introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an ambiguine that consists of a 5,5,7,10,10-pentamethyl-4,5,5a,6a,6b,7,8,9,9a,10-decahydro-10dH-6-oxa-4-azacyclopropa[6,7]cyclohepta[1,2,3,4-mno]aceanthrylen-10d-ol skeleton with an ethenyl substituent at position 7 and an isocyano group at position 6b (the 5aS,6aR,6bR,7R,9aR,10dR stereoisomer). An antimicrobial agent isolated from the cyanobacterium strain Fischerella. It has a role as an antibacterial agent, an antifungal agent and a bacterial metabolite. It is an isocyanide, an epoxide, an organic heterohexacyclic compound, a tertiary alcohol and an ambiguine.
IUPAC name: (1R,4R,5R,6R,8S,19R)-4-ethenyl-5-isocyano-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-19-ol
SMILES: [C-]#[N+][C@]12[C@H]3O[C@H]3C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](CC[C@]2(C)C=C)C5(C)C
SELFIES: [C-1][#N+1][C@][C@H1][O][C@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C@][Ring1][P][Branch1][C][O][C@H1][Branch1][N][C][C][C@][Ring2][Ring1][=Branch1][Branch1][C][C][C][=C][C][Ring1][=N][Branch1][C][C][C]
InChI: InChI=1S/C26H30N2O2/c1-8-24(6)13-12-16-22(2,3)14-10-9-11-15-17(14)18-19(28-15)23(4,5)20-21(30-20)26(24,27-7)25(16,18)29/h8-11,16,20-21,28-29H,1,12-13H2,2-6H3/t16-,20-,21+,24+,25-,26+/m1/s1
Topological polar surface area: 52.9
XLogP: 4.4
The molecule is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 4-pentylcinnamoyl group. It is a transient receptor potential (TRP) channel blocker and phospholipase A2 (PLA2) inhibitor. It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor and a TRP channel blocker. It is an amidobenzoic acid, a member of cinnamamides and a secondary carboxamide.
IUPAC name: 2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
SMILES: CCCCCc1ccc(/C=C/C(O)=Nc2ccccc2C(=O)O)cc1
SELFIES: [C][C][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+
Topological polar surface area: 66.4
XLogP: 6.4
The molecule is a cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aR,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It has a role as a plant metabolite. It is a cyclopentapyran and an iridoid monoterpenoid.
IUPAC name: (4aR,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
SMILES: CC1=COC(=O)[C@H]2[C@@H](C)CC[C@@H]12
SELFIES: [C][C][=C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][O][Ring1][=Branch1]
InChI: InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m0/s1
Topological polar surface area: 26.3
XLogP: 1.9
The molecule is a steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxyestrone 2-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]oxy]oxane-2-carboxylate
SMILES: C[C@]12CC[C@@H]3c4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c([O-])cc4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][Branch2][Ring1][Branch2][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][=C][Branch1][C][O-1][C][=C][Ring2][Ring1][Ring2][C][C][C@H1][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C][C][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1
Topological polar surface area: 157.0
XLogP: 1.9
The molecule is an N-acyl-gamma-aminobutyric acid resulting from the monoacetylation of the nitrogen of GABA. It has a role as a metabolite. It is a N-acyl-gamma-aminobutyric acid and a member of acetamides. It is a conjugate acid of a 4-acetamidobutanoate.
IUPAC name: 4-acetamidobutanoic acid
SMILES: CC(O)=NCCCC(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
Topological polar surface area: 66.4
XLogP: -0.6
The molecule is the monocarboxylic acid anion that is the conjugate base of wogonin 7-O-beta-D-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a wogonin 7-O-beta-D-glucuronide.
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylate
SMILES: COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc([O-])c2c(=O)cc(-c3ccccc3)oc12
SELFIES: [C][O][C][=C][Branch2][Ring1][Branch2][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][C][=C][Branch1][C][O-1][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][#C][=Ring1][=N]
InChI: InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-1/t15-,16-,17+,20-,22+/m0/s1
Topological polar surface area: 175.0
XLogP: 2.1
The molecule is an organic phosphorothioate anion that is the conjugate base of cysteamine S-phosphate, obtained by deprotonation of the two free thiophosohate OH groups and protonation of the amino group. It is a conjugate base of a cysteamine S-phosphate.
IUPAC name: 2-phosphonatosulfanylethylazanium
SMILES: NCCSP(=O)([O-])O
SELFIES: [N][C][C][S][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1
Topological polar surface area: 116.0
XLogP: -4.5
The molecule is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholan-24-oic acid. It derives from a 3-oxo-5beta-cholanic acid. It is a conjugate acid of a 3-oxocholan-24-oyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanethioate
SMILES: C[C@H](CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 406.0
XLogP: 0.4
The molecule is a disaccharide derivative that consists of hydroxytyrosol in which the alcoholic hydroxy group is glycosylated with a 3-O-beta-D-glucopyranosyl-D-glucopyranosyl residue. Isolated from Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of catechols and a disaccharide derivative. It derives from a hydroxytyrosol.
