introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy groups at positions 1 and 2 and benzoyloxy groups at positions 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
IUPAC name: [(1S,2R,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILES: CC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccccc1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C@][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring2][Ring1][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring1][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C33H38O9/c1-19-17-25(38-20(2)34)28(39-21(3)35)32(6)26(40-29(36)22-13-9-7-10-14-22)18-24-27(33(19,32)42-31(24,4)5)41-30(37)23-15-11-8-12-16-23/h7-16,19,24-28H,17-18H2,1-6H3/t19-,24-,25+,26+,27-,28+,32-,33-/m1/s1
Topological polar surface area: 114.0
XLogP: 5.5
The molecule is an organic cation obtained by protonation of the free base form of Hoffman's violet. It is a conjugate acid of a Hoffman's violet free base.
IUPAC name: N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydron
SMILES: CCN=C1C=CC(=C(c2ccc(NCC)cc2)c2ccc([NH2+]CC)cc2)C=C1C
SELFIES: [C][C][N][=C][C][=C][C][=Branch2][Ring1][=C][=C][Branch1][=C][C][=C][C][=C][Branch1][Ring2][N][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring2][NH2+1][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2][C]
InChI: InChI=1S/C26H31N3/c1-5-27-23-13-8-20(9-14-23)26(21-10-15-24(16-11-21)28-6-2)22-12-17-25(29-7-3)19(4)18-22/h8-18,27-28H,5-7H2,1-4H3/p+1
Topological polar surface area: 36.4
The molecule is a dicarboxylic acid monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It is a dicarboxylic acid monoamide and a piperidinium ion. It derives from a glutaric acid.
IUPAC name: 5-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]anilino]-5-oxopentanoic acid
SMILES: C[N+]1(CCc2ccc(NC(=O)CCCC(=O)O)cc2)CCCCC1
SELFIES: [C][N+1][Branch2][Ring1][#Branch2][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#C][C][C][C][C][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1
Topological polar surface area: 66.4
XLogP: 2.0
The molecule is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphing-4-enine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]azanium
SMILES: CC(C)CCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/p+1/b13-11+/t16-,17+/m0/s1
Topological polar surface area: 68.1
XLogP: 4.5
The molecule is a nitrosamine that is sarcosine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It has a role as a carcinogenic agent. It is a non-proteinogenic amino acid derivative and a nitrosamine. It derives from a sarcosine.
IUPAC name: 2-[methyl(nitroso)amino]acetic acid
SMILES: CN(CC(=O)O)N=O
SELFIES: [C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=O]
InChI: InChI=1S/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)
Topological polar surface area: 70.0
XLogP: -0.2
The molecule is a withanolide that is the 23-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 23-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.
IUPAC name: (1S,2R,6S,7R,9R,11S,12S,14R,16S,17S)-6-hydroxy-16-[(1R)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-3-one
SMILES: CC1=C(C)[C@H](O)[C@H]([C@@H](C)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)OC1=O
SELFIES: [C][C][=C][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][S][C@@H1][Branch1][C][C][C@@][O][C@@H1][Ring1][Ring1][C][C@H1][C@@H1][C][C@H1][O][C@][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C][O][C][Ring2][Ring1][P][=O]
InChI: InChI=1S/C28H36O7/c1-12-13(2)24(32)33-23(22(12)31)14(3)27-21(34-27)11-17-15-10-20-28(35-20)19(30)7-6-18(29)26(28,5)16(15)8-9-25(17,27)4/h6-7,14-17,19-23,30-31H,8-11H2,1-5H3/t14-,15-,16+,17+,19+,20-,21-,22+,23+,25+,26+,27-,28-/m1/s1
Topological polar surface area: 109.0
XLogP: 1.8
The molecule is a benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, a cyclooxygenase 2 inhibitor and an analgesic. It is a benzothiazine, a monocarboxylic acid amide and a member of 1,3-thiazoles.
IUPAC name: 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide
SMILES: Cc1cnc(N=C(O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
SELFIES: [C][C][=C][N][=C][Branch2][Ring1][=C][N][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][S][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
Topological polar surface area: 136.0
XLogP: 3.0
The molecule is a straight-chain alkane containing 24 carbon atoms. It has a role as a plant metabolite and a volatile oil component.
IUPAC name: tetracosane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC
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]
InChI: InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
Topological polar surface area: 0.0
XLogP: 12.6
The molecule is a trihydroxybenzoate that is the conjugate base of gallic acid. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate base of a gallic acid.
IUPAC name: 4-carboxy-2,6-dihydroxyphenolate
SMILES: O=C(O)c1cc([O-])c(O)c(O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O-1][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1
Topological polar surface area: 101.0
XLogP: 1.3
The molecule is a steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid. It is a conjugate base of a clathsterol disulfonic acid.
IUPAC name: [(2S,3S,8R,9S,10S,13R,14S,15R,16R,17R)-15-acetyloxy-17-[(2S)-3,4-di(butanoyloxy)-5-ethyl-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-2-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES: CCCC(=O)OC(C(CC)C(C)C)C(OC(=O)CCC)[C@@H](C)[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@H]2[C@@H]3CCC4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][Branch1][O][C][Branch1][Ring1][C][C][C][Branch1][C][C][C][C][Branch1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C@@H1][Branch1][C][C][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C@@H1][C][C][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@@][Ring2][Ring1][=Branch2][Ring2][Ring1][P][C]
InChI: InChI=1S/C39H66O15S2/c1-10-13-30(41)51-35(36(25(12-3)21(4)5)52-31(42)14-11-2)22(6)32-34(43)37(50-23(7)40)33-26-16-15-24-19-28(53-55(44,45)46)29(54-56(47,48)49)20-39(24,9)27(26)17-18-38(32,33)8/h21-22,24-29,32-37,43H,10-20H2,1-9H3,(H,44,45,46)(H,47,48,49)/p-2/t22-,24?,25?,26+,27-,28-,29-,32-,33+,34+,35?,36?,37+,38+,39-/m0/s1
Topological polar surface area: 249.0
XLogP: 6.8
The molecule is a pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8. It has a role as an antioxidant and a plant metabolite. It derives from a luteolin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxychromen-4-one
SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][=Branch2]
InChI: InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H
Topological polar surface area: 127.0
XLogP: 2.0
The molecule is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Manp-(1->3)-alpha-D-GlcpNAc and an alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)18(10(5-27)36-20(11)35)39-21-12(24-7(2)29)19(14(31)9(4-26)37-21)40-22-17(34)16(33)13(30)8(3-25)38-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-/m1/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group. It has a role as an antiprotozoal drug and a plant metabolite. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It is a conjugate acid of a pseudobaptigenin(1-).
IUPAC name: 3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-4-one
SMILES: O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12
SELFIES: [O][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2
Topological polar surface area: 65.0
XLogP: 2.6
The molecule is dianion of GDP-4-dehydro-6-deoxy-alpha-D-mannose arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-4-dehydro-6-deoxy-alpha-D-mannose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c([O-])nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1=O
SELFIES: [C][C@H1][O][C@H1][Branch2][Branch1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring2][Ring2][Ring2][=O]
InChI: InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1
Topological polar surface area: 310.0
XLogP: -5.5
The molecule is an oxathiocane in which the oxygen and sulfur atoms are at positions 1 and 5 respectively. It is an oxathiiocane, an aliphatic sulfide and a cyclic ether.
IUPAC name: 1,5-oxathiocane
SMILES: C1COCCCSC1
SELFIES: [C][C][O][C][C][C][S][C][Ring1][Branch2]
InChI: InChI=1S/C6H12OS/c1-3-7-4-2-6-8-5-1/h1-6H2
Topological polar surface area: 34.5
XLogP: 1.2
The molecule is a dipeptide that is the prodrug for ramiprilat, the active metabolite obtained by hydrolysis of the ethyl ester group. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a dicarboxylic acid monoester, an azabicycloalkane, a cyclopentapyrrole, a dipeptide and an ethyl ester.
IUPAC name: (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILES: CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21
SELFIES: [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][O]
InChI: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
Topological polar surface area: 95.9
XLogP: 1.4
The molecule is a member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 3, a hydroxy group at position 5 and a 2,6-dihydroxybenzoyl group at position 4. Isolated from Penicillium purpurogenum, it exhibits antiviral activity. It has a role as an antiviral agent, an EC 1.14.14.14 (aromatase) inhibitor and a Penicillium metabolite. It is a member of benzoic acids, a member of benzaldehydes, a member of resorcinols and a member of benzophenones.
IUPAC name: 4-(2,6-dihydroxybenzoyl)-3-formyl-5-hydroxybenzoic acid
SMILES: O=Cc1cc(C(=O)O)cc(O)c1C(=O)c1c(O)cccc1O
SELFIES: [O][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C15H10O7/c16-6-8-4-7(15(21)22)5-11(19)12(8)14(20)13-9(17)2-1-3-10(13)18/h1-6,17-19H,(H,21,22)
Topological polar surface area: 132.0
XLogP: 1.7
The molecule is a mamber of the class of rifamycins that is obtained by formal N-hydroxylation at position 2' of rifampicin. It has a role as a bacterial xenobiotic metabolite. It derives from a rifampicin. It is a conjugate acid of a 2'-hydroxyrifampicin(1-).
IUPAC name: 1-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]-N-(4-methylpiperazin-1-yl)methanimine oxide
SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=[N+](\[O-])N5CCN(C)CC5)c(O)c4c3C2=O)N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring2][Branch1][C][Branch1][P][/C][=N+1][Branch1][C][\O-1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][N][=O][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][=Branch2][C]
InChI: InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)42(55)44-33-28(20-47(56)46-17-15-45(9)16-18-46)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,60-40)58-19-14-29(57-10)23(3)39(59-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,44,55)/b12-11+,19-14+,22-13-,47-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
Topological polar surface area: 237.0
XLogP: 4.4
The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 2' and methyl group at positions 6 and 8. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 2'-hydroxyisoflavones.
IUPAC name: 5,7-dihydroxy-3-(2-hydroxyphenyl)-6,8-dimethylchromen-4-one
SMILES: Cc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O
SELFIES: [C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][O][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C17H14O5/c1-8-14(19)9(2)17-13(15(8)20)16(21)11(7-22-17)10-5-3-4-6-12(10)18/h3-7,18-20H,1-2H3
Topological polar surface area: 87.0
XLogP: 3.4
The molecule is a hydroxydocosapentaenoic acid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying a hydroxy substituent at position 7. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoate.
IUPAC name: (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosa-8,10,13,16,19-pentaenoic acid
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-13,15,18,21,23H,2,5,8,11,14,16-17,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,18-15+
Topological polar surface area: 57.5
XLogP: 5.5
The molecule is the D-enantiomer of pipecolate. It has a role as a human metabolite. It is a conjugate acid of a D-pipecolic acid. It is an enantiomer of a L-pipecolate.
IUPAC name: (2R)-piperidine-2-carboxylate
SMILES: O=C([O-])[C@H]1CCCCN1
SELFIES: [O][=C][Branch1][C][O-1][C@H1][C][C][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m1/s1
Topological polar surface area: 52.2
XLogP: -1.7
The molecule is an organic heterotetracyclic compound that is 4'-demethylpodophyllotoxin which is substituted by a hydroxy group at position 10 but which is lacking the hydroxy group at position 9. It is found as a glucoside in the rhizomes of Podophyllum peltatum. It has a role as a metabolite and an antineoplastic agent. It is a furonaphthodioxole, a gamma-lactone, an organic heterotetracyclic compound, a lignan and a member of phenols.
IUPAC name: (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILES: COc1cc([C@@H]2c3cc4c(c(O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][#Branch1][C][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][Ring1][#C][O][C][O][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1
Topological polar surface area: 104.0
XLogP: 2.6
The molecule is the leukotriene anion that is the conjugate base of leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a hydroxy monocarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene B4.
IUPAC name: (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
Topological polar surface area: 80.6
XLogP: 4.8
The molecule is a methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has alpha configuration. It derives from an alpha-D-glucuronic acid.
IUPAC name: methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILES: COC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3-,4+,5-,6-/m0/s1
Topological polar surface area: 116.0
XLogP: -2.0
The molecule is a fatty acid ester obtained by the formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one. It is a member of 1,2-benzoxazoles, a heteroarylpiperidine, an organofluorine compound, a pyridopyrimidine and a fatty acid ester.
IUPAC name: [3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][N][C][Ring1][=Branch1][=N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][C][N][C][C][C][Branch1][P][C][=N][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S][C][Ring2][Ring1][=Branch2][=O]
InChI: InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3
Topological polar surface area: 88.2
XLogP: 10.1
The molecule is a pyrazole. It is a conjugate acid of a 4H-pyrazol-4-ide. It is a tautomer of a 3H-pyrazole and a 1H-pyrazole.
IUPAC name: 4H-pyrazole
SMILES: C1=NN=CC1
SELFIES: [C][=N][N][=C][C][Ring1][Branch1]
InChI: InChI=1S/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2
Topological polar surface area: 24.7
XLogP: -0.5