HYPOLAETIN 8-O-beta-D-GLUCURONIDE
PubChem CID: 14887605
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| Compound Synonyms | Hypolaetin 8-glucuronide, SNF5N3QC4V, Hypolaetin 8-o-glucuronide, 8-Hydroxyluteolin 8-glucuronide, Hypolaetin 8-O-beta-D-glucuronide, 56324-52-8, (2S,3S,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl beta-D-glucopyranosiduronic acid, beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl, UNII-SNF5N3QC4V, CHEMBL512433, HYPOLAETIN 8-O-.BETA.-D-GLUCURONIDE, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-8-YL, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-8-YL .BETA.-D-GLUCOPYRANOSIDURONIC ACID |
|---|---|
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H18O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVMDSEFJGKQBKJ-ZUGPOPFOSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.223 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.341 |
| Compound Name | HYPOLAETIN 8-O-beta-D-GLUCURONIDE |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.075 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.644379694117648 |
| Inchi | InChI=1S/C21H18O13/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)17(18(13)32-12)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-24,26-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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