(3R,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol
PubChem CID: 25202196
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| Compound Synonyms | (3R,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol, (3R,4R)-4'-Methoxyisoflavan-2',4,7-triol, (3R,4R)-3-(2-hydroxy-4-methoxyphenyl)chromane-4,7-diol, (3R,4R)-DMI, CHEBI:72646, 7,2'-Dihydroxy-4'-methoxy-isoflavanol, Q27140044, (3R,4R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C16H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZBBUYKPTHDZHF-BBRMVZONSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.153 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.984 |
| Compound Name | (3R,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0712109428571432 |
| Inchi | InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16-/m0/s1 |
| Smiles | COC1=CC(=C(C=C1)[C@@H]2COC3=C([C@@H]2O)C=CC(=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients