introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of quinazolines that is 7-methoxyquinazoline-4,6-diamine in which the amino group at position 4 is substituted by a 3-chloro-4-fluorophenyl group and the amino group at position 6 is substituted by an (E)-4-(piperidin-1-yl)but-2-enoyl group. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinazolines, a member of piperidines, an enamide, a member of monochlorobenzenes, a member of monofluorobenzenes, a tertiary amino compound, a secondary amino compound and a secondary carboxamide.
IUPAC name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N=C(O)/C=C/CN1CCCCC1
SELFIES: [C][O][C][=C][C][=N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][Ring1][N][=C][Branch1][C][O][/C][=C][/C][N][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
Topological polar surface area: 79.4
XLogP: 4.4
The molecule is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide and an azamacrocycle.
IUPAC name: 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
SMILES: C=C(N=C(O)C(=C)N=C(O)c1csc(-c2ccc3c(n2)-c2csc(n2)[C@H](CSC(=O)c2[nH]c4ccccc4c2C)N=C(O)c2csc(n2)[C@H](CCC(=O)O)N=C(O)c2cnc(s2)/C(=C/C)N=C(O)[C@H]([C@@H](C)O)N=C(O)c2csc-3n2)n1)C(=O)O
SELFIES: [C][=C][Branch2][#Branch2][N][N][=C][Branch1][C][O][C][=Branch1][C][=C][N][=C][Branch1][C][O][C][=C][S][C][Branch2][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch2][Ring1][Branch1][C][S][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][N][=C][Branch1][C][O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C][=C][N][=C][Branch1][Ring2][S][Ring1][Branch1][/C][=Branch1][Ring1][=C][/C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C][=C][S][C][Ring2][Branch1][=C][=N][Ring1][Branch1][=N][Ring2][=Branch1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C53H45N13O12S6/c1-6-27-48-54-15-36(84-48)45(74)60-30(13-14-37(68)69)50-65-33(19-82-50)43(72)61-35(20-83-53(78)38-21(2)25-9-7-8-10-28(25)57-38)51-62-31(16-80-51)40-26(47-63-34(17-79-47)44(73)66-39(24(5)67)46(75)59-27)11-12-29(58-40)49-64-32(18-81-49)42(71)55-22(3)41(70)56-23(4)52(76)77/h6-12,15-19,24,30,35,39,57,67H,3-4,13-14,20H2,1-2,5H3,(H,55,71)(H,56,70)(H,59,75)(H,60,74)(H,61,72)(H,66,73)(H,68,69)(H,76,77)/b27-6-/t24-,30+,35+,39+/m1/s1
Topological polar surface area: 546.0
XLogP: 5.8
The molecule is a carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A14 aldehyde. It is a conjugate base of a gibberellin A14 aldehyde.
IUPAC name: (1R,2S,3S,4S,5S,8S,9S,12R)-2-formyl-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylate
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C=O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=O]
InChI: InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1
Topological polar surface area: 77.4
XLogP: 3.7
The molecule is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam, substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 17, which is obtained from Streptomyces sp. TC-1190. It exhibits growth inhibitory effects on a series of human tumour cell lines. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of phenols, a secondary alcohol, an ether, a lactam, a macrocycle, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound and a cyclopropanecarboxylate ester.
IUPAC name: [(4Z,10E,12E,14E)-6,28-dihydroxy-16-methoxy-5,7-dimethyl-18,24-dioxo-22-thia-19,25-diazatricyclo[18.7.1.021,26]octacosa-1(27),4,10,12,14,20(28),21(26)-heptaen-8-yl] 1-(cyclohexene-1-carbonylamino)cyclopropane-1-carboxylate
SMILES: COC1/C=C/C=C/C=C/CC(OC(=O)C2(N=C(O)C3=CCCCC3)CC2)C(C)C(O)/C(C)=C\CCc2cc3c(c(c2O)N=C(O)C1)SCC(O)=N3
SELFIES: [C][O][C][/C][=C][/C][=C][/C][=C][/C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][Branch1][=C][N][=C][Branch1][C][O][C][=C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][C][C][Branch1][C][O][/C][Branch1][C][C][=C][\C][C][C][=C][C][=C][Branch1][P][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][N][=C][Branch1][C][O][C][Ring2][Ring2][N][S][C][C][Branch1][C][O][=N][Ring1][=C]
InChI: InChI=1S/C39H49N3O8S/c1-24-13-12-16-27-21-29-36(51-23-32(44)40-29)33(35(27)46)41-31(43)22-28(49-3)17-10-5-4-6-11-18-30(25(2)34(24)45)50-38(48)39(19-20-39)42-37(47)26-14-8-7-9-15-26/h4-6,10-11,13-14,17,21,25,28,30,34,45-46H,7-9,12,15-16,18-20,22-23H2,1-3H3,(H,40,44)(H,41,43)(H,42,47)/b5-4+,11-6+,17-10+,24-13-
Topological polar surface area: 189.0
XLogP: 5.1
The molecule is a hydroxyisoflavanone that is (3S)-isoflavanone substituted by hydroxy groups at positions 5 and 4' and methoxy groups at positions 7 and 2' respectively. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from a (3S)-isoflavanone.
IUPAC name: (3S)-5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
SMILES: COc1cc(O)c2c(c1)OC[C@H](c1ccc(O)cc1OC)C2=O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C@H1][Branch1][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C][Ring1][S][=O]
InChI: InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3/t12-/m1/s1
Topological polar surface area: 85.2
XLogP: 2.9
The molecule is a member of the class of pyridines that is pyridine substituted by a (2-methylpropoxy)carbonyl and a (2-phenylethoxy)carbonyl group at positions 2 and 6 respectively. It has a role as a metabolite. It is a member of pyridines, a diester and a member of dicarboxylic acids and O-substituted derivatives.
IUPAC name: 6-O-(2-methylpropyl) 2-O-(2-phenylethyl) pyridine-2,6-dicarboxylate
SMILES: CC(C)COC(=O)c1cccc(C(=O)OCCc2ccccc2)n1
SELFIES: [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P]
InChI: InChI=1S/C19H21NO4/c1-14(2)13-24-19(22)17-10-6-9-16(20-17)18(21)23-12-11-15-7-4-3-5-8-15/h3-10,14H,11-13H2,1-2H3
Topological polar surface area: 65.5
XLogP: 4.5
The molecule is a disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a further alpha-D-glucosyl residue. It is a disaccharide derivative and a glycoside.
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: NCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [N][C][C][C][C][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][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/C17H33NO11/c18-4-2-1-3-5-26-17-15(13(24)11(22)9(7-20)28-17)29-16-14(25)12(23)10(21)8(6-19)27-16/h8-17,19-25H,1-7,18H2/t8-,9-,10-,11-,12+,13+,14-,15-,16-,17+/m1/s1
Topological polar surface area: 205.0
XLogP: -3.5
The molecule is a 9-octadecenoic acid and the trans-isomer of oleic acid. It has a role as a food component. It is a conjugate acid of an elaidate and an Octadec-9-enoic acid anion. It derives from a hydride of a trans-octadec-9-ene.
IUPAC name: (E)-octadec-9-enoic acid
SMILES: CCCCCCCC/C=C/CCCCCCCC(=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]
InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
Topological polar surface area: 37.3
XLogP: 6.5
The molecule is an oxo fatty acid anion resulting from the deprotonation of the carboxy group of 2-oxododecanoic acid. The major species at pH 7.3. It is a conjugate base of a 2-oxododecanoic acid. It is a tautomer of a 2-hydroxydodec-2-enoate.
IUPAC name: 2-oxododecanoate
SMILES: CCCCCCCCCCC(=O)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h2-10H2,1H3,(H,14,15)/p-1
Topological polar surface area: 57.2
XLogP: 4.2
The molecule is a glycosyl alditol consisting of beta-D-galactofuranose and D-altritol residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-galactofuranose and a D-altritol.
