introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a 2-methylbut-3-en-2yl group at position 8 and a 2,4-dihydroxyphenyl group at position 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of coumarins, a member of resorcinols and an aromatic ether. It derives from a coumarin.
IUPAC name: 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)chromen-2-one
SMILES: C=CC(C)(C)c1c(O)cc(OC)c2cc(-c3ccc(O)cc3O)c(=O)oc12
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Branch1][Ring1][O][C][C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][O][C][Ring2][Ring1][=Branch1][=Ring1][#C]
InChI: InChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3
Topological polar surface area: 96.2
XLogP: 4.4
The molecule is an amidobenzoic acid comprising benzoic acid having a benzamido group at the 2-position. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoylanthranilate.
IUPAC name: 2-benzamidobenzoic acid
SMILES: O=C(O)c1ccccc1N=C(O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)
Topological polar surface area: 66.4
XLogP: 3.5
The molecule is an N-acylserotonin obtained by formal condensation of the carboxy group of stearic acid with the primary amino group of serotonin. It has been found in the jejunum and ileum of pigs and mice. It derives from an octadecanoic acid.
IUPAC name: N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32)
Topological polar surface area: 65.099
XLogP: 8.9
The molecule is an amino trisaccharide comprising two alpha-sialyl residues joined by a (2->8)-linkage and attached in turn by a (2->8)-linkage to a third sialyl residue of unspecified anomeric configuration.
IUPAC name: (4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@H](CO)[C@@H](O)[C@@H]3OC(O)(C(=O)O)C[C@H](O)[C@H]3N=C(C)O)(C(=O)O)C[C@H](O)[C@H]2N=C(C)O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][=Branch1][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring2][=Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch1][Branch2][O]
InChI: InChI=1S/C33H53N3O25/c1-10(40)34-19-13(43)4-31(56,28(50)51)59-26(19)23(48)17(8-38)57-33(30(54)55)6-15(45)21(36-12(3)42)27(61-33)24(49)18(9-39)58-32(29(52)53)5-14(44)20(35-11(2)41)25(60-32)22(47)16(46)7-37/h13-27,37-39,43-49,56H,4-9H2,1-3H3,(H,34,40)(H,35,41)(H,36,42)(H,50,51)(H,52,53)(H,54,55)/t13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,31?,32+,33+/m0/s1
Topological polar surface area: 468.0
XLogP: -8.4
The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by an oxo substituent at position 3 and a beta-hydroxy group at position 21. Isolated from the root barks of Hippocratea excelsa, it exhibits antigiardial activity. It has a role as a metabolite and an antiprotozoal drug. It is a pentacyclic triterpenoid, a secondary alcohol and a cyclic ketone. It derives from a hydride of an oleanane.
IUPAC name: (4aR,6aR,6bS,8aS,10S,12aR,14aR,14bR)-10-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
SMILES: CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O
SELFIES: [C][C][Branch1][C][C][C][C@H1][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][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@@][Ring2][Ring1][Branch2][Branch1][C][C][C][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-22,24,32H,10-18H2,1-8H3/t20-,21-,22+,24-,27-,28-,29+,30+/m0/s1
Topological polar surface area: 37.3
XLogP: 7.3
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxy-4-methylpentanoic acid. It is a hydroxy fatty acyl-CoA, a short-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It derives from a (R)-2-hydroxy-4-methylpentanoic acid. It is a conjugate acid of a (R)-2-hydroxy-4-methylpentanoyl-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] (2R)-2-hydroxy-4-methylpentanethioate
SMILES: CC(C)C[C@@H](O)C(=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
SELFIES: [C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][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]
InChI: InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 409.0
XLogP: -4.6
The molecule is an alkaloid isolated from the club moss Lycopodium japonicum and has been shown to exhibit acetylcholinesterase inhibitory and anti-HIV-1 activity. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an anti-HIV-1 agent. It is an alkaloid, a lactone, a cyclic ketone, a bridged compound and an organic heterotetracyclic compound.
IUPAC name: (1R,2S,6S,16R)-16-methyl-5-oxa-7-azatetracyclo[5.4.3.32,6.01,6]heptadecane-4,11-dione
SMILES: C[C@@H]1C[C@H]2CC(=O)O[C@]3(C1)N1CCCC(=O)[C@]23CCC1
SELFIES: [C][C@@H1][C][C@H1][C][C][=Branch1][C][=O][O][C@][Branch1][Ring2][C][Ring1][=Branch2][N][C][C][C][C][=Branch1][C][=O][C@][Ring1][=C][Ring1][=Branch2][C][C][C][Ring1][#Branch2]
InChI: InChI=1S/C16H23NO3/c1-11-8-12-9-14(19)20-16(10-11)15(12)5-3-7-17(16)6-2-4-13(15)18/h11-12H,2-10H2,1H3/t11-,12+,15+,16+/m1/s1
Topological polar surface area: 46.6
XLogP: 1.7
The molecule is a imidazolidine-2,4-dione that consists of hydantoin bearing phenyl and 4-hydroxyphenyl substituents at position 5. It has a role as a metabolite. It is an imidazolidine-2,4-dione and a member of phenols. It derives from a hydantoin.
