(3R)-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one
PubChem CID: 122182392
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| Compound Synonyms | CHEMBL3594088 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYOZGBMNTWCNDD-SNVBAGLBSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.646 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.099 |
| Compound Name | (3R)-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-2,3-dihydrochromen-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 | -3.7658027565217393 |
| Inchi | InChI=1S/C17H16O6/c1-22-13-7-12-14(17(21)16(13)20)15(19)10(8-23-12)6-9-2-4-11(18)5-3-9/h2-5,7,10,18,20-21H,6,8H2,1H3/t10-/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC[C@H](C2=O)CC3=CC=C(C=C3)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