introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by acetyloxy groups at positions 5 and 7, a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone, an acetate ester and a secondary alcohol.
IUPAC name: [(3aS,5R,5aS,6S,8S,8aR,9S,9aS)-8-acetyloxy-9-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
SMILES: C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](O)[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring1][=N][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(22)19(5)14(25-11(4)21)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1
Topological polar surface area: 99.1
XLogP: 1.9
The molecule is an aza-steroid that is a synthetic drug for the treatment of benign prostatic hyperplasia. It has a role as an androgen antagonist, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a 3-oxo steroid and a delta-lactam. It derives from a hydride of a 5alpha-androstane.
IUPAC name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILES: CC(C)(C)N=C(O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N=C(O)C=C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][=C][Branch1][C][O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][N][=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/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
Topological polar surface area: 58.2
XLogP: 3.0
The molecule is the conjugate base of (R)-indole-3-lactic acid. It derives from a propionate. It is a conjugate base of a (R)-indole-3-lactic acid.
IUPAC name: (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoate
SMILES: O=C([O-])[C@H](O)Cc1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1/t10-/m1/s1
Topological polar surface area: 76.2
XLogP: 2.1
The molecule is an aldoxime isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent, an immunosuppressive agent and a siderophore. It is a hydroxamic acid, a primary amino compound and an aliphatic aldoxime.
IUPAC name: N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-[[(5E)-5-hydroxyiminopentyl]amino]-4-oxobutanoyl]amino]pentyl]butanediamide
SMILES: NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCC/C=N/O
SELFIES: [N][C][C][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=N][C][C][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=N][C][C][C][C][/C][=N][/O]
InChI: InChI=1S/C23H44N6O7/c24-14-4-1-8-18-28(35)22(32)12-11-21(31)26-16-6-3-9-19-29(36)23(33)13-10-20(30)25-15-5-2-7-17-27-34/h17,34-36H,1-16,18-19,24H2,(H,25,30)(H,26,31)/b27-17+
Topological polar surface area: 198.0
XLogP: -1.8
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 20-hydroxyicosanoic acid (20-hydroxyarachidic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 20-hydroxyicosanoic acid. It is a conjugate acid of an oscr#36(1-).
IUPAC name: 20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyicosanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][#Branch2][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C26H50O6/c1-22-23(27)21-24(28)26(32-22)31-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-25(29)30/h22-24,26-28H,2-21H2,1H3,(H,29,30)/t22-,23+,24+,26+/m0/s1
Topological polar surface area: 96.2
XLogP: 7.6
The molecule is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug metabolite. It is a member of phosphonic acids and a nucleoside analogue. It is a conjugate acid of a tenofovir(1-).
IUPAC name: [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid
SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
SELFIES: [C][C@H1][Branch2][Ring1][C][C][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1
Topological polar surface area: 136.0
XLogP: -1.6
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine.
IUPAC name: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(methylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)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][Branch1][#C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][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/C42H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40,43H,4-17,22-39H2,1-3H3,(H,46,47)/b20-18-,21-19-/t40-/m1/s1
Topological polar surface area: 128.0
XLogP: 13.3
The molecule is an aryl beta-D-glucoside that is salicyl alcohol in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a prodrug, an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is an aryl beta-D-glucoside, an aromatic primary alcohol and a member of benzyl alcohols. It derives from a salicyl alcohol.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
SMILES: OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][C][C][=C][C][=C][C][=C][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]
InChI: InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Topological polar surface area: 120.0
XLogP: -1.2
The molecule is an indole alkaloid that is tabersonine substituted by hydroxy group at position 10 and a methoxy group at position 11. Isolated from Tabernaemontana corymbosa and Hazunta modesta, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid, an alkaloid ester, a member of phenols, an aromatic ether, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine.
IUPAC name: methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(OC)c(O)cc14)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@][Branch2][Ring2][Ring1][C][=Branch1][=N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#C][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][Ring2][Ring1][C][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H26N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1
Topological polar surface area: 71.0
XLogP: 3.0
The molecule is a phosphoric acid derivative in which one of the OH groups of phosphoric acid is replaced by SeH.
