(3R)-5-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7,8-dimethoxy-2,3-dihydrochromen-4-one
PubChem CID: 122182394
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| Compound Synonyms | CHEMBL3594091 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-5-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7,8-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OFVGXENPZWDWKV-LLVKDONJSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.869 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.839 |
| Compound Name | (3R)-5-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7,8-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.051382861538462 |
| Inchi | InChI=1S/C19H20O7/c1-23-14-5-4-10(7-12(14)20)6-11-9-26-19-16(17(11)22)13(21)8-15(24-2)18(19)25-3/h4-5,7-8,11,20-21H,6,9H2,1-3H3/t11-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@@H]2COC3=C(C2=O)C(=CC(=C3OC)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bellevalia Eigii (Plant) Rel Props:Source_db:cmaup_ingredients