introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester side chain. It is isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an aromatic ether, a lignan, a fatty acid ester, an organic heteropentacyclic compound and an oxacycle. It derives from an angelic acid.
IUPAC name: [(11S,12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate
SMILES: C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)C[C@H](C)[C@]1(C)O)OCO3
SELFIES: [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][O][C@H1][C][=C][C][=C][Branch2][Ring2][=Branch2][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C][C@H1][Branch1][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][C][O][O][C][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C27H30O9/c1-7-13(2)26(28)36-25-16-10-18-22(35-12-33-18)24(31-6)20(16)19-15(8-14(3)27(25,4)29)9-17-21(23(19)30-5)34-11-32-17/h7,9-10,14,25,29H,8,11-12H2,1-6H3/b13-7-/t14-,25-,27-/m0/s1
Topological polar surface area: 102.0
XLogP: 4.4
The molecule is a trinuclear platinum coordination entity that is the tetranitrate salt of triplatin. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic nitrate salt. It contains a triplatin(4+).
IUPAC name: azane;chloroplatinum(1+);hexane-1,6-diamine;platinum(2+);tetranitrate
SMILES: N.N.N.N.N.N.NCCCCCCN.NCCCCCCN.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cl-].[Cl-].[Pt+2].[Pt+2].[Pt+2]
SELFIES: [N].[N].[N].[N].[N].[N].[N][C][C][C][C][C][C][N].[N][C][C][C][C][C][C][N].[O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[Cl-1].[Cl-1].[Pt+2].[Pt+2].[Pt+2]
InChI: InChI=1S/2C6H16N2.2ClH.4NO3.6H3N.3Pt/c2*7-5-3-1-2-4-6-8;;;4*2-1(3)4;;;;;;;;;/h2*1-8H2;2*1H;;;;;6*1H3;;;/q;;;;4*-1;;;;;;;3*+2/p-2
Topological polar surface area: 362.0
The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside IV.
IUPAC name: 3-[[(2R,3S,4S,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
SMILES: C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [C][=C][C@][Branch1][C][C][Branch2][Branch1][Branch1][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][/C][C][O][C@@H1][O][C@H1][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][S][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Ring2][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@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C41H66O19/c1-7-41(6,60-40-36(53)33(50)37(25(18-42)57-40)59-39-35(52)31(48)29(46)24(5)56-39)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-55-38-34(51)32(49)30(47)26(58-38)20-54-28(45)17-27(43)44/h7,11,14-15,24-26,29-40,42,46-53H,1,8-10,12-13,16-20H2,2-6H3,(H,43,44)/b21-11+,22-15+,23-14-/t24-,25+,26+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+/m0/s1
Topological polar surface area: 301.0
XLogP: 0.1
The molecule is an organophosphate oxoanion that is a trianion resulting from the deprotonation of the carboxy and phosphate OH groups of 2-carboxy-D-arabinitol 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol 1-phosphate.
IUPAC name: (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(phosphonatooxymethyl)pentanoate
SMILES: O=C([O-])[C@@](O)(COP(=O)([O-])[O-])[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C@@][Branch1][C][O][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1
Topological polar surface area: 194.0
XLogP: -4.2
The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of S-(2,4-dinitrophenyl)glutathione. Major microspecies at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a S-(2,4-dinitrophenyl)glutathione.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: N[C@@H](CCC([O-])=N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][=N][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][#Branch1][C][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-1/t9-,10-/m0/s1
Topological polar surface area: 283.0
XLogP: -1.6
The molecule is a branched amino tetrasaccharide comprising an alpha-D-galactosyl-(1->3)-beta-D-galactopsyl-(1->4)-N-acetyl-beta-D-glucosamine linear trisaccharide, the central galactoside residue of which is linked to a further alpha-D-galactose residue via an alpha(1->4) glycosidic bond. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][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][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][S][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][O][O]
InChI: InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(9(4-30)42-23(11)41)46-26-19(40)22(48-25-18(39)16(37)13(34)8(3-29)44-25)21(10(5-31)45-26)47-24-17(38)15(36)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26+/m1/s1
Topological polar surface area: 357.0
XLogP: -8.5
The molecule is a member of isoquinolines and a N-sulfonylpiperazine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.
IUPAC name: 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
SMILES: CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
SELFIES: [C][C][C][N][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
Topological polar surface area: 70.7
XLogP: 1.0
The molecule is a branched amino hexasaccharide consisting of alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-mannose having a alpha-D-glucosyl-(1->3)-N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-glucosyl group attached at the 4'-position (on the galactosaminyl residue). It is an amino hexasaccharide and a galactosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)O[C@H](CO)[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]3N=C(C)O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][=Branch1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][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][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C@@H1][Ring2][Branch1][=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/C40H68N2O31/c1-9(49)41-17-33(72-38-27(59)22(54)19(51)11(3-43)65-38)21(53)13(5-45)64-36(17)70-31-15(7-47)68-40(29(61)25(31)57)71-32-16(8-48)67-37(69-30-14(6-46)63-35(62)26(58)24(30)56)18(42-10(2)50)34(32)73-39-28(60)23(55)20(52)12(4-44)66-39/h11-40,43-48,51-62H,3-8H2,1-2H3,(H,41,49)(H,42,50)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26+,27-,28-,29-,30-,31-,32+,33-,34-,35+,36+,37+,38+,39+,40-/m1/s1
Topological polar surface area: 524.0
XLogP: -12.2
The molecule is an optically active form of phenylalaninium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-phenylalanine. It is an enantiomer of a D-phenylalaninium.
IUPAC name: [(1S)-1-carboxy-2-phenylethyl]azanium
SMILES: [NH3+][C@@H](Cc1ccccc1)C(=O)O
SELFIES: [NH3+1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1
Topological polar surface area: 64.9
XLogP: -1.5
The molecule is trication of N(1)-acetylspermine arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermine.
IUPAC name: 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium
SMILES: CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][NH2+1][C][C][C][C][NH2+1][C][C][C][NH3+1]
InChI: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3
Topological polar surface area: 90.0
XLogP: -0.8
The molecule is a 1-acylglycero-3-phospho-1'-glycerol(1-) that is the conjugate base of (S,S)-3-oleoyl-sn-glycero-1-phospho-(1'-sn-glycerol) obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol.
IUPAC name: [(2S)-2,3-dihydroxypropyl] [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COP(=O)([O-])OC[C@@H](O)CO
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][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23-/m0/s1
Topological polar surface area: 146.0
XLogP: 4.3
The molecule is the D-enantiomer of isoleucinate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-isoleucine. It is an enantiomer of a L-isoleucinate.
IUPAC name: (2R,3R)-2-amino-3-methylpentanoate
SMILES: CC[C@@H](C)[C@@H](N)C(=O)[O-]
SELFIES: [C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,5-/m1/s1
Topological polar surface area: 66.2
XLogP: -1.1
The molecule is a member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. It has a role as a non-polar solvent and a mutagen.
IUPAC name: 1,2-dichloroethane
SMILES: ClCCCl
SELFIES: [Cl][C][C][Cl]
InChI: InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
Topological polar surface area: 0.0
XLogP: 1.5
The molecule is a carbohydrazide, a L-glutamic acid derivative, a member of benzyl alcohols and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an agaritine zwitterion.
IUPAC name: (2S)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=NNc1ccc(CO)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][C][Branch1][C][O][=N][N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1
Topological polar surface area: 125.0
XLogP: -2.8
The molecule is an organic anion which is obtained by removal of a proton from the hydroxy group of sorgoleone. The major form of sorgoleone at pH 7.3. It is a conjugate base of a sorgoleone.
IUPAC name: 4-methoxy-3,6-dioxo-2-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-1,4-dien-1-olate
SMILES: C=CC/C=C\C/C=C\CCCCCCCC1=C([O-])C(=O)C=C(OC)C1=O
SELFIES: [C][=C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/p-1/b6-5-,9-8-
Topological polar surface area: 66.4
XLogP: 6.7
The molecule is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isocaproate.
IUPAC name: 4-methylpentanoic acid
SMILES: CC(C)CCC(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Topological polar surface area: 37.3
XLogP: 1.4
The molecule is an organic sodium salt that is the monohydrate form of sulfacetamide sodium. It has a role as an antimicrobial agent, an antiinfective agent and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is an organic sodium salt and a hydrate. It contains a member of sulfacetamide sodium anhydrous.
IUPAC name: sodium;acetyl-(4-aminophenyl)sulfonylazanide;hydrate
SMILES: CC([O-])=NS(=O)(=O)c1ccc(N)cc1.O.[Na+]
SELFIES: [C][C][Branch1][C][O-1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1].[O].[Na+1]
InChI: InChI=1S/C8H10N2O3S.Na.H2O/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;;/h2-5H,9H2,1H3,(H,10,11);;1H2/q;+1;/p-1
Topological polar surface area: 87.6
The molecule is a quassinoid isolated from Quassia indica and Samadera madagascariensis. It exhibits antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, an organic heteropentacyclic compound, a cyclic ether, an enone, a bridged compound, a lactone, a secondary alcohol and a secondary alpha-hydroxy ketone.
IUPAC name: (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione
SMILES: CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]13CO[C@]4(C)[C@@H](OC(=O)[C@@H]41)[C@H](O)[C@@H]32
SELFIES: [C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@][Branch1][C][C][C@H1][Ring1][=Branch2][C][C][=Branch1][C][=O][C@@][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][O][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1
Topological polar surface area: 110.0
XLogP: -1.4
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxyheptadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][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][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C40H79NO10/c1-4-5-6-7-8-9-10-11-12-13-18-21-24-27-33(44)39(49)41-31(29-50-40-38(48)37(47)36(46)34(28-42)51-40)35(45)32(43)26-23-20-17-15-14-16-19-22-25-30(2)3/h30-38,40,42-48H,4-29H2,1-3H3,(H,41,49)/t31-,32+,33?,34+,35-,36+,37-,38+,40+/m0/s1
Topological polar surface area: 189.0
XLogP: 9.6
The molecule is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a hexanoate and a heptanoate. It is a tautomer of a 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-3-heptanoyloxy-2-hexanoyloxypropyl] phosphate
SMILES: CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC
SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C]
InChI: InChI=1S/C18H36NO8P/c1-3-5-7-9-10-17(20)24-14-16(27-18(21)11-8-6-4-2)15-26-28(22,23)25-13-12-19/h16H,3-15,19H2,1-2H3,(H,22,23)/t16-/m1/s1
Topological polar surface area: 139.0
XLogP: 2.2
The molecule is a chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a histamine antagonist. It is a chromenol, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
IUPAC name: 1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one
SMILES: CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(=O)C(C)C)c2O)c(O)c2c1OC(C)(C)C=C2
SELFIES: [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring1][#C][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][=C][O][=C][Branch1][C][O][C][=C][Ring2][Ring1][Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3
Topological polar surface area: 145.0
XLogP: 6.3
The molecule is a neoglycolipid consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, onr fucose residue, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a glycoside, a neoglycolipid and an oligosaccharide sulfate. It contains a delta-lactam ring.
IUPAC name: sodium;[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(3R,4R,8S)-8-hydroxy-6-oxo-3-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxa-5-azabicyclo[2.2.2]octan-1-yl]oxy]oxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl sulfate
SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](OC56C[C@H](O)[C@@H](N=C5O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O.[Na+]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][#C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch2][#Branch2][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][O][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][N][=C][Ring1][#Branch1][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][S][C@H1][Ring2][Ring1][#Branch2][O][C@H1][Branch2][Ring1][Ring2][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@H1][Ring2][Branch1][Ring1][N][=C][Branch1][C][C][O-1][C@H1][Ring2][Branch1][P][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][N][O].[Na+1]
InChI: InChI=1S/C71H128N2O34S.Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-40(30-28-26-24-22-20-18-16-14-12-10-8-6-2)36-95-66-56(88)54(86)59(45(35-77)100-66)102-68-57(89)63(51(83)43(33-75)98-68)105-65-48(72-39(4)78)62(104-67-55(87)53(85)49(81)38(3)97-67)60(46(101-65)37-96-108(92,93)94)103-69-58(90)64(52(84)44(34-76)99-69)107-71-31-41(79)47(73-70(71)91)61(106-71)50(82)42(80)32-74;/h38,40-69,74-77,79-90H,5-37H2,1-4H3,(H,72,78)(H,73,91)(H,92,93,94);/q;+1/p-1/t38-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53+,54+,55-,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68-,69-,71?;/m0./s1
Topological polar surface area: 567.0
The molecule is a fluoroalkanoic acid that is perfluorinated octanoic acid. It has a role as an environmental contaminant, a xenobiotic, a carcinogenic agent, a surfactant and an endocrine disruptor. It derives from a perfluorooctane and an octanoic acid.
IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
Topological polar surface area: 37.3
XLogP: 4.9