introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a meroterpenoid that is ferruginol substituted by a beta-hydroxy group at position 6. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a meroterpenoid, a carbotricyclic compound and a member of phenols. It derives from a ferruginol.
IUPAC name: (3R,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol
SMILES: CC(C)c1cc2c(cc1O)[C@@]1(C)C[C@H](O)CC(C)(C)[C@@H]1CC2
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring1][P]
InChI: InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18+,20-/m1/s1
Topological polar surface area: 40.5
XLogP: 5.2
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
IUPAC name: (4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-16-hydroxy-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-15-methylidene-1-oxa-5,8,11-triazacyclononadecane-2,6,9,12-tetrone
SMILES: C=C1C[C@H](C)C(O)=N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(O)=N[C@@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C[C@@H](C)C1O
SELFIES: [C][=C][C][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][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring2][Ring2][=C][O]
InChI: InChI=1S/C36H45BrN4O7/c1-19-15-21(3)34(45)38-23(5)36(47)41(6)30(17-27-26-9-7-8-10-28(26)39-33(27)37)35(46)40-29(24-11-13-25(42)14-12-24)18-31(43)48-22(4)16-20(2)32(19)44/h7-14,20-23,29-30,32,39,42,44H,1,15-18H2,2-6H3,(H,38,45)(H,40,46)/t20-,21+,22+,23+,29-,30-,32?/m1/s1
Topological polar surface area: 161.0
XLogP: 4.7
The molecule is a member of the class of 2-benzofurans that is 4,5,6,7-tetrahydro-2-benzofuran-1(3H)-one carrying an additional butylidene substituent at position 3. It is a member of 2-benzofurans, a gamma-lactone and an olefinic compound.
IUPAC name: (3Z)-3-butylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILES: CCC/C=C1\OC(=O)C2=C1CCCC2
SELFIES: [C][C][C][/C][=C][\O][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8-
Topological polar surface area: 26.3
XLogP: 3.0
The molecule is the N-substituted diamine that is 1,4-phenylenediamine substituted at one N with an isopropyl group and at the other with a phenyl group. It has a role as an antioxidant and an allergen.
IUPAC name: 1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
SMILES: CC(C)Nc1ccc(Nc2ccccc2)cc1
SELFIES: [C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3
Topological polar surface area: 24.1
XLogP: 4.0
The molecule is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by hydroxy groups at positions 3 and 23. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as a metabolite, an anti-HBV agent and a plant metabolite. It is a terpene lactone, a diol and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.
IUPAC name: (1S,4S,5R,8R,9R,10R,13S,14R,17S,18R)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
SMILES: CC1(C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@@H]5[C@@]6(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]6CC[C@]54C)(OC2=O)[C@@H]3C1
SELFIES: [C][C][Branch1][C][C][C][C][C@@][C][C][C@][Branch1][C][C][C@@][Branch2][Ring2][C][C][=C][C@@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][Branch1][#Branch1][O][C][Ring2][Ring1][#Branch2][=O][C@@H1][Ring2][Ring1][N][C][Ring2][Ring1][P]
InChI: InChI=1S/C30H46O4/c1-24(2)13-15-29-16-14-28(6)27(5)11-7-19-25(3,10-9-22(32)26(19,4)18-31)20(27)8-12-30(28,21(29)17-24)34-23(29)33/h8,12,19-22,31-32H,7,9-11,13-18H2,1-6H3/t19-,20-,21-,22-,25+,26+,27-,28+,29+,30+/m1/s1
Topological polar surface area: 66.8
XLogP: 6.4
The molecule is a sulfanylbenzoic acid that is the 2-sulfanyl derivative of benzoic acid. It has a role as a non-narcotic analgesic and an antipyretic. It is a conjugate acid of a thiosalicylate(1-).
IUPAC name: 2-sulfanylbenzoic acid
SMILES: O=C(O)c1ccccc1S
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S]
InChI: InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)
Topological polar surface area: 38.3
XLogP: 2.4
The molecule is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of 13-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxydocosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid.
IUPAC name: (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosa-4,7,10,14,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+
Topological polar surface area: 60.4
XLogP: 5.7
The molecule is a thiocarbonyl compound. It is a conjugate base of a carbonotrithioic acid. It is a conjugate acid of a trithiocarbonate.
IUPAC name: hydrogen carbonotrithioate
SMILES: S=C([S-])S
SELFIES: [S][=C][Branch1][C][S-1][S]
InChI: InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-1
Topological polar surface area: 34.1
XLogP: 1.5
The molecule is an O-acyl-L-carnitine in which the acyl group specified is methylmalonyl. It has a role as a metabolite. It derives from a methylmalonic acid.
IUPAC name: (3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CC(C(=O)[O-])C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m1/s1
Topological polar surface area: 104.0
XLogP: 0.6
The molecule is conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 13(S)-HPODE. It is an enantiomer of a 13(R)-HPODE(1-).
IUPAC name: (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate
SMILES: CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C@@H1][Branch1][P][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1
Topological polar surface area: 69.6
XLogP: 6.0
The molecule is a fatty amide derived from oleic acid. It has a role as a human metabolite and a plant metabolite.
IUPAC name: (Z)-octadec-9-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCC(=N)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C18H35NO/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,(H2,19,20)/b10-9-
Topological polar surface area: 43.1
XLogP: 6.6
The molecule is a 17beta-hydroxy steroid that is 17beta-estradiol in which the hydrogen at position 2 has been replaced by a hydroxy group and the phenolic hydrogen at position 3 has bee replaced by a methyl group. It has a role as a human urinary metabolite. It is a 2-hydroxy steroid, a 17beta-hydroxy steroid, a C19-steroid and an aromatic ether. It derives from a 17beta-estradiol.
IUPAC name: (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,17-diol
SMILES: COc1cc2c(cc1O)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@H1][Ring1][O][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
Topological polar surface area: 49.7
XLogP: 4.0
The molecule is an organic cation consisting of beta-carboline having methyl and hydroxy substituents at the 2- and 6-positions respectively. It is an organic cation and a member of beta-carbolines.
IUPAC name: 2-methyl-9H-pyrido[3,4-b]indol-2-ium-6-ol
SMILES: Cn1ccc2c3cc(O)ccc3[nH+]c-2c1
SELFIES: [C][N][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=NH1+1][C][Ring1][#Branch2][=C][Ring1][=C]
InChI: InChI=1S/C12H10N2O/c1-14-5-4-9-10-6-8(15)2-3-11(10)13-12(9)7-14/h2-7,15H,1H3/p+1
Topological polar surface area: 39.9
XLogP: 2.1
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 10-phenyldecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-10-phenyldecanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCc1ccccc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C40H71NO9/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-33(43)36(45)32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)41-35(44)28-23-17-14-11-12-15-19-24-31-25-20-18-21-26-31/h18,20-21,25-26,32-34,36-40,42-43,45-48H,2-17,19,22-24,27-30H2,1H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1
Topological polar surface area: 169.0
XLogP: 8.8
The molecule is an amino disaccharide consisting of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 4-position via a beta-linkage. Important epitope forming part of the O-polysaccharides of some Gram-negative bacteria. It has a role as an epitope.
IUPAC name: N-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-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](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][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][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16+/m1/s1
Topological polar surface area: 207.0
XLogP: -4.7
The molecule is an inorganic ammonium salt composed of ammonium and thiosulfate ions in a 2:1 ratio. It is used in the leaching of gold and silver, as a fertilizer and as a photographic fixing salt. It has a role as a fertilizer, a herbicide safener, a bleaching agent and a reducing agent. It contains a thiosulfate(2-).
IUPAC name: diazanium;dioxido-oxo-sulfanylidene-lambda6-sulfane
SMILES: N.N.O=S(O)(O)=S
SELFIES: [N].[N].[O][=S][Branch1][C][O][Branch1][C][O][=S]
InChI: InChI=1S/2H3N.H2O3S2/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)
Topological polar surface area: 106.0
The molecule is a member if the class of chalcones that is trans-chalcone substituted by a prenyl group at position 5', a hydroxy group at position 2' and methoxy groups at positions 4' and 4 respectively. It has a role as a plant metabolite. It is a member of chalcones, a member of phenols and an aromatic ether.
IUPAC name: (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILES: COc1ccc(/C=C/C(=O)c2cc(CC=C(C)C)c(OC)cc2O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=N][/C][=C][/C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][O][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H24O4/c1-15(2)5-9-17-13-19(21(24)14-22(17)26-4)20(23)12-8-16-6-10-18(25-3)11-7-16/h5-8,10-14,24H,9H2,1-4H3/b12-8+
Topological polar surface area: 55.8
XLogP: 5.8
The molecule is a guaiacyl lignin that is syringaresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a furofuran, a dimethoxybenzene, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol and a syringaresinol.
IUPAC name: 2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
SMILES: COc1cc(C(O)C(CO)Oc2c(OC)cc(C3OCC4C(c5cc(OC)c(O)c(OC)c5)OCC34)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][S][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch2][Ring2][Ring2][C][O][C][C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C][C][Ring2][Ring1][Ring1][Ring1][S][C][=C][Ring2][Ring1][O][O][C][=C][C][=C][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3
Topological polar surface area: 155.0
XLogP: 2.4
The molecule is a beta-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxycinnamoyl groups. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a beta-diketone, a polyphenol, an enone and a diarylheptanoid. It derives from a 4-coumaric acid.
IUPAC name: (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILES: O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
Topological polar surface area: 74.6
XLogP: 3.3
The molecule is a polyprenol phosphate having twelve prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E-isomer). It is a conjugate acid of a ditrans,polycis-dodecaprenyl phosphate(2-).
IUPAC name: [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl] dihydrogen phosphate
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\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)O
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][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][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][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C60H99O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H2,61,62,63)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-
Topological polar surface area: 66.8
XLogP: 20.4
The molecule is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. It is a member of monochlorobenzenes and a nitrile. It derives from an acetonitrile.
IUPAC name: 2-(4-chlorophenyl)acetonitrile
SMILES: N#CCc1ccc(Cl)cc1
SELFIES: [N][#C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
Topological polar surface area: 23.8
XLogP: 2.5
The molecule is a bile acid anion that is the conjugate base of 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of cholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid.
IUPAC name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=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]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][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@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Topological polar surface area: 101.0
XLogP: 4.2
The molecule is a tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cyclic terpene ketone, a tetracyclic triterpenoid and a secondary alcohol. It derives from a hydride of a lanostane.
IUPAC name: (E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-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)CC[C@H](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@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C30H46O3/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/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1
Topological polar surface area: 54.4
XLogP: 6.6
The molecule is a bicyclic sesquiterpene that is 2,4,5,6,7,7a-hexahydro-1H-indene substituted at positions 3 and 7 by methyl groups and at position 4 by a 3,3-dimethylallyl group (the 4S,7R,7aR-stereoisomer). It has a role as a metabolite. It is a sesquiterpene and a carbobicyclic compound.
IUPAC name: (4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-enyl)-2,4,5,6,7,7a-hexahydro-1H-indene
SMILES: CC(C)=C[C@@H]1CC[C@@H](C)[C@H]2CCC(C)=C12
SELFIES: [C][C][Branch1][C][C][=C][C@@H1][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C][Branch1][C][C][=C][Ring1][O][Ring1][=Branch1]
InChI: InChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1
Topological polar surface area: 0.0
XLogP: 4.6
The molecule is a UDP-amino sugar compound having 2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose as the sugar residue. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-).
IUPAC name: [(2S,3R,4R,6R)-3-acetamido-4-hydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](C)C(=O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1
Topological polar surface area: 277.0
XLogP: -5.7
The molecule is a tetrahydromethanopterin having a methanylylidene joined to the nitrogens at the 5- and 10-positions. It is a conjugate acid of a 5,10-(methanylylidene)tetrahydromethanopterin(2-).
IUPAC name: (2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid
SMILES: C[C@@H]1Nc2[nH]c(=N)nc(O)c2N2C=[N+](c3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]4O)cc3)[C@H](C)[C@@H]12
SELFIES: [C][C@@H1][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][N][C][=N+1][Branch2][=Branch1][Ring2][C][=C][C][=C][Branch2][Branch1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][O][C@H1][Branch2][Ring1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][=C][Ring2][Ring2][Branch1][C@H1][Branch1][C][C][C@@H1][Ring2][Branch1][Branch1][Ring2][Ring2][O]
InChI: InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p+1/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1
Topological polar surface area: 336.0
XLogP: -4.5
The molecule is an amino disaccharide consisting of alpha-D-glucofuranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from an alpha-D-galactofuranose and a N-acetyl-beta-D-glucosamine.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-12(8(20)6(3-17)24-13(7)23)26-14-10(22)9(21)11(25-14)5(19)2-16/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.2