Daidzein-7-o-glucuronide
PubChem CID: 11316354
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| Compound Synonyms | daidzein-7-o-glucuronide, Daidzein 7-O-glucuronide, 38482-80-3, (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid, (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid, 18524-03-3, SCHEMBL13279869, CHEBI:166642, DTXSID001347192, HY-N8841, AKOS027447497, MF16377, CS-0149155, Q27459098, 3-(4-Methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl b-D-glucuronic acid, 7-Hydroxy-4'-methoxyisoflavone-7-O-b-D-glucuronide, Formononetin-7 -O-Glucuronide, Biochanin B-7-O-b-D-glucuronide, D75 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMIBOZXVZLENRZ-ZFORQUDYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.318 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.319 |
| Compound Name | Daidzein-7-o-glucuronide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.695548883870968 |
| Inchi | InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients