introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin b; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mycobilin b.
IUPAC name: 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
SMILES: C=CC1=C(C)C(=O)N=C1/C=c1\[nH]/c(=C\c2[nH]c(C(=O)c3[nH]c(C=O)c(C=C)c3C)c(C)c2CCC(=O)[O-])c(CCC(=O)[O-])c1C
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][/C][=C][\NH1][/C][=Branch2][Ring2][O][=C][\C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][NH1][C][Branch1][Ring1][C][=O][=C][Branch1][Ring1][C][=C][C][=Ring1][=Branch2][C][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O-1][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring2][C][C]
InChI: InChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/p-2/b24-13-,26-14-
Topological polar surface area: 187.0
XLogP: 5.0
The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (3Z,6Z,9Z,12Z,15Z,18Z)-docosahexaenoyl respectively.
IUPAC name: (2S)-2-amino-3-[[(2R)-2-[(3Z,6Z,9Z,12Z,15Z,18Z)-docosa-3,6,9,12,15,18-hexaenoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILES: CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=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][=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][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,22,24,28,30,34,36,42-43H,3-6,8,10-12,14,16-18,21,23,25-27,29,31-33,35,37-41,47H2,1-2H3,(H,50,51)(H,52,53)/b9-7-,15-13-,20-19-,24-22-,30-28-,36-34-/t42-,43+/m1/s1
Topological polar surface area: 172.0
XLogP: 10.3
The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid, obtained via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid.
IUPAC name: (3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C(=O)[O-])[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][C][C@@H1][C@][Branch1][C][C][Branch2][Ring1][C][C][C][C@H1][Branch1][C][O][C@@][Ring1][Branch2][Branch1][C][C][C][=Branch1][C][=O][O-1][C@H1][Ring1][S][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1
Topological polar surface area: 60.4
XLogP: 9.0
The molecule is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][C@@H1][Ring2][Ring1][Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)18(10(5-27)36-20(11)35)39-22-17(34)19(14(31)9(4-26)38-22)40-21-12(24-7(2)29)15(32)13(30)8(3-25)37-21/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20?,21-,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a nonanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-nonanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCC(=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][=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/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 400.0
XLogP: -2.4
The molecule is a member of the class of ureas in which three of the four hydrogens are replaced by 4-fluorobenzyl, 1-methylpiperidin-4-yl, and 4-(isopropyloxy)benzyl groups. An atypical antipsychotic that is used (in the form of its tartrate salt) for treatment of hallucinations and delusions associated with Parkinson's disease. It has a role as an antipsychotic agent, a 5-hydroxytryptamine 2A receptor inverse agonist and a serotonergic antagonist. It is a member of ureas, a member of piperidines, a member of monofluorobenzenes, an aromatic ether and a tertiary amino compound. It is a conjugate base of a pimavanserin(1+).
IUPAC name: 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILES: CC(C)COc1ccc(CN=C(O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
SELFIES: [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][=C][Branch1][C][O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
Topological polar surface area: 44.8
XLogP: 4.5
The molecule is a ginsenoside found in Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-R positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as an antioxidant and a plant metabolite. It is a ginsenoside, a glycoside and a tetracyclic triterpenoid.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][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][Branch1][C][C][C@@H1][Ring2][Ring1][S][C][C][C@][Ring2][Ring2][Ring2][Ring2][Ring2][#Branch2][C]
InChI: InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42+/m0/s1
Topological polar surface area: 219.0
XLogP: 4.0
The molecule is the simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. It has a role as a metabolite and a nematicide.
IUPAC name: 2-phenylchromen-4-one
SMILES: O=c1cc(-c2ccccc2)oc2ccccc12
SELFIES: [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
Topological polar surface area: 26.3
XLogP: 3.6
The molecule is a sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic.
IUPAC name: N-(4-aminophenyl)sulfonylbenzamide
SMILES: Nc1ccc(S(=O)(=O)N=C(O)c2ccccc2)cc1
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)
Topological polar surface area: 97.6
XLogP: 0.7
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of resolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin D2.
IUPAC name: (4Z,7S,8E,10Z,12E,14E,16R,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoate
SMILES: CC/C=C\C[C@H](O)[C@H](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@H1][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-1]
InChI: InChI=1S/C22H32O5/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/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1
Topological polar surface area: 101.0
XLogP: 3.7
The molecule is an organosilicon compound that is docosylsilane in which the hydrogens attached to the Si atom have been replaced by chloro groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an organosilicon compound and a chlorine molecular entity.
IUPAC name: trichloro(docosyl)silane
SMILES: CCCCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Si][Branch1][C][Cl][Branch1][C][Cl][Cl]
InChI: InChI=1S/C22H45Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(23,24)25/h2-22H2,1H3
Topological polar surface area: 0.0
The molecule is a bile acid taurine conjugate derived from ursoodeoxycholic acid. It has a role as a human metabolite, an anti-inflammatory agent, a neuroprotective agent, an apoptosis inhibitor, a cardioprotective agent and a bone density conservation agent. It derives from an ursodeoxycholic acid. It is a conjugate acid of a tauroursodeoxycholate.
IUPAC name: 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILES: C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][C][C][C][C][Branch1][C][O][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
Topological polar surface area: 132.0
XLogP: 3.6
The molecule is a linear amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine residues linked conesecutively (1->3), (1->4) and (1->3). It is an amino sugar and an amino tetrasaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][=Branch1][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][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][Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C28H48N2O21/c1-7(35)29-13-18(40)22(12(6-34)48-26(13)50-23-14(30-8(2)36)25(44)45-10(4-32)16(23)38)49-28-21(43)24(17(39)11(5-33)47-28)51-27-20(42)19(41)15(37)9(3-31)46-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18-,19+,20-,21-,22-,23-,24+,25+,26+,27-,28+/m1/s1
Topological polar surface area: 366.0
XLogP: -7.9
The molecule is a pipecolate that is the conjugate acid of L--pipecolic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a L-pipecolic acid. It is an enantiomer of a D-pipecolate.
IUPAC name: (2S)-piperidine-2-carboxylate
SMILES: O=C([O-])[C@@H]1CCCCN1
SELFIES: [O][=C][Branch1][C][O-1][C@@H1][C][C][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m0/s1
Topological polar surface area: 52.2
XLogP: -1.7
The molecule is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a C-glycosyl compound, a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a disaccharide derivative. It derives from an isoscoparin.
IUPAC name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][Branch2][Ring2][#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][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C][=C][Ring2][Ring2][Branch2][O][Ring2][Ring2][=N][=C][C][=C][Ring2][Branch1][Ring1][O]
InChI: InChI=1S/C34H42O20/c1-10-22(39)26(43)30(47)33(49-10)54-32-28(45)24(41)19(9-36)53-34(32)52-17-7-16-20(13(38)6-14(50-16)11-3-4-12(37)15(5-11)48-2)25(42)21(17)31-29(46)27(44)23(40)18(8-35)51-31/h3-7,10,18-19,22-24,26-37,39-47H,8-9H2,1-2H3/t10-,18+,19+,22-,23+,24+,26+,27-,28-,29+,30+,31-,32+,33-,34+/m0/s1
Topological polar surface area: 324.0
XLogP: -2.7
The molecule is a sesquiterpenoid isolated from Schisandra wilsoniana and has been shown to exhibit anti-HBV activity. It has a role as a metabolite and an anti-HBV agent. It is a sesquiterpenoid, a diol, a primary alcohol and a tertiary alcohol.
IUPAC name: 2-[(1R,3aS,8aR)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol
SMILES: CC(C)(O)[C@@H]1CC[C@@]2(C)CCC(CO)=CC[C@H]12
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@@H1][C][C][C@@][Branch1][C][C][C][C][C][Branch1][Ring1][C][O][=C][C][C@H1][Ring1][=N][Ring1][#Branch2]
InChI: InChI=1S/C15H26O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h4,12-13,16-17H,5-10H2,1-3H3/t12-,13-,15-/m1/s1
Topological polar surface area: 40.5
XLogP: 2.4
The molecule is a cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a cyclodepsipeptide, an organic disulfide and a heterocyclic antibiotic.
IUPAC name: (1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
SMILES: C/C=C1\N=C(O)[C@H]2CSSCC/C=C/[C@H](CC(O)=N[C@H](C(C)C)C(O)=N2)OC(=O)[C@H](C(C)C)N=C1O
SELFIES: [C][/C][=C][\N][=C][Branch1][C][O][C@H1][C][S][S][C][C][/C][=C][/C@H1][Branch2][Ring1][#Branch1][C][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=N][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
Topological polar surface area: 193.0
XLogP: 2.2
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 has been replaced by an acetamido group. It is a monohydroxybenzoic acid and a N-acetylarylamine. It derives from a 3-amino-4-hydroxybenzoic acid. It is a conjugate acid of a 3-acetamido-4-hydroxybenzoate.
IUPAC name: 3-acetamido-4-hydroxybenzoic acid
SMILES: CC(O)=Nc1cc(C(=O)O)ccc1O
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C9H9NO4/c1-5(11)10-7-4-6(9(13)14)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H,13,14)
Topological polar surface area: 86.6
XLogP: 0.7
The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid.
IUPAC name: (5Z,8Z,11Z)-13-hydroxy-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
SMILES: CCCCCC1OC1C(O)/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][O][C][Ring1][Ring1][C][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-12-
Topological polar surface area: 72.9
XLogP: 4.8
The molecule is a nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of guanosine 3'-monophosphate (GMP); mjor species at pH 7.3. It is a conjugate base of a guanosine 3'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 207.0
XLogP: -3.7
The molecule is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying carboxy and methyl substituents at position 4. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a steroid acid. It is a conjugate acid of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylate.
IUPAC name: (3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][Branch1][=Branch2][C][C][C@][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][N][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1
Topological polar surface area: 57.5
XLogP: 8.1
The molecule is a phosphatidic acid (36:2) in which both acyl groups are specified as octadec-9-enoyl. It has a role as a mouse metabolite and a rat metabolite.
IUPAC name: (2-octadec-9-enoyloxy-3-phosphonooxypropyl) octadec-9-enoate
SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC
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][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][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/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)
Topological polar surface area: 119.0
XLogP: 13.2