SMILES: O=P(O)(O)[Se]
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][Se]
InChI: InChI=1S/H2O3PSe/c1-4(2,3)5/h(H2,1,2,3)
Topological polar surface area: 57.5
The molecule is an organic heterohexacyclic compound and an indolocarbazole. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor.
IUPAC name: 3-(23-methyl-14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile
SMILES: Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CN=C3O
SELFIES: [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch2][Ring1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][C][C][#N][C][Ring1][=N][=C][Ring1][P][Ring2][Ring1][Branch2][C][N][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
Topological polar surface area: 62.8
XLogP: 3.2
The molecule is an organic cation obtained by protonation of the secondary amino function of phenylephrine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a phenylephrine.
IUPAC name: [(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylazanium
SMILES: C[NH2+]C[C@H](O)c1cccc(O)c1
SELFIES: [C][NH2+1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1
Topological polar surface area: 57.1
XLogP: -0.3
The molecule is a benzoate ester that is methyl 4-aminobenzoate substituted by a 2,3-dihydroxy-3-methylbutyl group at position 2. It is isolated from the wood-decayed fungus Xylaria sp.BCC9653 and exhibits potent cytotoxicity against African green monkey kidney fibroblast (Vero) cells. It has a role as a metabolite. It is an aromatic amine, a primary amino compound, a benzoate ester, a tertiary alcohol, a secondary alcohol and a diol.
IUPAC name: methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate
SMILES: COC(=O)c1ccc(N)cc1CC(O)C(C)(C)O
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C13H19NO4/c1-13(2,17)11(15)7-8-6-9(14)4-5-10(8)12(16)18-3/h4-6,11,15,17H,7,14H2,1-3H3
Topological polar surface area: 92.8
XLogP: 0.7
The molecule is a uronic acid that is beta-D-glucuronic acid in which the hydroxy group at position 4 and the hydrogen at position 5 have been eliminated with the introduction of a double bond between positions 4 and 5. It is a uronic acid and an alpha,beta-unsaturated monocarboxylic acid.
IUPAC name: (2R,3R,4S)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: O=C(O)C1=C[C@H](O)[C@@H](O)[C@H](O)O1
SELFIES: [O][=C][Branch1][C][O][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][Ring1][=Branch2]
InChI: InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1
Topological polar surface area: 107.0
XLogP: -1.7
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2Z)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as a Chaetomium metabolite and an antibacterial agent. It is a member of 2-pyranones and a diol.
IUPAC name: 6-[(Z)-1-hydroxybut-2-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one
SMILES: C/C=C(/CO)c1oc(=O)cc(OC)c1CO
SELFIES: [C][/C][=C][Branch1][Ring1][/C][O][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=Ring1][=Branch2][C][O]
InChI: InChI=1S/C11H14O5/c1-3-7(5-12)11-8(6-13)9(15-2)4-10(14)16-11/h3-4,12-13H,5-6H2,1-2H3/b7-3-
Topological polar surface area: 76.0
XLogP: -0.5
The molecule is a phenolate anion resulting from the deprotonation of the hydroxy group that is para- to the aldehyde group of ascofuranol. The major species at pH 7.3. It is a conjugate base of an ascofuranol.
IUPAC name: 2-chloro-4-formyl-5-hydroxy-6-[(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienyl]-3-methylphenolate
SMILES: C/C(=C\Cc1c([O-])c(C=O)c(C)c(Cl)c1O)CC/C=C(\C)[C@@H]1C[C@H](O)C(C)(C)O1
SELFIES: [C][/C][=Branch2][Ring1][=Branch2][=C][\C][C][=C][Branch1][C][O-1][C][Branch1][Ring1][C][=O][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][O][O][C][C][/C][=C][Branch1][C][\C][C@@H1][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2]
InChI: InChI=1S/C23H31ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18-19,26-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-,19-/m0/s1
Topological polar surface area: 89.8
XLogP: 6.1
The molecule is a Delta(4)-beta-D-GlcpA-(1->3)-D-GalpNAc4S in which the the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a 4,5-dehydro-D-glucuronic acid and a N-acetyl-beta-D-galactosamine 6-sulfate.
IUPAC name: (2R,3R,4R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)O)=C(O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C14H21NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-6,8-10,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6+,8-,9+,10-,13-,14-/m1/s1
Topological polar surface area: 267.0
XLogP: -4.3
The molecule is an organic anion that is the major structure of chlortetracycline at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a chlortetracycline.
