introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13, a beta-hydroxy group at position 7 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a labdane diterpenoid, a diterpene glycoside, an acetate ester, a beta-D-glucoside, a cyclic ketone and a cyclic ether.
IUPAC name: [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
SMILES: C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]12C
SELFIES: [C][=C][C@@][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][C@][Branch1][C][C][Branch1][Ring2][O][Ring1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][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@@][Ring2][Ring1][Ring2][Ring2][Ring1][#C][C]
InChI: InChI=1S/C28H44O11/c1-8-26(5)11-14(31)21-27(6)16(38-24-19(34)18(33)17(32)15(12-29)37-24)9-10-25(3,4)22(27)20(36-13(2)30)23(35)28(21,7)39-26/h8,15-24,29,32-35H,1,9-12H2,2-7H3/t15-,16+,17-,18+,19-,20+,21-,22+,23+,24+,26+,27-,28+/m1/s1
Topological polar surface area: 172.0
XLogP: 0.2
The molecule is an organic sodium salt having 6-amino-2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonate as the counterion. It is used as the displacement dye in the yellowsolve I method for fibrin. It has a role as a histological dye. It contains a lissamine flavine FF(1-).
IUPAC name: sodium;6-amino-2-(4-methylphenyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILES: Cc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)[O-])cc(c34)C2=O)cc1.[Na+]
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=Branch1][=Branch1][=C][Ring1][#C][Ring1][O][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2].[Na+1]
InChI: InChI=1S/C19H14N2O5S.Na/c1-10-5-7-11(8-6-10)21-18(22)13-4-2-3-12-16(13)14(19(21)23)9-15(17(12)20)27(24,25)26;/h2-9H,20H2,1H3,(H,24,25,26);/q;+1/p-1
Topological polar surface area: 129.0
The molecule is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][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][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)17(31-4)33-14-9(24)6(3-21)30-16(29)15(14)34-18-13(28)11(26)8(23)5(2-20)32-18/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12-,13-,14+,15-,16-,17+,18+/m1/s1
Topological polar surface area: 269.0
XLogP: -5.8
The molecule is a hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol. It has a role as a metabolite. It derives from an isobutanol.
IUPAC name: 2-methylpropyl hexanoate
SMILES: CCCCCC(=O)OCC(C)C
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C]
InChI: InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
Topological polar surface area: 26.3
XLogP: 3.4
The molecule is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of gamma-linolenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-(gamma-linolenoyl)-sn-glycero-3-phosphate.
IUPAC name: [(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)COP(=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][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,12-13,20,22H,2-5,8,11,14-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-,13-12-/t20-/m1/s1
Topological polar surface area: 119.0
XLogP: 3.7
The molecule is a member of the class of benzophenones that is benzophenone substituted by a geranyl group at position 3 and hydroxy groups at positions 2, 4 and 6 respectively. Isolated from Leontonyx and Garcinia vieillardii, it exhibits a significant antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of benzophenones and a polyphenol.
IUPAC name: [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]-phenylmethanone
SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][O]
InChI: InChI=1S/C23H26O4/c1-15(2)8-7-9-16(3)12-13-18-19(24)14-20(25)21(23(18)27)22(26)17-10-5-4-6-11-17/h4-6,8,10-12,14,24-25,27H,7,9,13H2,1-3H3/b16-12+
Topological polar surface area: 77.8
XLogP: 6.5
The molecule is any one of a group of polyprenols made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It is an isoprenoid and a polyprenol.
IUPAC name: (6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trien-1-ol
SMILES: C/C(=C/CCC(C)CCO)CC/C=C(\C)CC/C=C(\C)CCCC(C)C
SELFIES: [C][/C][=Branch1][O][=C][/C][C][C][Branch1][C][C][C][C][O][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C25H46O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h13,15,17,21,25-26H,7-12,14,16,18-20H2,1-6H3/b22-13+,23-15+,24-17-
Topological polar surface area: 20.2
XLogP: 9.2
The molecule is an avermectin analogue that is eprinomectin B1a in which the butan-2-yl substituent of the spiroketal moiety is replaced by an isopropyl group. It is an avermectin analogue, a member of acetamides, a semisynthetic derivative, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative.
