introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenethioate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4,7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1
Topological polar surface area: 389.0
XLogP: 9.9
The molecule is a member of the class of benzamides obtained by formal condensation of the 1- and 6-amino groups of hexane-1,2,6-triamine with the carboxy groups from two molecules of 2,3-dihydroxybenzoic acid followed by reduction of the amide carbonyl at position 5 to a hydroxy group. It has a role as a siderophore and a bacterial metabolite. It is a member of catechols and a member of benzamides. It derives from a 2,3-dihydroxybenzoic acid.
IUPAC name: N-[(5S)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
SMILES: NC[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C(O)c1cccc(O)c1O
SELFIES: [N][C][C@H1][Branch2][Ring1][=Branch1][C][C][C][C][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m0/s1
Topological polar surface area: 165.0
XLogP: 2.1
The molecule is dianion of UDP-D-apiose arising from deprotonation of both OH groups of the diphosphate. It is a conjugate base of an UDP-D-apiose.
IUPAC name: [(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OC2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-2/t6-,8-,9-,10+,11-,12?,14-/m1/s1
Topological polar surface area: 277.0
XLogP: -6.4
The molecule is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and a secondary alcohol.
IUPAC name: (6aS)-9-[(2S,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILES: CC[C@H](C)/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1
SELFIES: [C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][C][=C][C][=Branch1][C][=O][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][=C][Ring1][=C][C][Ring2][Ring1][Ring1][=C][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C23H26O6/c1-6-12(2)7-8-16-9-15-10-18(25)23(5)20(17(15)11-28-16)19(22(27)29-23)21(26)13(3)14(4)24/h7-14,24H,6H2,1-5H3/b8-7+/t12-,13-,14+,23+/m0/s1
Topological polar surface area: 89.9
XLogP: 2.4
The molecule is a (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has S configuration at position 7. It derives from a (1S,4R)-1-hydroxylimonen-2-one. It is an enantiomer of a (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one.
IUPAC name: (4R,7S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
SMILES: C=C(C)[C@@H]1CC[C@@](C)(O)OC(=O)C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@@][Branch1][C][C][Branch1][C][O][O][C][=Branch1][C][=O][C][Ring1][#Branch2]
InChI: InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1
Topological polar surface area: 46.5
XLogP: 1.7
The molecule is a D-alpha-amino acid that is the D-isomer of arginine. It has a role as an EC 4.1.1.19 (arginine decarboxylase) inhibitor and a mouse metabolite. It is a D-alpha-amino acid and an arginine. It is a conjugate base of a D-argininium(1+). It is a conjugate acid of a D-argininate. It is an enantiomer of a L-arginine.
IUPAC name: (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid
SMILES: N=C(N)NCCC[C@@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1
Topological polar surface area: 128.0
XLogP: -4.2
The molecule is a monocarboxylic acid consisting of valeric acid having a 2,3-dimethoxy-4-methylphenyl group attached to C-5. It derives from a valeric acid. It is a conjugate acid of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoate.
IUPAC name: 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid
SMILES: COc1c(C)ccc(CCCCC(=O)O)c1OC
SELFIES: [C][O][C][=C][Branch1][C][C][C][=C][C][Branch1][#Branch2][C][C][C][C][C][=Branch1][C][=O][O][=C][Ring1][=C][O][C]
InChI: InChI=1S/C14H20O4/c1-10-8-9-11(6-4-5-7-12(15)16)14(18-3)13(10)17-2/h8-9H,4-7H2,1-3H3,(H,15,16)
Topological polar surface area: 55.8
XLogP: 2.9
The molecule is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octadecanoylglycine. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-octadecanoylglycine.
IUPAC name: 2-(octadecanoylamino)acetate
SMILES: CCCCCCCCCCCCCCCCCC([O-])=NCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)/p-1
Topological polar surface area: 69.2
XLogP: 8.2
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an angiogenesis inhibitor. It is a piperidinecarboxamide, a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide and a secondary carboxamide.
IUPAC name: N-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILES: CC(C)(C)c1cnc(CSc2cnc(N=C(O)C3CCNCC3)s2)o1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][S][C][=C][N][=C][Branch1][=C][N][=C][Branch1][C][O][C][C][C][N][C][C][Ring1][=Branch1][S][Ring1][=C][O][Ring2][Ring1][Branch1]
InChI: InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
Topological polar surface area: 134.0
XLogP: 3.0
The molecule is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it.
IUPAC name: (E,2S)-2-azaniumyl-4-(2-azaniumyl-3-hydroxypropoxy)but-3-enoate
SMILES: N[C@@H](/C=C/OCC([NH3+])CO)C(=O)O
SELFIES: [N][C@@H1][Branch1][O][/C][=C][/O][C][C][Branch1][C][NH3+1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H14N2O4/c8-5(3-10)4-13-2-1-6(9)7(11)12/h1-2,5-6,10H,3-4,8-9H2,(H,11,12)/p+1/b2-1+/t5?,6-/m0/s1
Topological polar surface area: 125.0
XLogP: -3.8
The molecule is the D-threo-diastereomer of isocitric acid. It is a conjugate acid of a D-threo-isocitrate(3-). It is an enantiomer of a L-threo-isocitric acid.
IUPAC name: (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid
SMILES: O=C(O)C[C@H](C(=O)O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1
Topological polar surface area: 132.0
XLogP: -1.8
The molecule is pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function. It has a role as a histamine agonist, a diagnostic agent and a gastrointestinal drug. It is a member of pyrazoles and a primary amino compound.
IUPAC name: 2-(1H-pyrazol-5-yl)ethanamine
SMILES: NCCc1cc[nH]n1
SELFIES: [N][C][C][C][C][=C][NH1][N][=Ring1][Branch1]
InChI: InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)
Topological polar surface area: 54.7
XLogP: -0.4
The molecule is a diterpenoid isolated from Scoparia dulcis and has been shown to exhibit inhibitory activity against beta-glucuronidase from bovine liver. It has a role as a metabolite and an EC 3.2.1.31 (beta-glucuronidase) inhibitor. It is a diterpenoid, a benzoate ester, a hydroxy monocarboxylic acid, a primary alcohol and a carbobicyclic compound.
IUPAC name: (1R,4aR,5R,8R,8aR)-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES: C=C1C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C/CO
SELFIES: [C][=C][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][Branch2][C][C][/C][Branch1][C][C][=C][/C][O]
InChI: InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1
Topological polar surface area: 83.8
XLogP: 5.7
The molecule is an N-sulfonylurea that is 1-tosylurea in which a hydrogen attached to the nitrogen at position 3 is replaced by an azepan-1-yl group. A hypoglycemic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent and a potassium channel blocker.
IUPAC name: 1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea
SMILES: Cc1ccc(S(=O)(=O)NC(O)=NN2CCCCCC2)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][O][=N][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
Topological polar surface area: 86.9
XLogP: 1.5
The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-glutamine. It is a dipeptide and an acetamide.
IUPAC name: (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-5-amino-5-oxopentanoic acid
SMILES: CSCC[C@H](N=C(C)O)C(O)=N[C@@H](CCC(=N)O)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H21N3O5S/c1-7(16)14-8(5-6-21-2)11(18)15-9(12(19)20)3-4-10(13)17/h8-9H,3-6H2,1-2H3,(H2,13,17)(H,14,16)(H,15,18)(H,19,20)/t8-,9-/m0/s1
Topological polar surface area: 164.0
XLogP: -1.4
The molecule is a member of the class of 2,5-diketopiperazines obtained via autoaminolysis of amoxicillin. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a member of 2,5-diketopiperazines. It derives from an amoxicillin.
IUPAC name: (2R,4S)-2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CC1(C)S[C@H](C2N=C(O)C(c3ccc(O)cc3)N=C2O)N[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring1][#Branch2][C][N][=C][Branch1][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][O][N][C@H1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)/t9?,10?,11-,14+/m0/s1
Topological polar surface area: 153.0
XLogP: -1.8
The molecule is a member of the class of phenylureas that is urea which is substituted by p-chlorobenzyl and cyclopentyl groups at position 1 and a phenyl group at position 3. A fungicide used to control diseases caused by Rhizoctonia solani and Pellicularia spp. It is not highly toxic to mammals but is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as an antifungal agrochemical. It is a member of monochlorobenzenes and a member of phenylureas. It derives from an aniline.
IUPAC name: 1-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-phenylurea
SMILES: OC(=Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1
SELFIES: [O][C][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23)
Topological polar surface area: 32.299
XLogP: 4.8
The molecule is a tripeptide composed of two L-leucine units joined to L-asparagine by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-asparagine.
IUPAC name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(C)C)C(O)=N[C@@H](CC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H30N4O5/c1-8(2)5-10(17)14(22)19-11(6-9(3)4)15(23)20-12(16(24)25)7-13(18)21/h8-12H,5-7,17H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)(H,24,25)/t10-,11-,12-/m0/s1
Topological polar surface area: 165.0
XLogP: -3.8
The molecule is a member of the class of prostaglandins J that is (5Z,9Z,13E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and an antineoplastic agent. It is a prostaglandins J and a secondary allylic alcohol. It is a conjugate acid of a prostaglandin J3(1-).
IUPAC name: (Z)-7-[(1S,5R)-5-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILES: CC/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h3-4,6-7,12-18,21H,2,5,8-11H2,1H3,(H,23,24)/b6-3-,7-4-,14-13+/t16-,17-,18+/m0/s1
Topological polar surface area: 74.6
XLogP: 3.1
The molecule is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a primary alcohol and a member of guaiacols. It derives from a ferulic acid and a guaiacylglycerol.
IUPAC name: (E)-3-[4-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-sulfooxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enoic acid
SMILES: COc1cc(C(OS(=O)(=O)O)C(CO)Oc2ccc(/C=C/C(=O)O)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch1][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][O][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O][O][C][=C][C][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C20H22O11S/c1-28-16-10-13(5-6-14(16)22)20(31-32(25,26)27)18(11-21)30-15-7-3-12(4-8-19(23)24)9-17(15)29-2/h3-10,18,20-22H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-4+
Topological polar surface area: 177.0
XLogP: 1.3
The molecule is a member of the class of cardenolides that is 7,8-epoxycard-20(22)-enolide substituted by hydroxy groups at positions 3 and 14 (the 3beta,5beta,7beta stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of cardenolides, a secondary alcohol, a tertiary alcohol, an epoxy steroid, a 3beta-hydroxy steroid and a 14beta-hydroxy steroid.
IUPAC name: 3-[(1R,3S,5S,7S,10S,11R,14R,15R,18R)-7,18-dihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
SMILES: C[C@]12CC[C@H](O)C[C@H]1C[C@@H]1O[C@]13[C@@H]2CC[C@]1(C)[C@@H](C2=CC(=O)OC2)CC[C@]31O
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][C@@H1][O][C@][Ring1][Ring1][C@@H1][Ring1][N][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O]
InChI: InChI=1S/C23H32O5/c1-20-6-3-15(24)10-14(20)11-18-23(28-18)17(20)5-7-21(2)16(4-8-22(21,23)26)13-9-19(25)27-12-13/h9,14-18,24,26H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,18-,20-,21+,22+,23+/m0/s1
Topological polar surface area: 79.3
XLogP: 1.8
The molecule is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying palmitoyl and stearoyl groups at positions 2 and 3 respectively. It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a sulfoglycolipid and a trehalose sulfate. It is a conjugate acid of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-).
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
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][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C46H86O16S/c1-3-5-7-9-11-13-15-17-18-20-22-23-25-27-29-31-37(49)59-42-40(52)36(34-48)58-46(61-45-43(62-63(54,55)56)41(53)39(51)35(33-47)57-45)44(42)60-38(50)32-30-28-26-24-21-19-16-14-12-10-8-6-4-2/h35-36,39-48,51-53H,3-34H2,1-2H3,(H,54,55,56)/t35-,36-,39-,40-,41+,42+,43-,44-,45-,46-/m1/s1
Topological polar surface area: 253.0
XLogP: 12.3
The molecule is a hex-3-en-1-ol in which the double bond adopts a Z-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea. It has a role as an insect attractant, a plant metabolite and a fragrance.
IUPAC name: (Z)-hex-3-en-1-ol
SMILES: CC/C=C\CCO
SELFIES: [C][C][/C][=C][\C][C][O]
InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
Topological polar surface area: 20.2
XLogP: 1.3
The molecule is a hydroxychrysene that is chrysene in which the hydrogen at position 4 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.
IUPAC name: chrysen-4-ol
SMILES: Oc1cccc2ccc3c4ccccc4ccc3c12
SELFIES: [O][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][#Branch2][=C][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C18H12O/c19-17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17/h1-11,19H
Topological polar surface area: 20.2
XLogP: 5.3
The molecule is a seco-cholestane and a hydroxy seco-steroid. It has a role as an antiparathyroid drug. It derives from a vitamin D2.
IUPAC name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
SMILES: C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
SELFIES: [C][C@H1][Branch1][#C][/C][=C][/C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][C@H1][C][C][C@H1][/C][=Branch1][P][=C][/C][=C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][Ring1][Branch2][C][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1
Topological polar surface area: 60.7
XLogP: 5.0
The molecule is an organosulfate oxoanion that is the conjugate base of avibactam, obtained by deprotonation of the sulfo group. It is a conjugate base of an avibactam.
IUPAC name: [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES: N=C([O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
SELFIES: [N][=C][Branch1][C][O-1][C@@H1][C][C][C@@H1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/p-1/t4-,5+/m1/s1
Topological polar surface area: 141.0
XLogP: -1.9
The molecule is a flavone C-glycoside that is luteolin substituted by a 2'-O-alpha-L-rhamnopyranosyl-(1''->2')-alpha-L-arabinopyranosyl residue at position 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone and a disaccharide derivative. It derives from a luteolin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxychromen-4-one
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@H1][Ring1][Branch2][C][=C][Branch1][C][O][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C26H28O14/c1-8-19(32)22(35)23(36)26(38-8)40-25-20(33)14(31)7-37-24(25)18-13(30)6-16-17(21(18)34)12(29)5-15(39-16)9-2-3-10(27)11(28)4-9/h2-6,8,14,19-20,22-28,30-36H,7H2,1H3/t8-,14-,19-,20-,22+,23+,24-,25+,26-/m0/s1
Topological polar surface area: 236.0
XLogP: -1.2