IUPAC name: 5-(4-hydroxyphenyl)-5-phenylimidazolidine-2,4-dione
SMILES: OC1=NC(c2ccccc2)(c2ccc(O)cc2)C(O)=N1
SELFIES: [O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)
Topological polar surface area: 78.4
XLogP: 2.1
The molecule is a ergosteryl ester obtained by formal condensation of the 3-hydroxy group of ergosterol with the carboxy group of hexadecanoic (palmitic) acid. A natural product found in Chaetomium globosum and Chaetomium longirostre. It has a role as a metabolite.
IUPAC name: [(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch2][=C][C][=C][C@@H1][C][C][C@H1][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][C][C@@][Ring1][=C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][Ring2][Ring1][Branch2][C][Ring2][Ring1][N]
InChI: InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3/b23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1
Topological polar surface area: 26.3
XLogP: 15.3
The molecule is an iminium ion that forms the cationic portion of the histological dye 'ethyl green'. It is an iminium ion and a quaternary ammonium ion.
IUPAC name: [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium
SMILES: CC[N+](C)(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
SELFIES: [C][C][N+1][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C27H35N3/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5/h9-20H,8H2,1-7H3/q+2
Topological polar surface area: 6.2
XLogP: 5.1
The molecule is an optically active form of malic acid having (S)-configuration. It is a conjugate acid of a (S)-malate(2-). It is an enantiomer of a (R)-malic acid.
IUPAC name: (2S)-2-hydroxybutanedioic acid
SMILES: O=C(O)C[C@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
Topological polar surface area: 94.8
XLogP: -1.3
The molecule is an amino disaccharide consisting of beta-D-glucose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It is an amino sugar, an amino disaccharide, a glucosamine oligosaccharide and a member of acetamides.
IUPAC name: N-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][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][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/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: -4.7
The molecule is a D-alpha-amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of D-alloisoleucine; major species at pH 7.3. It is an enantiomer of a L-alloisoleucine zwitterion. It is a tautomer of a D-alloisoleucine.
IUPAC name: (2R,3S)-2-azaniumyl-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]
InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
Topological polar surface area: 67.8
XLogP: -1.1
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of heptadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a heptadecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-heptadecanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCC(=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-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-4/t27-,31-,32-,33+,37-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.9
The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have R-configuration. It is an enantiomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
IUPAC name: (5R,6R)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILES: N[C@@H]1C(C(=O)O)=CC=C[C@H]1O
SELFIES: [N][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1
Topological polar surface area: 83.6
XLogP: -2.8
The molecule is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, methoxy, and but-2-en-2-yl groups, respectively in which the butenyl substituent has E configuration. A fungal metabolite that has been induced in the rice blast fungus Pyricularia oryzae by overexpression of a polyketide synthase gene (NEC1) and an O-methyltransferase gene (NEC2). It has a role as a fungal metabolite. It derives from a desmethylnectriapyrone.
IUPAC name: 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
SMILES: C/C=C(\C)c1cc(OC)c(C)c(=O)o1
SELFIES: [C][/C][=C][Branch1][C][\C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][Ring1][#Branch2]
InChI: InChI=1S/C11H14O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h5-6H,1-4H3/b7-5+
Topological polar surface area: 35.5
XLogP: 2.5
The molecule is a furanocoumarin that is 2,3-dihydro-7H-furo[2,3-f]chromen-7-one substituted by a hydroxy group at position 4, a 2-hydroxypropan-2-yl group at position 2, a 2-methylpropanoyl group at position 5 and a phenyl group at position 9. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.
IUPAC name: 4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
SMILES: CC(C)C(=O)c1c(O)c2c(c3c(-c4ccccc4)cc(=O)oc13)OC(C(C)(C)O)C2
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][=Branch2][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=Ring1][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C24H24O6/c1-12(2)20(26)19-21(27)15-10-16(24(3,4)28)29-22(15)18-14(11-17(25)30-23(18)19)13-8-6-5-7-9-13/h5-9,11-12,16,27-28H,10H2,1-4H3
Topological polar surface area: 93.1
XLogP: 4.0
The molecule is a semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6. It has a role as an antibacterial agent and an antibacterial drug. It is a semisynthetic derivative, a penicillin allergen and a penicillin. It derives from an oxacillin. It is a conjugate acid of a cloxacillin(1-).
