introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of acetamides that is paracetamol in which the hydrogen of phenolic hydroxy group has been replaced by a methyl group. It is a member of acetamides and an aromatic ether. It derives from a p-anisidine and a paracetamol.
IUPAC name: N-(4-methoxyphenyl)acetamide
SMILES: COc1ccc(N=C(C)O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)
Topological polar surface area: 38.3
XLogP: 1.1
The molecule is a tricyclic sesquiterpene that is 1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene bearing four methyl substituents at positions 1, 3a, 4 and 5a. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.
IUPAC name: (1R,2R,5S,8S)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-ene
SMILES: CC1=C[C@]2(C)CCC[C@@]23[C@H](C)CC[C@@]13C
SELFIES: [C][C][=C][C@][Branch1][C][C][C][C][C][C@@][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C@@][Ring1][=N][Ring1][=Branch1][C]
InChI: InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15-/m1/s1
Topological polar surface area: 0.0
XLogP: 5.1
The molecule is a citrate salt. It has a role as an angiogenesis inhibitor and an anticoronaviral agent. It contains a tamoxifen.
IUPAC name: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;hydron;2-hydroxypropane-1,2,3-tricarboxylate
SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
SELFIES: [C][C][/C][=Branch2][Ring1][=C][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
Topological polar surface area: 153.0
The molecule is an isoquinoline alkaloid with formula C18H19NO3 that is isolated from several species of Stephania. It has a role as a plant metabolite. It is an aromatic ether, a secondary amino compound, an azaspiro compound, an enone, an isoquinoline alkaloid and an organic heterotetracyclic compound.
IUPAC name: (4R)-10,11-dimethoxyspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
SMILES: COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3NCC2
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C@H1][Ring1][=C][N][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3/t13-/m1/s1
Topological polar surface area: 47.6
XLogP: 2.1
The molecule is a dimethoxyflavanone that is (2S)-(-)-kurarinone in which the hydroxy group at position 2' is replaced by a methoxy group. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavanone, a dihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-(-)-kurarinone.
IUPAC name: (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
SMILES: C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O
SELFIES: [C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C@H1][Branch1][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C][C][Ring1][#C][=O]
InChI: InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1
Topological polar surface area: 85.2
XLogP: 5.9
The molecule is a macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
IUPAC name: (8E,12E,25E)-4,16,21,31,36-pentabromo-17,32-dihydroxy-12,25-bis(hydroxyimino)-2,19-dioxa-10,27-diazapentacyclo[28.2.2.220,23.13,7.114,18]octatriaconta-1(32),3,5,7(38),8,14(37),15,17,20(36),21,23(35),30,33-tridecaene-11,26-dione
SMILES: O/N=C1\Cc2cc(Br)c(c(Br)c2)Oc2cc(cc(Br)c2O)CC(=N\O)/C(O)=N\C=C\c2ccc(Br)c(c2)Oc2ccc(c(Br)c2O)CCN=C1O
SELFIES: [O][/N][=C][\C][C][=C][C][Branch1][C][Br][=C][Branch1][Branch2][C][Branch1][C][Br][=C][Ring1][Branch2][O][C][=C][C][=Branch1][#Branch2][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][C][=Branch1][Ring1][=N][\O][/C][Branch1][C][O][=N][\C][=C][\C][=C][C][=C][Branch1][C][Br][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][C][N][=C][Ring2][Ring2][S][O]
InChI: InChI=1S/C34H25Br5N4O8/c35-20-3-1-16-5-7-40-33(46)25(43-49)13-18-9-21(36)30(44)28(15-18)51-32-22(37)10-17(11-23(32)38)12-24(42-48)34(47)41-8-6-19-2-4-26(31(45)29(19)39)50-27(20)14-16/h1-5,7,9-11,14-15,44-45,48-49H,6,8,12-13H2,(H,40,46)(H,41,47)/b7-5+,42-24+,43-25+
Topological polar surface area: 182.0
XLogP: 9.6
The molecule is a member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (aminomethyl)phosphonic acid. It is a member of acetamides and a member of phosphonic acids. It derives from an (aminomethyl)phosphonic acid. It is a conjugate acid of an (acetamidomethyl)phosphonate(1-).
IUPAC name: acetamidomethylphosphonic acid
SMILES: CC(O)=NCP(=O)(O)O
SELFIES: [C][C][Branch1][C][O][=N][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H8NO4P/c1-3(5)4-2-9(6,7)8/h2H2,1H3,(H,4,5)(H2,6,7,8)
Topological polar surface area: 86.6
XLogP: -2.2
The molecule is the fatty acid ethyl ester of heptanoic acid. It has a role as a metabolite. It derives from a heptanoic acid.
