introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional hydroxy group at the 15beta-position. It is a 3beta-hydroxy steroid and a 15beta-hydroxy steroid.
IUPAC name: (3S,5S,9R,10S,13R,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
SMILES: CC(C)CCC[C@@H](C)[C@H]1C[C@@H](O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C@@H1][Branch1][C][O][C][=C][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-24,28-29H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,24-,26+,27-/m1/s1
Topological polar surface area: 40.5
XLogP: 6.7
The molecule is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7. It has a role as an antimutagen, an antioxidant and a metabolite. It is a trihydroxyflavanone and a secondary alpha-hydroxy ketone.
IUPAC name: (2R,3R)-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2O[C@H](c2ccccc2)[C@H]1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1
Topological polar surface area: 87.0
XLogP: 2.2
The molecule is a member of the class of hopanoids that is bacteriohopane-30,31,32,33,34-pentol carrying additional methyl and amino substituents at positions 3 and 35 respectively. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a pentol.
IUPAC name: (2S,3S,4R,5R,6R,7S)-7-[(3S,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-aminooctane-2,3,4,5,6-pentol
SMILES: C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][N][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C36H65NO5/c1-20-11-15-34(6)25(32(20,3)4)14-18-36(8)27(34)10-9-26-33(5)16-12-22(23(33)13-17-35(26,36)7)21(2)28(39)30(41)31(42)29(40)24(38)19-37/h20-31,38-42H,9-19,37H2,1-8H3/t20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,30+,31-,33-,34-,35+,36+/m0/s1
Topological polar surface area: 127.0
XLogP: 7.2
The molecule is a docosanoid that is (8E,10Z,14E,16Z,18E)-docosapentaenoic acid carrying three hydroxy substituents at positions 7, 13 and 20. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin T1(1-).
IUPAC name: (8E,10Z,14E,16Z,18E)-7,13,20-trihydroxydocosa-8,10,14,16,18-pentaenoic acid
SMILES: CCC(O)/C=C/C=C\C=C\C(O)C/C=C\C=C\C(O)CCCCCC(=O)O
SELFIES: [C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][Branch1][C][O][C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O5/c1-2-19(23)13-7-3-4-8-14-20(24)15-9-5-10-16-21(25)17-11-6-12-18-22(26)27/h3-5,7-10,13-14,16,19-21,23-25H,2,6,11-12,15,17-18H2,1H3,(H,26,27)/b4-3-,9-5-,13-7+,14-8+,16-10+
Topological polar surface area: 98.0
XLogP: 3.3
The molecule is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols.
IUPAC name: (6R,7S,8S)-8-[4-[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
SMILES: COc1cc([C@H](O)[C@@H](C)Oc2ccc([C@H]3c4cc(O)c(OC)cc4C[C@@H](C)[C@@H]3C)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][P][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C@H1][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][C@@H1][Branch1][C][C][C@@H1][Ring1][=C][C][C][=C][Ring2][Ring1][Branch1][O][C][=C][C][=C][Ring2][Ring2][C][O]
InChI: InChI=1S/C30H36O7/c1-16-11-21-14-27(35-5)24(32)15-22(21)29(17(16)2)19-8-10-25(28(12-19)36-6)37-18(3)30(33)20-7-9-23(31)26(13-20)34-4/h7-10,12-18,29-33H,11H2,1-6H3/t16-,17+,18-,29+,30-/m1/s1
Topological polar surface area: 97.6
XLogP: 5.7
The molecule is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and an enoate ester. It derives from a tiglic acid and an isobutyric acid.
IUPAC name: [(1S,2S,5R,6R,9R,12S,13S,14S,15R,17R,18S)-6-(furan-3-yl)-9,13,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-12-(2-methylpropanoyloxy)-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@H]1[C@]2(C)C[C@@]3(O)[C@](C)([C@H]4CC[C@]5(C)C(=C4[C@H](OC(=O)C(C)C)[C@@]13O)[C@@H](O)C(=O)O[C@H]5c1ccoc1)[C@H]2CC(=O)OC
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@][Branch1][C][C][C][C@@][Branch1][C][O][C@][Branch1][C][C][Branch2][Branch1][Branch2][C@H1][C][C][C@][Branch1][C][C][C][=Branch2][Ring1][=Branch2][=C][Ring1][#Branch1][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][Ring2][Ring1][Ring1][C][C][=C][O][C][=Ring1][Branch1][C@H1][Ring2][Ring2][Ring1][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C36H46O12/c1-9-18(4)29(40)48-31-33(6)16-35(42)34(7,21(33)14-22(37)44-8)20-10-12-32(5)24(23(20)27(36(31,35)43)47-28(39)17(2)3)25(38)30(41)46-26(32)19-11-13-45-15-19/h9,11,13,15,17,20-21,25-27,31,38,42-43H,10,12,14,16H2,1-8H3/b18-9+/t20-,21-,25+,26-,27-,31-,32+,33+,34+,35+,36+/m0/s1
Topological polar surface area: 179.0
XLogP: 2.5
The molecule is a disaccharide that is D-mannitol in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. It is an O-acyl carbohydrate and an alpha-L-fucoside. It derives from a D-mannitol.
IUPAC name: (2R,3R,4R,5R)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,5,6-pentol
SMILES: C[C@@H]1O[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H24O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h4-20H,2-3H2,1H3/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1
Topological polar surface area: 180.0
XLogP: -4.7
The molecule is an N-acylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-difluorobenzoyl group, while a hycrogen attached to the other nitorgen is replaced by a 3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl group. It is a benzoylurea insecticide, an organofluorine insecticide, an organochlorine insecticide, a dichlorobenzene, a N-acylurea and an aromatic ether.
IUPAC name: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
SMILES: OC(=Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1)N=C(O)c1c(F)cccc1F
SELFIES: [O][C][=Branch2][Ring1][#C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][=C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][#C][N][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F]
InChI: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
Topological polar surface area: 67.4
XLogP: 5.7
The molecule is an amide formed between ampicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an ampicilloyl group. It derives from an ampicillin.
IUPAC name: (2R,4S)-2-[(1R)-1-[[(2R)-2-amino-2-phenylacetyl]amino]-2-(butylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CCCCN=C(O)[C@@H](N=C(O)[C@H](N)c1ccccc1)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
SELFIES: [C][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][S][Ring1][#Branch2]
InChI: InChI=1S/C20H30N4O4S/c1-4-5-11-22-17(26)14(18-24-15(19(27)28)20(2,3)29-18)23-16(25)13(21)12-9-7-6-8-10-12/h6-10,13-15,18,24H,4-5,11,21H2,1-3H3,(H,22,26)(H,23,25)(H,27,28)/t13-,14-,15+,18-/m1/s1
Topological polar surface area: 159.0
XLogP: -0.9
The molecule is an organophosphate oxoanion resulting from deprotonation of the two phosphate OH groups of 12-aminolauroyl tripalmitoyl cardiolipin. It is a conjugate base of a 12-aminolauroyl tripalmitoyl cardiolipin.
IUPAC name: [(2S)-3-[[(2R)-3-(12-aminododecanoyloxy)-2-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][=Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][N][O][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]
InChI: InChI=1S/C69H135NO17P2/c1-4-7-10-13-16-19-22-25-28-32-37-42-47-52-66(72)80-59-64(86-68(74)54-49-44-39-33-29-26-23-20-17-14-11-8-5-2)61-84-88(76,77)82-57-63(71)58-83-89(78,79)85-62-65(60-81-67(73)53-48-43-38-35-31-36-41-46-51-56-70)87-69(75)55-50-45-40-34-30-27-24-21-18-15-12-9-6-3/h63-65,71H,4-62,70H2,1-3H3,(H,76,77)(H,78,79)/p-2/t63-,64+,65+/m0/s1
Topological polar surface area: 269.0
XLogP: 21.9
The molecule is a bisbenzylisoquinoline alkaloid from tubers of Stephania; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation. It is a member of isoquinolines and a bisbenzylisoquinoline alkaloid.
IUPAC name: (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene
SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=Branch2][Ring1][=C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][C][C][C@@H1][Ring1][O][C][Ring2][Ring1][P][O][C][O][Ring2][Ring1][Branch1][C][C][N][Ring2][Ring1][N][C]
InChI: InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1
Topological polar surface area: 61.9
XLogP: 6.5
The molecule is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-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]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[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][O][S][O][C@@H1][O][C@H1][Branch2][Branch2][Branch1][C][O][C@H1][O][C@H1][Branch2][Ring2][=Branch2][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][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][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][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][Branch1][=Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][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][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][#Branch1][#Branch1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Branch2][C][O]
InChI: InChI=1S/C56H95NO46/c1-11(65)57-21-30(74)42(18(8-64)89-48(21)86)98-53-41(85)44(100-56-47(36(80)27(71)17(7-63)95-56)103-52-39(83)33(77)24(68)14(4-60)92-52)29(73)20(97-53)9-87-49-40(84)43(99-55-46(35(79)26(70)16(6-62)94-55)102-51-38(82)32(76)23(67)13(3-59)91-51)28(72)19(96-49)10-88-54-45(34(78)25(69)15(5-61)93-54)101-50-37(81)31(75)22(66)12(2-58)90-50/h12-56,58-64,66-86H,2-10H2,1H3,(H,57,65)/t12-,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+,41+,42-,43+,44+,45+,46+,47+,48-,49+,50-,51-,52-,53+,54+,55-,56-/m1/s1
Topological polar surface area: 752.0
XLogP: -17.0
The molecule is a long-chain alkane consisting of an unbranched chain of 44 carbon atoms. It has a role as a human metabolite.
IUPAC name: tetratetracontane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3
Topological polar surface area: 0.0
XLogP: 23.4
The molecule is a non-proteinogenic amino acid derivative that is butanamide in which the pro-S hydrogen at position 2 is replaced by a (4R)-2-oxo-4-propylpyrrolidin-1-yl. Used for treatment of partial onset seizures related to epilepsy. It has a role as an anticonvulsant. It is a gamma-lactam and a non-proteinogenic amino acid derivative. It derives from a L-alpha-aminobutyric acid.
IUPAC name: (2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanamide
SMILES: CCC[C@@H]1CC(=O)N([C@@H](CC)C(=N)O)C1
SELFIES: [C][C][C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=N][O][C][Ring1][N]
InChI: InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1
Topological polar surface area: 63.4
XLogP: 1.0
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of {2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxy)acetic acid with the amino group of methylamine. It is a monocarboxylic acid amide and an aromatic ether.
IUPAC name: 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide
SMILES: CN=C(O)C(OC)c1ccccc1COc1cc(C)ccc1C
SELFIES: [C][N][=C][Branch1][C][O][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C19H23NO3/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)
Topological polar surface area: 47.6
XLogP: 3.3
The molecule is an organic sodium salt that is a monosodium salt of holothurin A3 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A3(1-).
IUPAC name: sodium;[(3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,5R,6R,10S,13S,16S,18R)-5,10-dihydroxy-6-(4-hydroxy-4-methylpentanoyl)-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]-4-hydroxyoxan-3-yl] sulfate
SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7=C[C@H](O)C89C(=O)O[C@@](C)(C(=O)CCC(C)(C)O)[C@@]8(O)CC[C@@]9(C)[C@@H]7CC[C@H]6C5(C)C)OC[C@@H](OS(=O)(=O)[O-])[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O.[Na+]
SELFIES: [C][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][N][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][#Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][Ring1][O][C@H1][C@H1][Branch2][=Branch1][#Branch2][O][C@H1][C][C][C@][Branch1][C][C][C][=C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][O][C@@][Ring1][#C][Branch1][C][O][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch2][C][C][C@H1][Ring2][Ring1][=C][C][Ring2][Ring2][C][Branch1][C][C][C][O][C][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][S][O][O][C@@H1][Ring2][Branch1][#Branch2][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][=Branch1][S][O].[Na+1]
InChI: InChI=1S/C54H86O28S.Na/c1-22-39(78-45-38(65)41(33(60)26(20-56)76-45)79-44-37(64)40(72-9)32(59)25(19-55)75-44)35(62)36(63)43(74-22)80-42-34(61)27(82-83(69,70)71)21-73-46(42)77-31-13-15-50(6)24-18-30(58)54-47(66)81-52(8,29(57)12-14-48(2,3)67)53(54,68)17-16-51(54,7)23(24)10-11-28(50)49(31,4)5;/h18,22-23,25-28,30-46,55-56,58-65,67-68H,10-17,19-21H2,1-9H3,(H,69,70,71);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54?;/m1./s1
Topological polar surface area: 444.0
The molecule is a pentacyclic triterpenoid that is the C-4 epimer of hederagenin. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxy monocarboxylic acid, a pentacyclic triterpenoid and a sapogenin. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
IUPAC name: (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][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][C@@H1][Ring2][Ring1][N][C][Ring2][Ring1][P]
InChI: InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27+,28+,29+,30-/m0/s1
Topological polar surface area: 77.8
XLogP: 6.8
The molecule is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9S,13S-12-oxophytodienoyl) and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a plant metabolite. It derives from an all-cis-7,10,13-hexadecatrienoic acid and a (15Z)-12-oxophyto-10,15-dienoic acid.
IUPAC name: [(2S)-1-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@H]1C=CC(=O)[C@H]1C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@H](O)[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][C@H1][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C@H1][C][=C][C][=Branch1][C][=O][C@H1][Ring1][=Branch1][C][/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]
InChI: InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-18-23-27-39(47)53-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)31-51-38(46)26-22-19-16-17-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34+,35-,37+,40-,41-,42+,43+/m0/s1
Topological polar surface area: 169.0
XLogP: 7.7
The molecule is an oxime O-ether that is isovaleric acid in which both of the methylene hydrogens at position 2 have been replaced by a methoxyimino group. It is an oxime O-ether and a monocarboxylic acid. It derives from an isovaleric acid.
IUPAC name: (2E)-2-methoxyimino-3-methylbutanoic acid
SMILES: CO/N=C(/C(=O)O)C(C)C
SELFIES: [C][O][/N][=C][Branch1][=Branch1][/C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C6H11NO3/c1-4(2)5(6(8)9)7-10-3/h4H,1-3H3,(H,8,9)/b7-5+
Topological polar surface area: 58.9
XLogP: 1.3
The molecule is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and carboxymethyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has a role as a bacterial metabolite and an antineoplastic agent. It is an anthraquinone, a delta-lactone, a primary carboxamide, an organic heterotetracyclic compound and a member of phenols.
IUPAC name: 2-(10,12-dihydroxy-3,6,11-trioxo-1,4-dihydronaphtho[2,3-g]isochromen-1-yl)acetamide
SMILES: N=C(O)CC1OC(=O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cccc1C3=O
SELFIES: [N][=C][Branch1][C][O][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][#C][=O]
InChI: InChI=1S/C19H13NO7/c20-12(22)6-11-14-7(5-13(23)27-11)4-9-16(18(14)25)19(26)15-8(17(9)24)2-1-3-10(15)21/h1-4,11,21,25H,5-6H2,(H2,20,22)
Topological polar surface area: 144.0
XLogP: 1.0