IUPAC name: (2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
SELFIES: [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][Branch1][C][O][=N][C@@H1][C][=Branch1][C][=O][N][C@@H1][Ring1][Branch1][S][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
Topological polar surface area: 138.0
XLogP: 2.4
The molecule is a dihydroxypyridine that is pyridine substituted by hydroxy groups at positions 2 and 5. It has a role as a mouse metabolite.
IUPAC name: 5-hydroxy-1H-pyridin-2-one
SMILES: Oc1ccc(O)nc1
SELFIES: [O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1]
InChI: InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)
Topological polar surface area: 49.3
XLogP: -0.4
The molecule is a linear amino hexasaccharide made up from alternating galactose and glucosamine units linked by alternating beta-(1->4)- an d beta-(1->3)-linkages. It is an amino hexasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-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]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[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](N=C(C)O)C(O)O[C@@H]5CO)[C@@H]4O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][=C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][=Branch1][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][C@@H1][Ring2][Ring1][Branch2][O][O][C@@H1][Ring2][Ring2][Branch1][C][O][C@@H1][Ring2][Ring2][P][O][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][Ring2][=Branch1][#Branch1][O]
InChI: InChI=1S/C42H71N3O31/c1-10(52)43-19-25(58)32(16(7-49)66-37(19)65)73-41-30(63)35(23(56)14(5-47)68-41)75-39-21(45-12(3)54)27(60)34(18(9-51)71-39)74-42-31(64)36(24(57)15(6-48)69-42)76-38-20(44-11(2)53)26(59)33(17(8-50)70-38)72-40-29(62)28(61)22(55)13(4-46)67-40/h13-42,46-51,55-65H,4-9H2,1-3H3,(H,43,52)(H,44,53)(H,45,54)/t13-,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+/m1/s1
Topological polar surface area: 533.0
XLogP: -12.2
The molecule is an aza-steroid that is 17-oxoestra-1,3,5(10)-triene-3-carboxylic acid in which the carbon at position 4 in the A-ring has been replaced by a nitrogen. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It has a role as a bacterial metabolite. It is an aza-steroid, a steroid acid and a 17-oxo steroid. It is a conjugate acid of a pyridinestrone-3-carboxylate.
IUPAC name: (3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-3,3a,3b,4,5,9b,10,11-octahydro-2H-indeno[5,4-f]quinoline-7-carboxylic acid
SMILES: C[C@]12CC[C@@H]3c4ccc(C(=O)O)nc4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring1][=Branch2][C][C][C@H1][Ring1][=N][C@@H1][Ring1][P][C][C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C18H21NO3/c1-18-9-8-10-11(13(18)4-7-16(18)20)2-5-14-12(10)3-6-15(19-14)17(21)22/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,21,22)/t10-,11+,13-,18-/m0/s1
Topological polar surface area: 67.3
XLogP: 2.6
The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a methyl and 2-oxoundecyl groups, respectively. It has a role as an Aspergillus metabolite. It is a dihydroxybenzaldehyde and a ketone.
IUPAC name: 2,4-dihydroxy-3-methyl-6-(2-oxoundecyl)benzaldehyde
SMILES: CCCCCCCCCC(=O)Cc1cc(O)c(C)c(O)c1C=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=O]
InChI: InChI=1S/C19H28O4/c1-3-4-5-6-7-8-9-10-16(21)11-15-12-18(22)14(2)19(23)17(15)13-20/h12-13,22-23H,3-11H2,1-2H3
Topological polar surface area: 74.6
XLogP: 5.3
The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3' and a prenyl group at position 5'. Isolated from Epimedium sagittatum, it exhibits inhibitory activity against platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a trihydroxyflavone and a secondary alcohol.
IUPAC name: 5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]chromen-4-one
SMILES: C=C(C)C(O)Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(CC=C(C)C)c1O
SELFIES: [C][=C][Branch1][C][C][C][Branch1][C][O][C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][Ring1][=N][=C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C25H26O6/c1-13(2)5-6-15-7-16(8-17(25(15)30)9-19(27)14(3)4)22-12-21(29)24-20(28)10-18(26)11-23(24)31-22/h5,7-8,10-12,19,26-28,30H,3,6,9H2,1-2,4H3
Topological polar surface area: 107.0
XLogP: 4.5
The molecule is an N-acylglycine in which the acyl group is specified as (9Z,12Z,15Z)-octadecatrienoyl (linolenoyl). It is a N-acylglycine and a fatty amide. It derives from an alpha-linolenic acid. It is a conjugate acid of a N-(9Z,12Z,15Z)-octadecatrienoylglycinate.
IUPAC name: 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(O)=NCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b4-3-,7-6-,10-9-
Topological polar surface area: 66.4
XLogP: 5.2