IUPAC name: ethyl heptanoate
SMILES: CCCCCCC(=O)OCC
SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
Topological polar surface area: 26.3
XLogP: 2.9
The molecule is dianion of 2-deoxy-D-ribose 5-phosphate arising from deprotonation of the phosphate OH groups; major product at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-deoxy-D-ribose 5-phosphate.
IUPAC name: [(2R,3S)-2,3-dihydroxy-5-oxopentyl] phosphate
SMILES: O=CC[C@H](O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H11O7P/c6-2-1-4(7)5(8)3-12-13(9,10)11/h2,4-5,7-8H,1,3H2,(H2,9,10,11)/p-2/t4-,5+/m0/s1
Topological polar surface area: 130.0
XLogP: -3.5
The molecule is a quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][S][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
Topological polar surface area: 207.0
XLogP: 0.4
The molecule is a long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA, a palmitoyl bioconjugate, an 11,12-saturated fatty acyl-CoA and a 3-substituted propionyl-CoA. It derives from a coenzyme A, a hexadecanoic acid and a hexadecanoate. It is a conjugate acid of a palmitoyl-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] hexadecanethioate
SMILES: CCCCCCCCCCCCCCCC(=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][=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/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.7
The molecule is the dipeptide obtained by coupling N-benzyloxycarbonyl-L-tyrosine with the hydroxamic acid derivative of L-leucine. It is an inhibitor of the metallo-protease enzyme, pseudolysin (EC 3.4.24.36). It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor.
IUPAC name: benzyl N-[(2S)-1-[[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILES: CC(C)C[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)OCc1ccccc1)C(O)=NO
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][O]
InChI: InChI=1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/t19-,20-/m0/s1
Topological polar surface area: 137.0
XLogP: 2.0
The molecule is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group at position 7, a methoxy group at position 13, a N-methyl carbamyl group at position 7 and an oxo group at position 6 (the 7R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis and exhibits cytotoxicity against human breast cancer MCF- cells. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, a lactam, an organochlorine compound, a tertiary alcohol, a cladoniamide and a secondary carboxamide.
IUPAC name: (11R)-7,17-dichloro-11-hydroxy-20-methoxy-N-methyl-12-oxo-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,14(19),15,17-octaene-11-carboxamide
SMILES: CN=C(O)[C@@]1(O)C(=O)n2c(c(OC)c3cc(Cl)ccc32)-c2[nH]c3ccc(Cl)cc3c21
SELFIES: [C][N][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][N][C][=Branch2][Ring1][Ring1][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][N][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C21H15Cl2N3O4/c1-24-19(27)21(29)15-11-7-9(22)3-5-13(11)25-16(15)17-18(30-2)12-8-10(23)4-6-14(12)26(17)20(21)28/h3-8,25,29H,1-2H3,(H,24,27)/t21-/m1/s1
Topological polar surface area: 96.4
XLogP: 3.9
The molecule is decaanion of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate arising from global deprotonation of the phosphate functions. It is a conjugate base of a 1D-myo-inositol 1,2,3,5,6-pentakisphosphate.
IUPAC name: [(1R,2S,4R,5R)-3-hydroxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])OC1[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])C(O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1?,2-,3+,4-,5-,6?/m1/s1
Topological polar surface area: 382.0
XLogP: -10.0
The molecule is a docosanoid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: (4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid
SMILES: CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CCC(=O)O)OO)OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@@H1][Branch2][Ring1][=Branch1][/C][=C][/C][=C][\C][=C][\C@H1][Branch1][O][C][/C][=C][\C][C][C][=Branch1][C][=O][O][O][O][O][O]
InChI: InChI=1S/C22H32O6/c1-2-3-4-5-6-10-15-20(27-25)16-11-7-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3-4,6-13,16-17,20-21,25-26H,2,5,14-15,18-19H2,1H3,(H,23,24)/b4-3-,8-7-,10-6-,13-9-,16-11+,17-12+/t20-,21+/m0/s1
Topological polar surface area: 96.2
XLogP: 4.1
The molecule is a dioxo monocarboxylic acid anion that is the conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid.
IUPAC name: 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoate
SMILES: C[C@]12CCC(=O)[C@@H](CCC(=O)[O-])[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@@H1][Ring1][N][C][C][C][Ring1][#C][=O]
InChI: InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1
Topological polar surface area: 74.3
XLogP: 1.0
The molecule is a monoalkyl phosphate that is isopentenyl alcohol in which the hydroxyl hydrogen is substituted by a phosphate group. It derives from an isopentenyl alcohol. It is a conjugate acid of an isopentenyl phosphate(2-).
IUPAC name: 3-methylbut-3-enyl dihydrogen phosphate
SMILES: C=C(C)CCOP(=O)(O)O
SELFIES: [C][=C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)
Topological polar surface area: 66.8
XLogP: 0.2
The molecule is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It derives from a propan-1-ol.
IUPAC name: propyl butanoate
SMILES: CCCOC(=O)CCC
SELFIES: [C][C][C][O][C][=Branch1][C][=O][C][C][C]
InChI: InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
Topological polar surface area: 26.3
XLogP: 1.8
The molecule is an ammonium ion that is the conjugate acid of serotonin; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a serotonin.
IUPAC name: 2-(5-hydroxy-1H-indol-3-yl)ethylazanium
SMILES: [NH3+]CCc1c[nH]c2ccc(O)cc12
SELFIES: [NH3+1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1
Topological polar surface area: 63.7
XLogP: 0.2
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z)-3-hydroxyicosadienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z)-3-hydroxyicosadienoyl-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] (3R,11Z,14Z)-3-hydroxyicosa-11,14-dienethioate
SMILES: CCCCC/C=C\C/C=C\CCCCCCC[C@@H](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@@H1][Branch1][C][O][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/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/h8-9,11-12,27-30,34-36,40,49,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 409.0
XLogP: 0.9
The molecule is a carbohydrate acid derivative that is D-mannopyranuronic acid in which the hydroxy group at position 2 is substituted by an acetamido group. It derives from a D-mannonic acid.
IUPAC name: (2S,3S,4R,5S)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1C(O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C][Branch1][C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/t3-,4+,5-,6-,8?/m0/s1
Topological polar surface area: 136.0
XLogP: -2.3
The molecule is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide, a hydroxyquinoline, a dithioacetal, a peptide antibiotic and a cyclodepsipeptide.
SMILES: CS[C@@H]1SC[C@H]2C(=O)N(C)[C@]3(C[C@@H]3C)C(=O)OC[C@@H](NC(=O)c3nc4ccccc4cc3O)C(O)=N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@]1(C[C@@H]1C)C(=O)OC[C@@H](NC(=O)c1nc3ccccc3cc1O)C(O)=N[C@@H](C)C(=O)N2C
SELFIES: [C][S][C@@H1][S][C][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C@][Branch1][=Branch1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Ring2][Ring2][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C@][Branch1][=Branch1][C][C@@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][=Branch2][C]
InChI: InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/t25-,26-,27-,28-,33+,34+,35-,40+,49+,52-,53-/m0/s1
Topological polar surface area: 367.0
XLogP: 3.9
The molecule is a steroid acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-4-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a conjugate base of a 7alpha-hydroxy-3-oxo-4-cholestenoic acid.
IUPAC name: (6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-]
SELFIES: [C][C][Branch2][Ring2][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/p-1/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1
Topological polar surface area: 77.4
XLogP: 6.5
The molecule is a methyl ketone that is 2-butanone in which one of the methyl hydrogens at position 4 is replaced by a 6-methoxy-2-naphthyl group. A prodrug that is converted to the active metabolite, 6-methoxy-2-naphthylacetic acid, following oral administration. It is shown to have a slightly lower risk of gastrointestinal side effects than most other non-steroidal anti-inflammatory drugs. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor and a prodrug. It is a methoxynaphthalene and a methyl ketone.
IUPAC name: 4-(6-methoxynaphthalen-2-yl)butan-2-one
SMILES: COc1ccc2cc(CCC(C)=O)ccc2c1
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][C][=C][C][Ring1][O][=C][Ring1][#C]
InChI: InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3
Topological polar surface area: 26.3
XLogP: 3.1
The molecule is a disaccharide consisting alpha-D-galactosyl and D-gluconic acid residues joined by a (1->6)-linkage. It is a carbohydrate acid and a disaccharide. It derives from a melibiose.
IUPAC name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILES: O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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@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/C12H22O12/c13-1-4-6(16)8(18)10(20)12(24-4)23-2-3(14)5(15)7(17)9(19)11(21)22/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7+,8+,9-,10-,12+/m1/s1
Topological polar surface area: 218.0
XLogP: -5.0