7,2'-Dihydroxy-4',5'-methylenedioxyisoflavan
PubChem CID: 91820221
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| Compound Synonyms | CHEMBL4647254, 7,2'-dihydroxy-4',5'-methylenedioxyisoflavan |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSVCGRYSLOYOMZ-JTQLQIEISA-N |
| Fcsp3 | 0.25 |
| Logs | -3.494 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.066 |
| Compound Name | 7,2'-Dihydroxy-4',5'-methylenedioxyisoflavan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.723211742857142 |
| Inchi | InChI=1S/C16H14O5/c17-11-2-1-9-3-10(7-19-14(9)4-11)12-5-15-16(6-13(12)18)21-8-20-15/h1-2,4-6,10,17-18H,3,7-8H2/t10-/m0/s1 |
| Smiles | C1[C@@H](COC2=C1C=CC(=C2)O)C3=CC4=C(C=C3O)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients