(3R)-5,7-dihydroxy-3-[(3-hydroxy-4-methoxy-phenyl)methyl]chroman-4-one
PubChem CID: 638295
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3594087, (3R)-5,7-dihydroxy-3-[(3-hydroxy-4-methoxy-phenyl)methyl]chroman-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIBOONWRYQFYQJ-SNVBAGLBSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.811 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.775 |
| Compound Name | (3R)-5,7-dihydroxy-3-[(3-hydroxy-4-methoxy-phenyl)methyl]chroman-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.917002756521739 |
| Inchi | InChI=1S/C17H16O6/c1-22-14-3-2-9(5-12(14)19)4-10-8-23-15-7-11(18)6-13(20)16(15)17(10)21/h2-3,5-7,10,18-20H,4,8H2,1H3/t10-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@@H]2COC3=CC(=CC(=C3C2=O)O)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