2'-Hydroxy-3',4',7-trimethoxyisoflavan
PubChem CID: 5319689
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| Compound Synonyms | 2'-hydroxy-3',4',7-trimethoxyisoflavan |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethoxy-6-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLHQCBJSTMDZQA-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.638 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.389 |
| Compound Name | 2'-Hydroxy-3',4',7-trimethoxyisoflavan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9583755565217396 |
| Inchi | InChI=1S/C18H20O5/c1-20-13-5-4-11-8-12(10-23-16(11)9-13)14-6-7-15(21-2)18(22-3)17(14)19/h4-7,9,12,19H,8,10H2,1-3H3 |
| Smiles | COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients