Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside)
PubChem CID: 5282148
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| Compound Synonyms | Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside), 34232-17-2, CHEBI:28556, 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid, Biochanin A 7-O-beta-D-glucoside 6''-O-malonate, 5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside, Biochanin A 7-O-beta-D-glucoside-6''-O-malonate, CHEMBL3426810, DTXSID30415209, XB178881, Biochanin A 7-O-glucoside 6''-O-malonate, Q27103770 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C25H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRCBYTZZZFFKEN-RBZNUJCTSA-N |
| Fcsp3 | 0.32 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.122 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 532.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 532.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9343937473684223 |
| Inchi | InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients