introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a furanocoumarin that is 2,3-dihydrofuro[3,2-c]coumarin substituted by methoxy group at position 7, methyl group at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl moiety at position 2. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an aromatic ether, a member of furans, a sesquiterpenoid and a furanocoumarin.
IUPAC name: (2R,3R)-7-methoxy-2,3-dimethyl-2-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-3H-furo[3,2-c]chromen-4-one
SMILES: COc1ccc2c3c(c(=O)oc2c1)[C@@H](C)[C@@](C)(CC/C=C(\C)Cc1cc(C)co1)O3
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch2][Ring1][Ring1][C][C][/C][=C][Branch1][C][\C][C][C][=C][C][Branch1][C][C][=C][O][Ring1][=Branch1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)22-23(30-25)20-9-8-18(27-5)13-21(20)29-24(22)26/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25-/m1/s1
Topological polar surface area: 57.9
XLogP: 5.5
The molecule is a benzyl alcohol with hydroxy substituents at positions 2 and 5 and a methanesulfinyl group at position 3. It is a fungal secondary metabolite from Ampelomyces sp. SC0307 and has antibacterial activity against Escherichia coli, Pseudomonas aeruginosa and Proteus vulgaris. It has a role as a metabolite and an antibacterial agent. It is a sulfoxide, a member of benzyl alcohols and a member of hydroquinones.
IUPAC name: 2-(hydroxymethyl)-6-methylsulfinylbenzene-1,4-diol
SMILES: CS(=O)c1cc(O)cc(CO)c1O
SELFIES: [C][S][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2][O]
InChI: InChI=1S/C8H10O4S/c1-13(12)7-3-6(10)2-5(4-9)8(7)11/h2-3,9-11H,4H2,1H3
Topological polar surface area: 97.0
XLogP: 0.0
The molecule is a pentacyclic triterpenoid, a dicarboxylic acid, an aromatic ether and a member of phenols. It has a role as a plant metabolite. It derives from a vanillic acid.
IUPAC name: (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-(4-hydroxy-3-methoxybenzoyl)oxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid
SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](C(=O)O)[C@H](OC(=O)c6ccc(O)c(OC)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C@H1][Branch2][Branch1][=N][C][C][C@@H1][C@@][Branch1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][#Branch1][C][C][C@][Ring2][Ring1][O][Ring2][Ring1][S][C][C@@H1][Ring2][Ring2][O][Ring2][Ring2][Branch2]
InChI: InChI=1S/C38H52O8/c1-20(2)22-13-16-38(33(43)44)18-17-35(5)23(28(22)38)10-12-27-36(35,6)15-14-26-34(3,4)30(29(31(40)41)37(26,27)7)46-32(42)21-9-11-24(39)25(19-21)45-8/h9,11,19,22-23,26-30,39H,1,10,12-18H2,2-8H3,(H,40,41)(H,43,44)/t22-,23+,26-,27-,28+,29+,30-,35+,36+,37-,38-/m0/s1
Topological polar surface area: 130.0
XLogP: 8.9
The molecule is an organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion. It has a role as a disinfectant, a platelet aggregation inhibitor, an environmental contaminant, a xenobiotic, a drug allergen and a sensitiser. It is an organonitrogen heterocyclic compound and an organic heterobicyclic compound.
IUPAC name: 1,2-benzothiazol-3-one
SMILES: Oc1nsc2ccccc12
SELFIES: [O][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
Topological polar surface area: 54.4
XLogP: 1.3
The molecule is a hydrate that is the tetrahydrate form of manganese(II) chloride. It has a role as a nutraceutical and a MRI contrast agent. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.
IUPAC name: dichloromanganese;tetrahydrate
SMILES: O.O.O.O.[Cl-].[Cl-].[Mn+2]
SELFIES: [O].[O].[O].[O].[Cl-1].[Cl-1].[Mn+2]
InChI: InChI=1S/2ClH.Mn.4H2O/h2*1H;;4*1H2/q;;+2;;;;/p-2
Topological polar surface area: 4.0
The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.
IUPAC name: [(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(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-undecaenoxy]phosphoryl] 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)OP(=O)(O)O[C@H]1O[C@H](CO)[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]1N=C(C)[O-]
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][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][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-1][C@H1][Ring2][Ring2][Ring1][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1
Topological polar surface area: 374.0
XLogP: 12.5
The molecule is a methyl propenyl ketone in which the double bond has (E)-configuration. It is a key odorant responsible for the chestnut-like aroma in green tea. It has a role as a flavouring agent and a plant metabolite. It is a methyl propenyl ketone and a volatile organic compound.
