introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an enal, a member of catechols, a dialdehyde and a carboxylic ester. It has a role as a plant metabolite. It derives from a hydroxytyrosol.
IUPAC name: 2-(3,4-dihydroxyphenyl)ethyl (E)-4-formyl-3-(2-oxoethyl)hex-4-enoate
SMILES: C/C=C(/C=O)C(CC=O)CC(=O)OCCc1ccc(O)c(O)c1
SELFIES: [C][/C][=C][Branch1][Ring1][/C][=O][C][Branch1][Ring2][C][C][=O][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2-
Topological polar surface area: 101.0
XLogP: 1.1
The molecule is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->3) to D-mannose. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(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][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/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: -4.2
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(hexanoylamino)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN=C([O-])CCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O-1][C][C][C][C][C]
InChI: InChI=1S/C45H84NO9P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-37-45(49)55-42(41-54-56(50,51)53-39-38-46-43(47)35-32-9-6-3)40-52-44(48)36-33-30-28-26-24-22-19-17-15-13-11-8-5-2/h14,16,20-21,42H,4-13,15,17-19,22-41H2,1-3H3,(H,46,47)(H,50,51)/p-1/b16-14-,21-20-/t42-/m1/s1
Topological polar surface area: 140.0
XLogP: 14.1
The molecule is an N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and (15Z)-tetracos-15-enoyl as the N-acyl group. It has a role as an epitope. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine(1-).
IUPAC name: [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-4-yl] hydrogen sulfate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
Topological polar surface area: 201.0
XLogP: 14.3
The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent.
IUPAC name: 7-[4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-3-methoxyphenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-one
SMILES: COc1cc(-c2coc3cc4c(cc3c2=O)C=CC(C)(C)O4)ccc1OC[C@@H](O)C(C)(C)O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][C][=C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][N][=C][C][=C][Ring2][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C26H28O7/c1-25(2)9-8-16-10-17-21(12-20(16)33-25)31-13-18(24(17)28)15-6-7-19(22(11-15)30-5)32-14-23(27)26(3,4)29/h6-13,23,27,29H,14H2,1-5H3/t23-/m1/s1
Topological polar surface area: 94.4
XLogP: 3.4
The molecule is a methyl-branched fatty acid anion that is the conjugate base of 12-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a fatty acid anion 19:0. It is a conjugate base of a 12-methyloctadecanoic acid.
IUPAC name: 12-methyloctadecanoate
SMILES: CCCCCCC(C)CCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C19H38O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1
Topological polar surface area: 40.1
XLogP: 8.4
The molecule is a long-chain fatty acid anion that is the conjugate base of 5-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 5-PAHSA.
IUPAC name: 5-hexadecanoyloxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)/p-1
Topological polar surface area: 66.4
XLogP: 15.0
The molecule is a tetrahydrofuranone that is tetrahydrofuran-3-one substituted at positions 2 and 4 by hydroxy groups and at position 2 by a methyl group. It is a tetrahydrofuranone, a diol and a secondary alpha-hydroxy ketone.
IUPAC name: (2R,4S)-2,4-dihydroxy-2-methyloxolan-3-one
SMILES: C[C@@]1(O)OC[C@H](O)C1=O
SELFIES: [C][C@@][Branch1][C][O][O][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][=O]
InChI: InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5+/m0/s1
Topological polar surface area: 66.8
XLogP: -1.3
The molecule is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-phosphonooxyoxane-2-carboxylic acid
SMILES: C=CCO[C@@H]1O[C@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][=C][C][O][C@@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C19H32NO16P/c1-3-4-32-17-12(20-8(2)22)14(26)13(25)11(34-17)7-33-19(18(27)28)5-9(23)16(36-37(29,30)31)15(35-19)10(24)6-21/h3,9-17,21,23-26H,1,4-7H2,2H3,(H,20,22)(H,27,28)(H2,29,30,31)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,19-/m1/s1
Topological polar surface area: 271.0
XLogP: -5.5
The molecule is a benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. It has a role as a MALDI matrix material and a plant metabolite. It is a methyl ketone, a benzenetriol and an aromatic ketone.
IUPAC name: 1-(2,4,6-trihydroxyphenyl)ethanone
SMILES: CC(=O)c1c(O)cc(O)cc1O
SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
Topological polar surface area: 77.8
XLogP: 1.1
The molecule is a myo-inositol pentakisphosphate comprising 1D-myo-inositol having the five phosphate groups placed in the 1-' 2-' 4-, 5- and 6-positions. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-).
IUPAC name: [(1R,2R,4R,5S)-3-hydroxy-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3-,4-,5+,6?/m1/s1
Topological polar surface area: 354.0
XLogP: -9.2
The molecule is an organic heterohexacyclic compound that is soladulcidine carrying an acetoxy substituent at position 23 It has a role as a mouse metabolite and a rat metabolite. It is an azaspiro compound, an oxaspiro compound, a 3beta-hydroxy steroid, an acetate ester and an organic heterohexacyclic compound.
IUPAC name: [(1R,2S,4S,5'R,6S,7S,8R,9R,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate
SMILES: CC(=O)OC1C[C@@H](C)CN[C@@]12O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C
SELFIES: [C][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][C][C][N][C@@][Ring1][#Branch1][O][C@H1][C][C@H1][C@@H1][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][Branch1][C][C][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C29H47NO4/c1-16-12-25(33-18(3)31)29(30-15-16)17(2)26-24(34-29)14-23-21-7-6-19-13-20(32)8-10-27(19,4)22(21)9-11-28(23,26)5/h16-17,19-26,30,32H,6-15H2,1-5H3/t16-,17+,19+,20+,21-,22+,23+,24+,25?,26+,27+,28-,29+/m1/s1
Topological polar surface area: 67.8
XLogP: 5.8
The molecule is a dicarboxylic acid monoanion that is the conjugate base of 4-hydroxy-2-oxoglutaric acid resulting from partial deprotonation. It derives from a glutarate(1-). It is a conjugate base of a 4-hydroxy-2-oxoglutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(2-).
IUPAC name: hydron;2-hydroxy-4-oxopentanedioate
SMILES: O=C(O)C(=O)CC(O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-1
Topological polar surface area: 118.0
The molecule is a pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has a role as an antioxidant, a metabolite, an antihypertensive agent, a hepatoprotective agent, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent, an antibacterial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an angiogenesis modulating agent. It is a pentahydroxyflavone and a 7-hydroxyflavonol.
IUPAC name: 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2]
InChI: InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
Topological polar surface area: 127.0
XLogP: 1.5
The molecule is an imidazole substituted at positions 1, 4 and 5 by 4-aminosulfonylphenyl, chloro and 3-fluoro-4-methyoxyphenyl groups respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfonamide, a member of imidazoles, an organochlorine compound, an organofluorine compound and an aromatic ether.
IUPAC name: 4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
SMILES: COc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1F
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Branch1][C][Cl][N][=C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][F]
InChI: InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)
Topological polar surface area: 95.6
XLogP: 2.9
The molecule is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is an acetate ester and a member of resorcinols. It derives from a 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol.
IUPAC name: [2-[(8Z,11Z)-heptadeca-8,11-dienyl]-4,6-dihydroxyphenyl] acetate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1OC(C)=O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(27)20-24(28)25(22)29-21(2)26/h7-8,10-11,19-20,27-28H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
Topological polar surface area: 66.8
XLogP: 8.3
The molecule is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 3, 4 and 6 and an aminomethyl group at position 2. It is a member of trichlorophenols and a primary amino compound. It derives from a benzylamine.
IUPAC name: 2-(aminomethyl)-3,4,6-trichlorophenol
SMILES: NCc1c(O)c(Cl)cc(Cl)c1Cl
SELFIES: [N][C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl]
InChI: InChI=1S/C7H6Cl3NO/c8-4-1-5(9)7(12)3(2-11)6(4)10/h1,12H,2,11H2
Topological polar surface area: 46.2
XLogP: 2.9
The molecule is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-demethyl-4-deoxygadusol.
IUPAC name: (4R)-2,4-dihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate
SMILES: O=C1C[C@@](O)(CO)CC([O-])=C1O
SELFIES: [O][=C][C][C@@][Branch1][C][O][Branch1][Ring1][C][O][C][C][Branch1][C][O-1][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m1/s1
Topological polar surface area: 101.0
XLogP: -1.1
The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-[4-(indol-3-yl)butanoyl]-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-[4-(indol-3-yl)butanoyl]-L-cysteine.