IUPAC name: N-[(2S,3S,4S,6S)-6-[(2S,3S,4S,6R)-6-[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxo-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide
SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1N=C(C)O
SELFIES: [C][O][C@H1][C][C@H1][Branch2][#Branch1][=N][O][C@H1][C@H1][Branch1][C][C][O][C@@H1][Branch2][=Branch1][O][O][C@@H1][/C][Branch1][C][C][=C][/C][C@@H1][C][C@@H1][Branch2][Ring1][#Branch2][C][C@][Branch2][Ring1][C][C][=C][C@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][#Branch2][O][Ring1][#C][O][C][=Branch1][C][=O][C@@H1][C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][O][C][/C][=Branch1][=Branch2][=C][\C][=C][\C@@H1][Ring2][Ring2][Branch1][C][C@][Ring1][#Branch2][Ring1][S][O][C][C@@H1][Ring2][Ring2][S][O][C][O][C@@H1][Branch1][C][C][C@@H1][Ring2][Branch1][#Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C49H73NO14/c1-25(2)43-28(5)17-18-48(64-43)23-35-20-34(63-48)16-15-27(4)44(26(3)13-12-14-33-24-57-46-42(52)29(6)19-36(47(53)60-35)49(33,46)54)61-40-22-38(56-11)45(31(8)59-40)62-39-21-37(55-10)41(30(7)58-39)50-32(9)51/h12-15,17-19,25-26,28,30-31,34-46,52,54H,16,20-24H2,1-11H3,(H,50,51)/b13-12+,27-15+,33-14+/t26-,28-,30-,31-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-,46+,48+,49+/m0/s1
Topological polar surface area: 179.0
XLogP: 3.5
The molecule is an amino sugar phosphate that is 4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2-).
IUPAC name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-aminopropyl hydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)OCCCN)O[C@H](CO)[C@@H](OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][C][O][P][=Branch1][C][=O][Branch1][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][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C19H37N3O17P2/c1-8(25)21-12-15(28)14(27)10(6-23)35-18(12)39-41(32,33)37-17-11(7-24)36-19(13(16(17)29)22-9(2)26)38-40(30,31)34-5-3-4-20/h10-19,23-24,27-29H,3-7,20H2,1-2H3,(H,21,25)(H,22,26)(H,30,31)(H,32,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-/m1/s1
Topological polar surface area: 315.0
XLogP: -9.3
The molecule is a member of the class of indazoles that is 1H-indazole which is substituted by a benzyl group at position 1 and a 5-(hydroxymethyl)-2-furyl group at position 3. It is an activator of soluble guanylate cyclase and inhibits platelet aggregation. It has a role as an antineoplastic agent, a soluble guanylate cyclase activator, an apoptosis inducer, a platelet aggregation inhibitor and a vasodilator agent. It is a member of indazoles, a member of furans and an aromatic primary alcohol.
IUPAC name: [5-(1-benzylindazol-3-yl)furan-2-yl]methanol
SMILES: OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
SELFIES: [O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][O][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H16N2O2/c22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
Topological polar surface area: 51.2
XLogP: 3.1
The molecule is a beta-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an organobromine compound and a beta-D-galactoside. It derives from a 6-bromo-2-naphthol.
IUPAC name: (2S,3R,4S,5R,6R)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15-,16-/m1/s1
Topological polar surface area: 99.4
XLogP: 1.5
The molecule is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a plant metabolite. It is a member of 2-pyranones and a pentol.
IUPAC name: (2R)-2-[(2R,4R,6R,8R,10S)-2,4,6,8,10-pentahydroxypentacosyl]-2,3-dihydropyran-6-one
SMILES: CCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H]1CC=CC(=O)O1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C@H1][C][C][=C][C][=Branch1][C][=O][O][Ring1][#Branch1]
InChI: InChI=1S/C30H56O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(31)19-25(32)20-26(33)21-27(34)22-28(35)23-29-17-15-18-30(36)37-29/h15,18,24-29,31-35H,2-14,16-17,19-23H2,1H3/t24-,25+,26+,27+,28+,29+/m0/s1
Topological polar surface area: 127.0
XLogP: 7.2
The molecule is a tripeptide composed of three L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-proline.
IUPAC name: (2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILES: O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
SELFIES: [O][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1]
InChI: InChI=1S/C15H23N3O4/c19-13(10-4-1-7-16-10)17-8-2-5-11(17)14(20)18-9-3-6-12(18)15(21)22/h10-12,16H,1-9H2,(H,21,22)/t10-,11-,12-/m0/s1
Topological polar surface area: 90.0
XLogP: -2.3
The molecule is a purine 2'-deoxyribonucleoside 5'-triphosphate having 8-oxo-7,8-dihydroguanine as the nucleobase. It has a role as a mutagen. It is a conjugate acid of an 8-oxo-dGTP(3-).
IUPAC name: [[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: N=c1nc(O)c2nc(O)n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][N][Branch2][Ring2][=Branch2][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][Ring2][C][=Ring2][Ring1][#Branch2][NH1][Ring2][Ring1][#C]
InChI: InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1
Topological polar surface area: 289.0
XLogP: -6.4
The molecule is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-L-alanine; major species at pH 7.3. It is a conjugate base of a 3-ammonio-L-alanine(1+). It is a tautomer of a 3-amino-L-alanine.
IUPAC name: (2S)-2-amino-3-azaniumylpropanoate
SMILES: NC[C@H](N)C(=O)O
SELFIES: [N][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1
Topological polar surface area: 93.8
XLogP: -3.7
The molecule is a coproporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a coproporphyrinogen I(4-).
IUPAC name: 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
SMILES: Cc1c2[nH]c(c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(CCC(=O)O)c1C)C2
SELFIES: [C][C][=C][NH1][C][=Branch1][O][=C][Ring1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][NH1][C][=Branch1][#C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][C][NH1][C][=Branch1][#C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][C][NH1][C][=Branch1][#C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][Ring2][Ring2][=C]
InChI: InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
Topological polar surface area: 212.0
XLogP: 3.6
The molecule is a pentacyclic triterpenoid with formula C30H40O6, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a carbopolycyclic compound, an enone, an oxo monocarboxylic acid, an aromatic primary alcohol, a pentacyclic triterpenoid, a cyclic terpene ketone and a member of guaiacols.
IUPAC name: (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-9-(hydroxymethyl)-10-methoxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILES: COc1c(O)cc2c(c1CO)C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@][Ring2][Ring1][Branch1][Ring1][S][C]
InChI: InChI=1S/C30H40O6/c1-26-7-8-27(2,25(34)35)15-22(26)30(5)12-10-28(3)18-13-20(33)24(36-6)17(16-31)23(18)19(32)14-21(28)29(30,4)11-9-26/h13-14,22,31,33H,7-12,15-16H2,1-6H3,(H,34,35)/t22-,26-,27-,28+,29-,30+/m1/s1
Topological polar surface area: 104.0
XLogP: 5.6
The molecule is a member of the class of biphenyls that is 6,6'-dimethylbiphenyl-2,2',4,4'-tetrol which has been substituted by 3,6-dihydroxy-2-methylbenzoyl groups at positions 3 and 3'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial and antifungal activities. It has a role as an antibacterial agent, an antifungal agent and a fungal metabolite. It is a polyketide, a polyphenol and a member of biphenyls.
IUPAC name: [3-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxy-6-methylphenyl]-2,6-dihydroxy-4-methylphenyl]-(3,6-dihydroxy-2-methylphenyl)methanone
SMILES: Cc1cc(O)c(C(=O)c2c(O)ccc(O)c2C)c(O)c1-c1c(C)cc(O)c(C(=O)c2c(O)ccc(O)c2C)c1O
SELFIES: [C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C30H26O10/c1-11-9-19(35)25(29(39)23-13(3)15(31)5-7-17(23)33)27(37)21(11)22-12(2)10-20(36)26(28(22)38)30(40)24-14(4)16(32)6-8-18(24)34/h5-10,31-38H,1-4H3
Topological polar surface area: 196.0
XLogP: 6.0
The molecule is a cyclosporin A derivative that is cyclosporin A in which residues 6 and 9 (both N-methylleucine) have undergone oxidation so a to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1.
IUPAC name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9,18-bis(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,24-bis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(O)=N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(O)=N[C@@H](C)C(O)=N[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
SELFIES: [C][/C][=C][/C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][=C][C]
InChI: InChI=1S/C62H111N11O14/c1-25-27-28-38(11)50(75)49-54(79)65-41(26-2)56(81)67(18)33-46(74)68(19)42(29-34(3)4)52(77)66-47(36(7)8)59(84)70(21)44(31-61(14,15)86)53(78)63-39(12)51(76)64-40(13)55(80)71(22)45(32-62(16,17)87)58(83)69(20)43(30-35(5)6)57(82)72(23)48(37(9)10)60(85)73(49)24/h25,27,34-45,47-50,75,86-87H,26,28-33H2,1-24H3,(H,63,78)(H,64,76)(H,65,79)(H,66,77)/b27-25+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1
Topological polar surface area: 319.0
XLogP: 4.7
The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 8-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of an 8-PAHSA(1-).
IUPAC name: 8-hexadecanoyloxyoctadecanoic acid
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-17-19-21-27-31-34(37)38-32(29-25-22-23-26-30-33(35)36)28-24-20-18-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)
Topological polar surface area: 63.6
XLogP: 14.2
The molecule is a glucitol that is D-glucitol in which the carbon at position 1 is the (13)C isotope. It is a glucitol and a (13)C-modified compound.
IUPAC name: (2R,3R,4R,5S)-(613C)hexane-1,2,3,4,5,6-hexol
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[13CH2]O
SELFIES: [O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][13CH2][O]
InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1/i1+1/t3-,4+,5+,6+/m0
Topological polar surface area: 121.0
XLogP: -3.1
The molecule is a limonoid that is 17-epiazadiradione substituted by a hydroxy group at position 17. Isolated from Azadirachta indica, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a 17-epiazadiradione.
IUPAC name: [(5R,7R,8R,9R,10R,13R,17R)-17-(furan-3-yl)-17-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-5,6,7,9,11,12-hexahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@]3(O)c3ccoc3)[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][C][=O][C@][Ring1][#Branch1][Branch1][C][O][C][C][=C][O][C][=Ring1][Branch1][C@@][Ring1][P][Ring2][Ring1][=N][C]
InChI: InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28-/m1/s1
Topological polar surface area: 93.8
XLogP: 3.9
The molecule is a deuterated compound that is is an isotopologue of alanine in which all seven hydrogen atoms have been replaced by deuterium. It is a deuterated compound and an alanine.
IUPAC name: deuterio 2,3,3,3-tetradeuterio-2-(dideuterioamino)propanoate
SMILES: [2H]OC(=O)C([2H])(N([2H])[2H])C([2H])([2H])[2H]
SELFIES: [2H][O][C][=Branch1][C][=O][C][Branch1][C][2H][Branch1][=Branch1][N][Branch1][C][2H][2H][C][Branch1][C][2H][Branch1][C][2H][2H]
InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i1D3,2D/hD3
Topological polar surface area: 63.3
XLogP: -3.0