and a sclerotherapy agent. It derives from a nonaethylene glycol.
IUPAC name: 2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILES: CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O]
InChI: InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3
Topological polar surface area: 103.0
XLogP: 3.9
The molecule is a tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' respectively. It has been isolated from Cyperus teneriffae. It has a role as a plant metabolite. It derives from a flavanone.
IUPAC name: 2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILES: O=C1CC(c2cc(O)cc(O)c2)Oc2cc(O)cc(O)c21
SELFIES: [O][=C][C][C][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H12O6/c16-8-1-7(2-9(17)3-8)13-6-12(20)15-11(19)4-10(18)5-14(15)21-13/h1-5,13,16-19H,6H2
Topological polar surface area: 107.0
XLogP: 2.0
The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-methyloctadecanoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 12-methyloctadecanoic acid. It is a conjugate acid of a 12-methyloctadecanoyl-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] 12-methyloctadecanethioate
SMILES: CCCCCCC(C)CCCCCCCCCCC(=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][Branch1][C][C][C][C][C][C][C][C][C][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/C40H72N7O17P3S/c1-5-6-7-14-17-28(2)18-15-12-10-8-9-11-13-16-19-31(49)68-23-22-42-30(48)20-21-43-38(52)35(51)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-34(63-65(53,54)55)33(50)39(62-29)47-27-46-32-36(41)44-26-45-37(32)47/h26-29,33-35,39,50-51H,5-25H2,1-4H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t28?,29-,33-,34-,35+,39-/m1/s1
Topological polar surface area: 389.0
XLogP: 3.0
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#26, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#26.
IUPAC name: 15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(=O)[O-])[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C21H40O6/c1-17-18(22)16-19(23)21(27-17)26-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20(24)25/h17-19,21-23H,2-16H2,1H3,(H,24,25)/p-1/t17-,18+,19+,21+/m0/s1
Topological polar surface area: 99.0
XLogP: 5.5
The molecule is a phenol that is the N-(4-hydroxyphenyl) derivative of glycine. Synthesised by reaction of p-aminophenol with chloracetic acid, it is used as a photographic developing agent. It has a role as an allergen. It is a glycine derivative, a member of phenols and a non-proteinogenic alpha-amino acid.
IUPAC name: 2-(4-hydroxyanilino)acetic acid
SMILES: O=C(O)CNc1ccc(O)cc1
SELFIES: [O][=C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12)
Topological polar surface area: 69.6
XLogP: 0.3
The molecule is an organic heteropentacyclic compound and furan diterpenoid with formula C20H28O3 obtained from the unsaponifiable fraction of coffee oil (a lipid fraction obtained from coffee beans by organic solvent extraction). It has a role as a plant metabolite, an apoptosis inducer, a hypoglycemic agent, an angiogenesis inhibitor, an antineoplastic agent, an antioxidant and an anti-inflammatory agent. It is an organic heteropentacyclic compound, a tertiary alcohol, a diterpenoid, a member of furans and a primary alcohol.
IUPAC name: (1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol
SMILES: C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3
SELFIES: [C][C@@][C][C][C][O][C][=C][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][C][C@@][C][C@@H1][Branch1][Branch2][C][C][C@H1][Ring1][=Branch1][Ring1][P][C@@][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][O]
InChI: InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1
Topological polar surface area: 53.6
XLogP: 3.3
The molecule is a dipeptide formed from glycine residues. It has a role as a human metabolite. It derives from a glycine. It is a tautomer of a glycylglycine zwitterion.
IUPAC name: 2-[(2-aminoacetyl)amino]acetic acid
SMILES: NCC(O)=NCC(=O)O
SELFIES: [N][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
Topological polar surface area: 92.4
XLogP: -2.9
The molecule is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 3' , a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as a metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is a dihydroxyflavanone, an extended flavonoid, a monomethoxyflavanone, a pyranochromane, a member of 4'-hydroxyflavanones and a member of 3'-methoxyflavanones.
IUPAC name: (2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILES: COc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c4c(c3O2)C=CC(C)(C)O4)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][N][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][C][=Branch1][#Branch1][=C][Ring1][N][O][Ring1][P][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C26H28O6/c1-14(2)6-8-16-23(29)22-19(28)13-20(15-7-9-18(27)21(12-15)30-5)31-25(22)17-10-11-26(3,4)32-24(16)17/h6-7,9-12,20,27,29H,8,13H2,1-5H3/t20-/m0/s1
Topological polar surface area: 85.2
XLogP: 5.6
The molecule is an organic cation consisting of 7-(4-methylanilino)phenazine carrying additional methyl, amino and phenyl substituents at positions 2, 3 and 5 respectively. One of four components of mauvaine, a syntheteic violet-coloured dye. It has a role as a histological dye. It is a member of phenazines and an organic cation.
IUPAC name: 3-methyl-8-N-(4-methylphenyl)-10-phenylphenazin-10-ium-2,8-diamine
SMILES: Cc1ccc(Nc2ccc3nc4cc(C)c(N)cc4[n+](-c4ccccc4)c3c2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=C][C][=C][N][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][C][Ring1][Branch2][=N+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N]
InChI: InChI=1S/C26H22N4/c1-17-8-10-19(11-9-17)28-20-12-13-23-25(15-20)30(21-6-4-3-5-7-21)26-16-22(27)18(2)14-24(26)29-23/h3-16H,1-2H3,(H2,27,28)/p+1
Topological polar surface area: 54.8
XLogP: 6.0
The molecule is a tetradecenoyl-CoA having cis-tetradec-3-enoyl as the S-acyl group. It is a tetradecenoyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a cis-tetradec-3-enoyl-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] (Z)-tetradec-3-enethioate
SMILES: CCCCCCCCCC/C=C\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][=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/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/b14-13-/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.1
The molecule is a pentacyclic triterpenoid that is 3alpha-hydroxy epimer of maslinic acid. Isolated from Prunella vulgaris and Isodon japonicus, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Ring2][=C][C][C@@H1][C@@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][N][C][Ring2][Ring1][P]
InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1
Topological polar surface area: 77.8
XLogP: 6.5
The molecule is a maleate salt obtained by reaction of methiothepin with one equivalent of maleic acid. Potent 5-HT2 antagonist, also active as 5-HT1 antagonist. Differentiates 5-HT1D sub-types. Also displays affinity for rodent 5-HT5B, 5-HT5A, 5-HT7 and 5-HT6 receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively). It has a role as a serotonergic antagonist, a dopaminergic antagonist and an antipsychotic agent. It contains a methiothepin(2+).
IUPAC name: (Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILES: CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=C\C(=O)O
SELFIES: [C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H24N2S2.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Topological polar surface area: 132.0
The molecule is a hydroxy fatty acid that is trans-2-heptenoic acid in which the 6-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from an (E)-hept-2-enoic acid.
IUPAC name: (E,6R)-6-hydroxyhept-2-enoic acid
SMILES: C[C@@H](O)CC/C=C/C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h3,5-6,8H,2,4H2,1H3,(H,9,10)/b5-3+/t6-/m1/s1
Topological polar surface area: 57.5
XLogP: 0.6
The molecule is a 3beta-hydroxy steroid that is beta-hydroxyandrost-5-ene carrying two additional hydroxy groups at positions 7alpha and 17beta. It is a triol, a 17beta-hydroxy steroid, a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
IUPAC name: (3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
SMILES: C[C@]12CC[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][=C][C][C@@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch1][Ring1][N][C][C@@H1][Ring1][P][C][C][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12-,13-,14-,15+,16-,17-,18-,19-/m0/s1
Topological polar surface area: 60.7
XLogP: 2.4