IUPAC name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-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](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C20H30O13/c21-6-11-13(25)15(27)16(28)20(32-11)33-18-14(26)12(7-22)31-19(17(18)29)30-4-3-8-1-2-9(23)10(24)5-8/h1-2,5,11-29H,3-4,6-7H2/t11-,12-,13-,14-,15+,16-,17-,18+,19-,20+/m1/s1
Topological polar surface area: 219.0
XLogP: -2.4
The molecule is an icosanoid anion that is the conjugate base of (6E,8Z,11Z)-5-oxoicosatrienoic acid (5-oxo-ETrE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6E,8Z,11Z)-5-oxoicosatrienoic acid.
IUPAC name: (6E,8Z,11Z)-5-oxoicosa-6,8,11-trienoate
SMILES: CCCCCCCC/C=C\C/C=C\C=C\C(=O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16H,2-8,11,15,17-18H2,1H3,(H,22,23)/p-1/b10-9-,13-12-,16-14+
Topological polar surface area: 57.2
XLogP: 6.5
The molecule is a leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid. It has a role as a mouse metabolite. It is a leukotriene, an oxylipin, an epoxy fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene A4(1-).
IUPAC name: 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][O][C@H1][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
Topological polar surface area: 49.8
XLogP: 5.3
The molecule is a branched heptasaccharide derivative consisting of the tetrasaccharide derivative beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminyl residues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl residue attached at the 4-position. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and a heptasaccharide derivative.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](N=C(C)O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)[C@@H]4O)O[C@H](CO)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][=Branch2][=N][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][#Branch1][=Branch1][O][C@@H1][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring2][Ring1][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][Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=N][O]
InChI: InChI=1S/C46H78N2O34/c1-10-21(56)27(62)31(66)43(70-10)78-35-18(9-53)76-42(80-37-24(59)15(6-50)74-45(33(37)68)77-34-17(8-52)72-40(69)30(65)29(34)64)20(48-13(4)55)36(35)79-46-39(82-44-32(67)28(63)22(57)11(2)71-44)38(25(60)16(7-51)75-46)81-41-19(47-12(3)54)26(61)23(58)14(5-49)73-41/h10-11,14-46,49-53,56-69H,5-9H2,1-4H3,(H,47,54)(H,48,55)/t10-,11-,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?,41+,42-,43-,44-,45-,46-/m0/s1
Topological polar surface area: 563.0
XLogP: -12.3
The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and a hexadecanoic acid. It is a conjugate acid of a N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
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][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C57H108NO9P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(60)64-52-54(67-57(61)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)53-66-68(62,63)65-51-50-58-55(59)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h25-28,54H,4-24,29-53H2,1-3H3,(H,58,59)(H,62,63)/b27-25-,28-26-/t54-/m1/s1
Topological polar surface area: 138.0
XLogP: 20.4
The molecule is a dipeptide composed of L-leucine and L-cysteine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-cysteine.
IUPAC name: (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@@H](CS)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H18N2O3S/c1-5(2)3-6(10)8(12)11-7(4-15)9(13)14/h5-7,15H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
Topological polar surface area: 93.4
XLogP: -3.1
The molecule is a cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 8. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a triol.
IUPAC name: (4S,5E,7R,9E,11S,13R)-4,7,11-trihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,9-trien-15-one
SMILES: CC(C)[C@]1(O)/C=C/[C@](C)(O)C/C=C/[C@@](C)(O)C[C@@H]2C=C(CC1)C(=O)O2
SELFIES: [C][C][Branch1][C][C][C@][Branch1][C][O][/C][=C][/C@][Branch1][C][C][Branch1][C][O][C][/C][=C][/C@@][Branch1][C][C][Branch1][C][O][C][C@@H1][C][=C][Branch1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C20H30O5/c1-14(2)20(24)9-6-15-12-16(25-17(15)21)13-19(4,23)8-5-7-18(3,22)10-11-20/h5,8,10-12,14,16,22-24H,6-7,9,13H2,1-4H3/b8-5+,11-10+/t16-,18+,19+,20+/m0/s1
Topological polar surface area: 87.0
XLogP: 2.0
The molecule is a cyclodepsipeptide isolated from Jaspis splendens and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent, an apoptosis inducer, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide and a member of phenols.
IUPAC name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES: C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C1
SELFIES: [C][/C][=C][\C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][Ring2][Ring2][=C]
InChI: InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1
Topological polar surface area: 141.0
XLogP: 5.6
The molecule is an S-substituted L-cysteine where the S-substituent is specified as sulfanyl. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a 3-disulfanyl-L-alanine zwitterion.
IUPAC name: (2R)-2-amino-3-(disulfanyl)propanoic acid
SMILES: N[C@@H](CSS)C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring2][C][S][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Topological polar surface area: 89.6
XLogP: -2.6
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and prenyl groups at positions 8 and 2'. Isolated from Dendrolobium lanceolatum, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.
IUPAC name: (2S)-5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c(CC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][O][Ring2][Ring1][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C26H30O6/c1-14(2)6-8-17-16(10-11-22(31-5)25(17)30)23-13-21(29)24-20(28)12-19(27)18(26(24)32-23)9-7-15(3)4/h6-7,10-12,23,27-28,30H,8-9,13H2,1-5H3/t23-/m0/s1
Topological polar surface area: 96.2
XLogP: 6.2
The molecule is a pentacyclic triterpenoid with a rearranged oleanane skeleton isolated from the whole plants of Dysoxylum hainanense. It exhibits antibacterial activity against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a pentacyclic triterpenoid, an oxo monocarboxylic acid and a member of formamides.
IUPAC name: (1Z,3aR,5aR,5bS,7aS,10R,11aR,13aS,13bR)-1-(formamidomethylidene)-3,3,5a,5b,7a,10,13b-heptamethyl-2-oxo-4,5,6,7,8,9,11,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-10-carboxylic acid
SMILES: CC1(C)C(=O)/C(=C\N=CO)[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][/C][=Branch1][Branch1][=C][\N][=C][O][C@][Branch1][C][C][C@H1][C][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@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C@@H1][Ring2][Ring2][Ring1][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C31H45NO4/c1-26(2)22-10-11-30(6)23(31(22,7)21(24(26)34)17-32-18-33)9-8-19-20-16-28(4,25(35)36)13-12-27(20,3)14-15-29(19,30)5/h8,17-18,20,22-23H,9-16H2,1-7H3,(H,32,33)(H,35,36)/b21-17+/t20-,22-,23-,27+,28+,29+,30+,31-/m0/s1
Topological polar surface area: 83.5
XLogP: 6.8
The molecule is a monocarboxylic acid that is thromboxane B1 which is lacking four methylenes in the carboxyalkyl chain. It is a urinary metabolite of thromboxane B2. It has a role as a metabolite. It is a monocarboxylic acid, a thromboxanes B and a secondary alcohol. It derives from a thromboxane B1.
IUPAC name: 3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1CCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][Branch2][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H28O6/c1-2-3-4-5-11(17)6-8-14-12(7-9-15(19)20)13(18)10-16(21)22-14/h6,8,11-14,16-18,21H,2-5,7,9-10H2,1H3,(H,19,20)/b8-6+/t11-,12-,13-,14+,16?/m0/s1
Topological polar surface area: 107.0
XLogP: 1.2
The molecule is a parenteral third-generation cephalosporin, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position. It has a role as an antibacterial drug. It is a conjugate acid of a ceftizoxime(1-).
IUPAC name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(=N)[nH]1
SELFIES: [C][O][/N][=C][Branch2][Ring1][N][\C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][S][C@H1][Ring1][N][Ring1][=Branch2][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1]
InChI: InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1
Topological polar surface area: 201.0
XLogP: 0.0
The molecule is a branched-chain fatty acid that is 4-methylpentanoic acid carrying an oxo substituent at C-3. It is a branched-chain fatty acid and a 3-oxo fatty acid. It derives from a valeric acid. It is a conjugate acid of a 4-methyl-3-oxopentanoate.
IUPAC name: 4-methyl-3-oxopentanoic acid
SMILES: CC(C)C(=O)CC(=O)O
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)
Topological polar surface area: 54.4
XLogP: 0.7
The molecule is a member of the class of naphthalenes that is propionic acid in which one of the alpha-hydrogens is replaced by a 4-cyclohexyl-1-naphthyl group. It is a monocarboxylic acid and a member of naphthalenes. It derives from a propionic acid.
IUPAC name: 2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
SMILES: CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)
Topological polar surface area: 37.3
XLogP: 5.7
The molecule is an organosulfinate oxoanion resulting from the deprotonation of the sulfinic acid group of hypotaurine. It is a conjugate base of a hypotaurine and a hypotaurine zwitterion.
IUPAC name: 2-aminoethanesulfinate
SMILES: NCCS(=O)[O-]
SELFIES: [N][C][C][S][=Branch1][C][=O][O-1]
InChI: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/p-1
Topological polar surface area: 85.4
XLogP: -2.1