IUPAC name: (2R)-2-[4-(1H-indol-3-yl)butanoylamino]-3-sulfanylpropanoate
SMILES: O=C(O)[C@H](CS)N=C([O-])CCCc1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O-1][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C15H18N2O3S/c18-14(17-13(9-21)15(19)20)7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,16,21H,3-4,7,9H2,(H,17,18)(H,19,20)/p-1/t13-/m0/s1
Topological polar surface area: 86.0
XLogP: 2.6
The molecule is a member of the class of 4-pyridones that is N-phenylpyridin-4-one which is substituted by a benzyl group at position 2 and an aminocarbonyl group at position 5. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones and a biaryl.
IUPAC name: 6-benzyl-4-oxo-1-phenylpyridine-3-carboxamide
SMILES: N=C(O)c1cn(-c2ccccc2)c(Cc2ccccc2)cc1=O
SELFIES: [N][=C][Branch1][C][O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C19H16N2O2/c20-19(23)17-13-21(15-9-5-2-6-10-15)16(12-18(17)22)11-14-7-3-1-4-8-14/h1-10,12-13H,11H2,(H2,20,23)
Topological polar surface area: 63.4
XLogP: 3.4
The molecule is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-hydroxyethyl group. An intermediate in the biosynthesis of aflatoxin. It is an anthrafuran, a lactol and a versiconal.
IUPAC name: 2,4,6,8-tetrahydroxy-3-(2-hydroxyethyl)-2,3-dihydronaphtho[2,3-f][1]benzofuran-5,10-dione
SMILES: O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)C(CCO)C(O)O1
SELFIES: [O][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][Branch1][Ring2][C][C][O][C][Branch1][C][O][O][Ring1][O]
InChI: InChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2
Topological polar surface area: 145.0
XLogP: 1.3
The molecule is an omega-hydroxy fatty acid that is tritriacontanoic acid (C33) acid) substituted by a hydroxy group at position 33.
IUPAC name: 33-hydroxytritriacontanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C33H66O3/c34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h34H,1-32H2,(H,35,36)
Topological polar surface area: 57.5
XLogP: 13.4
The molecule is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has beta anomeric configuration. It has a role as an epitope.
IUPAC name: (2S,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]3O[C@](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 sterol ester that is the O-succinoyl derivative of etiocholanolone. It is a 17-oxo steroid, a sterol ester, a dicarboxylic acid monoester and a hemisuccinate.
IUPAC name: 4-[[(3S,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILES: C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C@H1][Ring1][=C][C][C][C@@H1][C@@H1][Ring2][Ring1][C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C23H34O5/c1-22-11-9-15(28-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24)23(17,2)12-10-18(16)22/h14-18H,3-13H2,1-2H3,(H,25,26)/t14-,15+,16+,17+,18+,22+,23+/m1/s1
Topological polar surface area: 80.7
XLogP: 3.7
The molecule is a member of the class of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-carboxylic acid with the amino group of 3-cyanoaniline. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of biphenyls, a member of 1,3,4-oxadiazoles and a nitrile.
IUPAC name: N-(3-cyanophenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILES: Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)o1
SELFIES: [C][C][=N][N][=C][Branch2][Ring2][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][P][=C][Ring2][Ring1][Branch2][O][Ring2][Ring1][=N]
InChI: InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
Topological polar surface area: 91.8
XLogP: 4.4
The molecule is a eudesmane sesquiterpenoid that is octahydro-2H-3,9a-methano-1-benzoxepine substituted by methyl groups at positions 2, 2, 5a and 9 (the 3R,5aS,9R,9aS stereoisomer). It has a role as a metabolite. It is an organic heterotricyclic compound, a bridged compound, a eudesmane sesquiterpenoid and a cyclic ether.
IUPAC name: (1S,2R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane
SMILES: C[C@@H]1CCC[C@@]2(C)CC[C@@H]3C[C@]12OC3(C)C
SELFIES: [C][C@@H1][C][C][C][C@@][Branch1][C][C][C][C][C@@H1][C][C@][Ring1][O][Ring1][#Branch1][O][C][Ring1][Branch1][Branch1][C][C][C]
InChI: InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15+/m1/s1
Topological polar surface area: 9.2
XLogP: 3.9