4',6''-Diacetyl puerarin
PubChem CID: 11968412
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| Compound Synonyms | 4',6''-Diacetyl puerarin, CHEBI:229013, [(2R,3S,4R,5R,6R)-6-[2-(4-acetyloxyphenyl)-7-hydroxy-4-oxo-2,3-dihydrochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-6-[2-(4-acetyloxyphenyl)-7-hydroxy-4-oxo-2,3-dihydrochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C25H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWDZHNODMVBAFZ-AYXSYUOHSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.086 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.84 |
| Compound Name | 4',6''-Diacetyl puerarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 502.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6517930666666674 |
| Inchi | InChI=1S/C25H26O11/c1-11(26)33-10-19-21(30)22(31)23(32)25(36-19)20-16(28)8-7-15-17(29)9-18(35-24(15)20)13-3-5-14(6-4-13)34-12(2)27/h3-8,18-19,21-23,25,28,30-32H,9-10H2,1-2H3/t18?,19-,21-,22+,23-,25-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C2=C(C=CC3=C2OC(CC3=O)C4=CC=C(C=C4)OC(=O)C)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients