introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a beta-carboline alkaloid isolated from Stellaria dichotoma var. lanceolata. S It has a role as a plant metabolite. It is a beta-carboline alkaloid, an organic heterotricyclic compound, a monocarboxylic acid amide, an aromatic ketone and a methyl ester.
IUPAC name: methyl (E)-3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]prop-2-enoate
SMILES: COC(=O)/C=C/NC(=O)c1cc2c([nH]c3ccccc32)c(C(C)=O)n1
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][=Branch1][C][Branch1][C][C][=O][=N][Ring1][S]
InChI: InChI=1S/C18H15N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-9,20H,1-2H3,(H,19,24)/b8-7+
Topological polar surface area: 101.0
XLogP: 2.5
The molecule is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a cis-dodec-3-enoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(Z)-dodec-3-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCCCC/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][=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/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b12-11-/t22-,26-,27-,28+,32-/m1/s1
Topological polar surface area: 400.0
XLogP: -1.3
The molecule is a member of the class of hexadecen-1-ols that is hexadecanol containing a double bond located at position 9 (the Z-geoisomer). It has a role as an epitope.
IUPAC name: (Z)-hexadec-9-en-1-ol
SMILES: CCCCCC/C=C\CCCCCCCCO
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,17H,2-6,9-16H2,1H3/b8-7-
Topological polar surface area: 20.2
XLogP: 7.1
The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 2-(ethylsulfanyl)ethanethiol.
IUPAC name: 2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-lambda5-phosphane
SMILES: CCSCCSP(=S)(OC)OC
SELFIES: [C][C][S][C][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C]
InChI: InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3
Topological polar surface area: 101.0
XLogP: 2.7
The molecule is an aminotrisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been glycosylated by a beta-D-galactopyranosyl group and a beta-D-glucopyranosyl group, respectively. It is an amino sugar, an amino trisaccharide, a member of acetamides, a beta-D-glucoside and a beta-D-galactoside. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-D-Glcp-(1->6)-D-GlcpNAc.
IUPAC name: N-[(3R,4R,5S,6R)-2,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][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][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][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)11(26)7(3-23)36-20)8(34-18(9)32)4-33-19-15(30)13(28)10(25)6(2-22)35-19/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18?,19-,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is a member of the class of furans that is furan which is substituted by aminomethyl and pyridy-3-yl groups at positions 2 and 5 respectively. It is a member of furans and a member of pyridines.
IUPAC name: (5-pyridin-3-ylfuran-2-yl)methanamine
SMILES: NCc1ccc(-c2cccnc2)o1
SELFIES: [N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O]
InChI: InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
Topological polar surface area: 52.0
XLogP: 0.5
The molecule is a D-mannosyl-D-glyceric acid where an alpha-D-mannosyl residue is attached at the 2-position. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-mannose. It is a conjugate acid of a 2-(alpha-D-mannosyl)-D-glycerate.
IUPAC name: (2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
SMILES: O=C(O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][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]
InChI: InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1
Topological polar surface area: 157.0
XLogP: -3.1
The molecule is a chloroamino acid comprising a tyrosine core with a chloro- substituent ortho to the phenolic hydroxy group. It has a role as a biomarker and a human metabolite. It is a chloroamino acid, a member of monochlorobenzenes, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid
SMILES: N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O
SELFIES: [N][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Topological polar surface area: 83.6
XLogP: -1.8
The molecule is a ceramide phosphoethanolamine (35:2) in which the specified spingoid base and acyl group specified are (4E,6E)-tetradecasphingadienine and heneicosanoyl respectively. It derives from a henicosanoic acid.
IUPAC name: 2-aminoethyl [(2S,3R,4E,6E)-2-(henicosanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate
SMILES: CCCCCCC/C=C/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)N=C(O)CCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][/C][=C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H73N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-12-10-8-6-4-2/h24,26,28,30,35-36,40H,3-23,25,27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b26-24+,30-28+/t35-,36+/m0/s1
Topological polar surface area: 131.0
XLogP: 9.2
The molecule is a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid in which the chiral centre at position 17 has S-configuration. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid, a hydroperoxy fatty acid and a docosanoid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoate.
IUPAC name: (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosa-7,10,13,15,19-pentaenoic acid
SMILES: CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)O)OO
SELFIES: [C][C][/C][=C][\C][C@@H1][Branch2][Ring1][Branch1][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11,13,15-16,19,21,25H,2,4,9-10,12,14,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,15-3-,19-16+/t21-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.6
The molecule is a biflavonoid found in Rheedia edulis and Garcinia livingstonei. It has a role as a plant metabolite. It is a biflavonoid, a hydroxyflavone and a hydroxyflavanone.
IUPAC name: 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Ring2][Ring1][Ring1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring2][Ring1][Branch1][=Ring1][#C]
InChI: InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m1/s1
Topological polar surface area: 194.0
XLogP: 4.5
The molecule is an optically active form of N-ethylasparagine having L-configuration. It is a N-ethylasparagine, a L-asparagine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-4-amino-2-(ethylamino)-4-oxobutanoic acid
SMILES: CCN[C@@H](CC(=N)O)C(=O)O
SELFIES: [C][C][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O3/c1-2-8-4(6(10)11)3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t4-/m0/s1
Topological polar surface area: 92.4
XLogP: -3.6
The molecule is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyinosine 5'-diphosphate; major species at pH 7.3. It is a conjugate base of a 2'-deoxyinosine-5'-diphosphate.
IUPAC name: [[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: O=P([O-])([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)C[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][O-1][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O]
InChI: InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1
Topological polar surface area: 211.0
XLogP: -4.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-arabino-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. It is a conjugate base of a L-arabino-1,4-lactone-5-phosphate.
IUPAC name: [(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl phosphate
SMILES: O=C1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O
SELFIES: [O][=C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+/m0/s1
Topological polar surface area: 139.0
XLogP: -3.2
The molecule is a member of the class of N-acetylneuraminic acids that is alpha-neuraminic acid which has acetylated on N-5 and O-9. It derives from an alpha-neuraminic acid.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13+/m0/s1
Topological polar surface area: 183.0
XLogP: -2.9
The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogaine. It derives from a noribogaine(1+). It is a conjugate acid of an ibogaine.
IUPAC name: (1R,15R,17S,18S)-17-ethyl-7-methoxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
SMILES: CC[C@H]1C[C@@H]2C[C@H]3C4=C(CCN(C2)[C@@H]13)c1cc(OC)ccc1[NH2+]4
SELFIES: [C][C][C@H1][C][C@@H1][C][C@H1][C][=C][Branch1][=C][C][C][N][Branch1][Ring2][C][Ring1][=Branch2][C@@H1][Ring1][N][Ring1][Branch2][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][NH2+1][Ring1][S]
InChI: InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/t12-,13+,17+,20+/m1/s1
Topological polar surface area: 29.5
XLogP: 3.9
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-allysine; major species at pH 7.3. It is a tautomer of a L-allysine.
IUPAC name: (2S)-2-azaniumyl-6-oxohexanoate
SMILES: N[C@@H](CCCC=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch1][C][C][C][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1
Topological polar surface area: 84.8
XLogP: -2.6
The molecule is an iron chelate resulting from the deprotonation of all four carboxy groups of ethylenediaminetetraacetic acid and the addition of an iron(3+) and a sodium ion. It is used for the treatment of iron deficiency anaemia. It is an iron chelate and an organic sodium salt. It contains an iron(3+).
IUPAC name: sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron
SMILES: O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Fe].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O].[Fe].[Na+1]
InChI: InChI=1S/C10H16N2O8.Fe.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;;+1/p-1
Topological polar surface area: 159.0
The molecule is an octadecatrienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z)-octadecatrienoyl-CoA. It is a 2,3-trans-enoyl CoA(4-) and an octadecatrienoyl-CoA(4-). It is a conjugate base of a (2E,9Z,12Z)-octadecatrienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2E,9Z,12Z)-octadeca-2,9,12-trienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCC/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][/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/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,18-19,26-28,32-34,38,49-50H,4-7,10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.7
The molecule is a tetracyclic triterpenoid that is cucurbitadienol in which the side-chain double bond (position 24-25) has undergone formal oxidation to introduce hydroxy groups at positions 24 and 25 (the 24R stereoisomer). It is a biometabolite of mogrosides found in Siraitia grosvenorii. It has a role as an antineoplastic agent. It is a tetracyclic triterpenoid and a hydroxy seco-steroid. It derives from a cucurbitadienol.
IUPAC name: (3S,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
SMILES: C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
SELFIES: [C][C@H1][Branch1][#C][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch1][=C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][Branch1][C][C][C][C@][Ring1][=N][Branch1][C][C][C@H1][Branch1][C][O][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C30H52O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,31-34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1
Topological polar surface area: 80.9
XLogP: 5.4
The molecule is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/26:0).
IUPAC name: [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
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][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C56H110NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(60)57-43(44(59)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-70-74(68,69)73-55-52(66)50(64)49(63)51(65)54(55)72-56-53(67)48(62)47(61)45(41-58)71-56/h43-45,47-56,58-59,61-67H,3-42H2,1-2H3,(H,57,60)(H,68,69)/t43-,44+,45+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1
Topological polar surface area: 285.0
XLogP: 13.4
The molecule is an organophosphate oxoanion that is the dianion of beta-D-glucose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a beta-D-glucose 1-phosphate.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: O=P([O-])([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][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]
InChI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1
Topological polar surface area: 163.0
XLogP: -4.0
The molecule is a bisbenzylisoquinoline alkaloid that is (1beta)- berbaman which has been substituted by methyl groups at the 2 and 2' positions, by methoxy groups at the 6, 6', and 12 positions, and by a hydroxy group at position 7. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. It has a role as an antineoplastic agent, an anti-inflammatory agent, an antioxidant, an anti-HIV-1 agent, a neuroprotective agent and a plant metabolite. It is a macrocycle, a bisbenzylisoquinoline alkaloid and an aromatic ether.
IUPAC name: (1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][C][=C][C][=Branch1][S][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][N][Ring1][N][C][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=Branch2][C@H1][Branch1][Branch1][C][Ring2][Ring2][Ring2][N][Branch1][C][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
Topological polar surface area: 72.9
XLogP: 6.1
The molecule is an alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent and a human metabolite. It is a member of selenocysteines and a non-proteinogenic alpha-amino acid. It is a conjugate base of a Se-methylselenocysteinium. It is a conjugate acid of a Se-methylselenocysteinate.
IUPAC name: 2-amino-3-methylselanylpropanoic acid
SMILES: C[Se]CC(N)C(=O)O
SELFIES: [C][Se][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Topological polar surface area: 63.3
The molecule is a member of the class of chalcones that is trans-chalcone substituted by a chloro group at position 4. It is a member of chalcones and a member of monochlorobenzenes. It derives from a trans-chalcone.
IUPAC name: (E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
SMILES: O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+
Topological polar surface area: 17.1
XLogP: 3.7
The molecule is a member of the class of resolvins that is resolvin D2 in which the 16-hydroxy group has undergone formal oxidation to the corresponding ketone. It has a role as a human xenobiotic metabolite. It is a diol, an enone, an oxo fatty acid, a resolvin, a secondary allylic alcohol, a secondary alpha-hydroxy ketone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 16-oxoresolvin D2(1-).
IUPAC name: (4Z,7S,8E,10Z,12E,14E,17S,19Z)-7,17-dihydroxy-16-oxodocosa-4,8,10,12,14,19-hexaenoic acid
SMILES: CC/C=C\C[C@H](O)C(=O)/C=C/C=C/C=C\C=C\[C@@H](O)C/C=C\CCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+/m1/s1
Topological polar surface area: 94.8
XLogP: 3.4