IUPAC name: (2R,3S,4R,5R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxyhexane-1,2,3,5,6-pentol
SMILES: OC[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)[C@H](O)CO
SELFIES: [O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C12H24O11/c13-1-4(16)7(19)10(5(17)2-14)22-12-9(21)8(20)11(23-12)6(18)3-15/h4-21H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11+,12-/m1/s1
Topological polar surface area: 201.0
XLogP: -5.2
The molecule is an acyclic carotene that is lycopene in which the double bonds at positions C-7, C-11, C-15, C-7', C-11' and C-15' have been reduced to single bonds.
IUPAC name: (6E,10E,14E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaene
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][=C][Branch1][C][\C][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/C40H66/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h19-22,27-30H,11-18,23-26,31-32H2,1-10H3/b35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
Topological polar surface area: 0.0
XLogP: 15.3
The molecule is the polyanion macromolecule arising from global deprotonation of the phosphate groups of poly(glycerol phosphate). It is an organophosphate oxoanion and a homopolymer macromolecule. It is a conjugate base of a poly(glycerol phosphate) macromolecule.
IUPAC name: [3-[2,3-dihydroxypropoxy(oxido)phosphoryl]oxy-2-hydroxypropyl] phosphate
SMILES: O=P([O-])([O-])OCC(O)COP(=O)([O-])OCC(O)CO
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C6H16O11P2/c7-1-5(8)2-16-19(13,14)17-4-6(9)3-15-18(10,11)12/h5-9H,1-4H2,(H,13,14)(H2,10,11,12)/p-3
Topological polar surface area: 192.0
XLogP: -5.0
The molecule is a tetracyclic diterpene consisting of ent-kaurane, where the 6-methyl group is replaced by methylene. It derives from a hydride of an ent-kaurane.
IUPAC name: (1S,4R,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
SMILES: C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
SELFIES: [C][=C][C][C@@][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Branch1][C][C][C@@H1][Ring1][=N][C][C][C@@H1][Ring2][Ring1][C][C][Ring1][P]
InChI: InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1
Topological polar surface area: 0.0
XLogP: 6.9
The molecule is a beta-carboline alkaloid found in Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, a monocarboxylic acid amide, an organic heterotricyclic compound, a monosaccharide derivative, an aromatic ketone, an enoate ester, a methyl ester and a beta-D-glucoside.
IUPAC name: methyl (E)-3-[[1-acetyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,4-b]indole-3-carbonyl]amino]prop-2-enoate
SMILES: COC(=O)/C=C/NC(=O)c1cc2c([nH]c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc32)c(C(C)=O)n1
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Branch1][NH1][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][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=N][Ring2][Ring1][N]
InChI: InChI=1S/C24H25N3O10/c1-10(29)17-19-12(8-13(26-17)23(34)25-7-6-16(30)35-2)11-4-3-5-14(18(11)27-19)36-24-22(33)21(32)20(31)15(9-28)37-24/h3-8,15,20-22,24,27-28,31-33H,9H2,1-2H3,(H,25,34)/b7-6+/t15-,20-,21+,22-,24-/m1/s1
Topological polar surface area: 201.0
XLogP: 0.3
The molecule is a long-chain fatty alcohol that is dodecan-1-ol bearing a methyl substituent at position 11. It is a long-chain primary fatty alcohol and a fatty alcohol 13:0.
IUPAC name: 11-methyldodecan-1-ol
SMILES: CC(C)CCCCCCCCCCO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C13H28O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13-14H,3-12H2,1-2H3
Topological polar surface area: 20.2
XLogP: 5.4
The molecule is a 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance. It has a role as an opioid analgesic and a prodrug. It derives from a Levorphanol. It is an enantiomer of a dextromethorphan.
IUPAC name: (1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILES: COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch1][Ring2][C][Ring1][O][N][Branch1][C][C][C][C][Ring1][N]
InChI: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1
Topological polar surface area: 12.5
XLogP: 3.4
The molecule is a broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup. It has a role as an antibacterial drug. It is a beta-lactam antibiotic allergen and a member of carbapenems.
IUPAC name: (5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch1][S][C][C][N][C][=N][C][C@H1][Ring1][P][Ring1][=C]
InChI: InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1
Topological polar surface area: 142.0
XLogP: -0.7
The molecule is a tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by oxo groups at positions 3 and 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits antiviral and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HSV agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a 3-oxo-5alpha-steroid, a 7-oxo steroid and a steroid aldehyde. It derives from a hydride of a lanostane.
IUPAC name: (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enal
SMILES: C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
SELFIES: [C][/C][Branch1][Ring1][C][=O][=C][\C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][Branch1][=Branch2][C][C][C@][Ring1][#Branch2][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1
Topological polar surface area: 51.2
XLogP: 6.3
The molecule is a retinoid that is 5,6-epoxyretinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has a role as a rat metabolite. It is a retinoid, a beta-D-glucosiduronic acid and an epoxide. It derives from a 5,6-epoxyretinoic acid. It is a conjugate acid of a 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronate.
IUPAC name: (2S,3S,4S,5R,6S)-6-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(/C=C/C12OC1(C)CCCC2(C)C)=C\C=C\C(C)=C\C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch2][Ring1][Branch1][/C][=C][/C][O][C][Ring1][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch2][Branch1][C][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C26H36O9/c1-15(10-13-26-24(3,4)11-7-12-25(26,5)35-26)8-6-9-16(2)14-17(27)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h6,8-10,13-14,18-21,23,28-30H,7,11-12H2,1-5H3,(H,31,32)/b9-6+,13-10+,15-8+,16-14+/t18-,19-,20+,21-,23+,25?,26?/m0/s1
Topological polar surface area: 146.0
XLogP: 3.4
The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
IUPAC name: [(4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H]1CCC[C@]21CO1
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][=N][C@@H1][C][C@H1][C][C][O][C@H1][Ring1][Branch1][O][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][C][C][C][C@][Ring2][Ring1][Branch2][C][O][Ring1][Ring1]
InChI: InChI=1S/C24H36O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h14,17-21H,5-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1
Topological polar surface area: 83.6
XLogP: 3.0
The molecule is an alpha-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It is an alpha-D-galactoside and a monosaccharide derivative.
IUPAC name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
SMILES: O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=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][Ring2][Ring1][C]
InChI: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1
Topological polar surface area: 145.0
XLogP: -0.4
The molecule is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of hexadecanoic (palmitic) acid. It derives from a hexadecanoic acid. It is a conjugate acid of a hexadecanoyl-AMP(1-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=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]
InChI: InChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/t19-,22-,23-,26-/m1/s1
Topological polar surface area: 192.0
XLogP: 4.4
The molecule is a 3-dehydro-4-methylzymosterol in which the methyl substituent at position 4 has alpha configuration. It is an intermediate in the biosynthesis of cholesterol.
IUPAC name: (4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[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][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][Ring1][P]
InChI: InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1
Topological polar surface area: 17.1
XLogP: 7.7
The molecule is a member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a phosphono group. It is a member of rifamycins, a N-iminopiperazine, a N-methylpiperazine, a cyclic ketal, a hydrazone, a semisynthetic derivative and a phosphate monoester. It derives from a rifampicin. It is a conjugate acid of a 21-phosphorifampicin(2-).
IUPAC name: [(7S,9E,11S,12R,13S,14R,15S,16S,17S,18S,19E,21Z)-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](OP(=O)(O)O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring1][P][C][Branch1][=C][/C][=N][/N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][O][C][Ring1][P][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=O][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][N][C]
InChI: InChI=1S/C43H59N4O15P/c1-21-12-11-13-22(2)42(54)45-33-28(20-44-47-17-15-46(9)16-18-47)36(51)30-31(37(33)52)35(50)26(6)40-32(30)41(53)43(8,61-40)59-19-14-29(58-10)23(3)39(60-27(7)48)25(5)34(49)24(4)38(21)62-63(55,56)57/h11-14,19-21,23-25,29,34,38-39,49-52H,15-18H2,1-10H3,(H,45,54)(H2,55,56,57)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24-,25+,29-,34+,38-,39+,43-/m0/s1
Topological polar surface area: 267.0
XLogP: 1.5