IUPAC name: (4S,4aS,5aS,6S,12aR)-2-carbamoyl-7-chloro-4-(dimethylazaniumyl)-6,10,12a-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-1,11-diolate
SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c([O-])ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12
SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#C][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1
Topological polar surface area: 189.0
XLogP: -0.5
The molecule is a pyrazolopyrimidine that is alloxanthine which is substituted at positions 2, 3, 5, and 7 by 1-naphthylmethyl, 4-pyridyl, methyl, and isobutyl groups, respectively. It derives from an alloxanthine.
IUPAC name: 5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-dione
SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21
SELFIES: [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=N]
InChI: InChI=1S/C26H25N5O2/c1-17(2)15-30-24-22(25(32)29(3)26(30)33)23(19-11-13-27-14-12-19)31(28-24)16-20-9-6-8-18-7-4-5-10-21(18)20/h4-14,17H,15-16H2,1-3H3
Topological polar surface area: 71.3
XLogP: 4.2
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of 3-(5-oxoisoxazolin-2-yl)-L-alanine; major species at pH 7.3. It is a tautomer of a 3-(5-oxoisoxazolin-2-yl)-L-alanine.
IUPAC name: (2S)-2-azaniumyl-3-(5-oxo-1,2-oxazol-2-yl)propanoate
SMILES: N[C@@H](Cn1ccc(=O)o1)C(=O)O
SELFIES: [N][C@@H1][Branch1][N][C][N][C][=C][C][=Branch1][C][=O][O][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1
Topological polar surface area: 97.3
XLogP: -2.5
The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 3. It is an amino disaccharide and an oligosaccharide sulfate.
IUPAC name: [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1
Topological polar surface area: 250.0
XLogP: -5.1
The molecule is a polyprenyl glycosyl phosphate consisting of 4-deoxy-4-formamido-alpha-L-arabinopyranose attached at the 1-position to di-trans,poly-cis-undecaprenyl phosphate. It derives from a 4-amino-4-deoxy-alpha-L-arabinopyranose. It is a conjugate acid of a 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate(1-).
IUPAC name: [(2S,3R,4S,5S)-5-formamido-3,4-dihydroxyoxan-2-yl] [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)O[C@@H]1OC[C@H](N=CO)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][O][C][C@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1
Topological polar surface area: 135.0
XLogP: 17.0
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-sulfinopropionic acid. It has a role as a bacterial metabolite. It derives from a 3-sulfinopropionic acid. It is a conjugate acid of a 3-sulfinopropionyl-CoA(5-).
IUPAC name: 3-[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]ethylsulfanyl]-3-oxopropane-1-sulfinic acid
SMILES: CC(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](O)C(O)=NCCC(O)=NCCSC(=O)CCS(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][O]
InChI: InChI=1S/C24H40N7O19P3S2/c1-24(2,19(35)22(36)27-5-3-14(32)26-6-7-54-15(33)4-8-55(44)45)10-47-53(42,43)50-52(40,41)46-9-13-18(49-51(37,38)39)17(34)23(48-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,3-10H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H,44,45)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 445.0
XLogP: -6.5
The molecule is an N-acylurea that is urea in which one of the hydrogens is replaced by a 2-bromo-3-methybutanoyl group. It is a N-acylurea and an organobromine compound.
IUPAC name: 2-bromo-N-carbamoyl-3-methylbutanamide
SMILES: CC(C)C(Br)C(O)=NC(=N)O
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][Br][C][Branch1][C][O][=N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)
Topological polar surface area: 72.2
XLogP: 1.1
The molecule is a fatty acid methyl ester isolated from leaves and twigs of Ehretia dicksonii. It exhibits anti-inflammatory and inhibition of lipoxygenase activities. It has a role as a metabolite, an anti-inflammatory agent and a lipoxygenase inhibitor.
IUPAC name: methyl (10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoate
SMILES: CC/C=C\C/C=C\C=C\C(O)CCCCCCCC(=O)OC
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C19H32O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h4-5,7,9,12,15,18,20H,3,6,8,10-11,13-14,16-17H2,1-2H3/b5-4-,9-7-,15-12+
Topological polar surface area: 46.5
XLogP: 5.0