IUPAC name: (E)-pent-3-en-2-one
SMILES: C/C=C/C(C)=O
SELFIES: [C][/C][=C][/C][Branch1][C][C][=O]
InChI: InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+
Topological polar surface area: 17.1
XLogP: 0.5
The molecule is a member of the class of benzamides that is 3-phenylpropanoic acid in which one of the hydrogens at position 2 has been replaced by a benzoylamino group. It is a N-acyl-amino acid and a member of benzamides.
IUPAC name: 2-benzamido-3-phenylpropanoic acid
SMILES: O=C(O)C(Cc1ccccc1)N=C(O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20)
Topological polar surface area: 66.4
XLogP: 2.8
The molecule is an organic disulfide obtained by formal oxidative dimerisation of 4-thiopyridine. It is an organic disulfide and a member of pyridines.
IUPAC name: 4-(pyridin-4-yldisulfanyl)pyridine
SMILES: c1cc(SSc2ccncc2)ccn1
SELFIES: [C][=C][C][Branch1][O][S][S][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=N][Ring1][=C]
InChI: InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H
Topological polar surface area: 76.4
XLogP: 1.9
The molecule is an aldehyde that is acetaldehyde in which one of the methyl hydrogens has been replaced by a methylsulfanyl group. It is an aldehyde and a methyl sulfide. It derives from an acetaldehyde.
IUPAC name: 2-methylsulfanylacetaldehyde
SMILES: CSCC=O
SELFIES: [C][S][C][C][=O]
InChI: InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3
Topological polar surface area: 42.4
XLogP: 0.4
The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. It is a conjugate base of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.
IUPAC name: 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
SMILES: Cc1ccc(N=Nc2c([O-])c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])ccc23)c(C)c1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][=N][C][=C][Branch1][C][O-1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][N]
InChI: InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/p-2
Topological polar surface area: 176.0
XLogP: 3.2
The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-oleoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-hexadecoxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
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][Ring1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C37H73O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,39,40,41)/p-2/b19-17-/t36-/m1/s1
Topological polar surface area: 108.0
XLogP: 13.3
The molecule is a member of the class of benzoic acids that is benzoic acid substituted by methoxycarbonyl groups at positions 3 and 4 respectively. It has a role as a metabolite. It is a benzoate ester and a member of benzoic acids.
IUPAC name: 3,4-bis(methoxycarbonyl)benzoic acid
SMILES: COC(=O)c1ccc(C(=O)O)cc1C(=O)OC
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C11H10O6/c1-16-10(14)7-4-3-6(9(12)13)5-8(7)11(15)17-2/h3-5H,1-2H3,(H,12,13)
Topological polar surface area: 89.9
XLogP: 1.1
The molecule is an N-acetyl-L-amino acid derived from L-phosphinothricin. It is a N-acetylphosphinothricin and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-phosphinothricin(2-).
IUPAC name: (2S)-2-acetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid
SMILES: CC(O)=N[C@@H](CCP(C)(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][O][C][C][P][Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/t6-/m0/s1
Topological polar surface area: 104.0
XLogP: -1.8
The molecule is a pentacyclic triterpenoid that is oleanane which is substituted by hydroxy groups at the 3beta and 24 positions, and which has a double bond between positions 12 and 13. It derives from a beta-amyrin. It derives from a hydride of an oleanane.
IUPAC name: (3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][O][C][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][#C]
InChI: InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1
Topological polar surface area: 40.5
XLogP: 8.5
The molecule is an analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl. It is a member of pyrroles, a monocarboxylic acid amide, an organofluorine compound and a member of oxindoles. It derives from a sunitinib.
IUPAC name: N-(3-aminopropyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILES: Cc1[nH]c(/C=C2\C(O)=Nc3ccc(F)cc32)c(C)c1C(O)=NCCCN
SELFIES: [C][C][NH1][C][Branch2][Ring1][Branch1][/C][=C][\C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][Branch1][C][O][=N][C][C][C][N]
InChI: InChI=1S/C19H21FN4O2/c1-10-16(23-11(2)17(10)19(26)22-7-3-6-21)9-14-13-8-12(20)4-5-15(13)24-18(14)25/h4-5,8-9,23H,3,6-7,21H2,1-2H3,(H,22,26)(H,24,25)/b14-9-
Topological polar surface area: 100.0
XLogP: 1.3
The molecule is a dihydroxyicosatetraenoic acid (7E,9E,11Z,14Z)-icosatetraenoic acid in which the two hydroxy substituents are located at positions 5S and 6R. It is a conjugate acid of a (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate.
IUPAC name: (5S,6R,7E,9E,11Z,14Z)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1
Topological polar surface area: 77.8
XLogP: 4.3
The molecule is a dipeptide formed from glycine and L-methionine residues. It has a role as a metabolite. It is a tautomer of a Gly-Met zwitterion.
IUPAC name: (2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@H](N=C(O)CN)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.1
The molecule is a hydroxykynurenine that is kynurenine bearing a hydroxy group at the position 5. It has a role as a human metabolite.
IUPAC name: 2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid
SMILES: Nc1ccc(O)cc1C(=O)CC(N)C(=O)O
SELFIES: [N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)
Topological polar surface area: 127.0
XLogP: -2.5
The molecule is a histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine substituted by a selenoxo group at position 2 on the imidazole ring. A selenium-containing antioxidant found in tuna blood. It has a role as a fungal metabolite, a marine metabolite and an antioxidant. It is an amino-acid betaine and a L-histidine derivative.
SMILES: C[N+](C)(C)[C@@H](Cc1cnc([Se])[nH]1)C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][N][C][C][=C][N][=C][Branch1][C][Se][NH1][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H14N3O2Se/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H-,10,11,13,14)/t7-/m0/s1
Topological polar surface area: 68.8
The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of N-carbobenzyloxy-glycylglycyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.
IUPAC name: benzyl N-[2-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILES: N=C(N)NCCC[C@H](N=C(O)CN=C(O)CN=C(O)OCc1ccccc1)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Ring1][N][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C28H33N7O5/c29-27(30)31-14-6-11-23(26(38)34-22-13-12-20-9-4-5-10-21(20)15-22)35-25(37)17-32-24(36)16-33-28(39)40-18-19-7-2-1-3-8-19/h1-5,7-10,12-13,15,23H,6,11,14,16-18H2,(H,32,36)(H,33,39)(H,34,38)(H,35,37)(H4,29,30,31)/t23-/m0/s1
Topological polar surface area: 190.0
XLogP: 1.5
The molecule is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-henicosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]henicosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCC(C)CC
SELFIES: [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][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C44H85NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40(48)45-37(35-52-44-43(51)42(50)41(49)39(34-46)53-44)38(47)32-29-26-23-21-20-22-25-28-31-36(3)5-2/h29,32,36-39,41-44,46-47,49-51H,4-28,30-31,33-35H2,1-3H3,(H,45,48)/b32-29+/t36?,37-,38+,39+,41+,42-,43+,44+/m0/s1
Topological polar surface area: 149.0
XLogP: 13.1
The molecule is a withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, a cholestanoid, an organic heterotetracyclic compound, a withanolide, an enone and an acetate ester.
IUPAC name: [(8R,9S,10R,13R,14S,17R)-10-methyl-17-[(1S)-1-[(2R,5S)-5-methyl-6-oxooxan-2-yl]ethyl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILES: CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@H](C)[C@H]1CC[C@H](C)C(=O)O1
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C][C][C@H1][C@@H1][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Ring1][O][C][C@@H1][Ring1][S][C][C][C@@H1][Ring2][Ring1][Ring1][C@H1][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C29H40O5/c1-17-5-10-26(34-27(17)32)18(2)23-8-9-25-22-7-6-20-15-21(31)11-13-28(20,4)24(22)12-14-29(23,25)16-33-19(3)30/h11,13,15,17-18,22-26H,5-10,12,14,16H2,1-4H3/t17-,18-,22+,23+,24-,25-,26+,28-,29-/m0/s1
Topological polar surface area: 69.7
XLogP: 5.9
The molecule is a chloride salt in which the negative charge of the chloride ions is balanced by succinylcholine dications. It has a role as a muscle relaxant. It contains a succinylcholine.
IUPAC name: trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium;dichloride
SMILES: C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[Cl-1].[Cl-1]
InChI: InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
Topological polar surface area: 52.6
The molecule is an alpha-L-rhamnoside consisting of butanal having an alpha-L-rhamnosyloxy group attached at the 4-position. It is an alpha-L-rhamnoside and an aldehyde.
IUPAC name: 4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanal
SMILES: C[C@@H]1O[C@@H](OCCCC=O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][#Branch1][O][C][C][C][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C10H18O6/c1-6-7(12)8(13)9(14)10(16-6)15-5-3-2-4-11/h4,6-10,12-14H,2-3,5H2,1H3/t6-,7-,8+,9+,10+/m0/s1
Topological polar surface area: 96.2
XLogP: -1.8
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriaconta-15,18,21,24,27-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC[C@@H](O)CC(=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][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][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/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 421.0
XLogP: 3.9