7,8,3'-Trihydroxy-2',4'-dimethoxyisoflavan
PubChem CID: 44257513
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| Compound Synonyms | 8-Demethylduartin, 7,8,3'-Trihydroxy-2',4'-dimethoxyisoflavan, (3S)-8-demethylduartin, CHEMBL1089730, SCHEMBL10724662, LMPK12080039, 3',7,8-trihydroxy-2',4'-dimethoxyisoflavan |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | FKSLFBLGVHYQCL-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | 7,8,3'-Trihydroxy-2',4'-dimethoxyisoflavan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-7,8-diol |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.6082019565217394 |
| Inchi | InChI=1S/C17H18O6/c1-21-13-6-4-11(17(22-2)15(13)20)10-7-9-3-5-12(18)14(19)16(9)23-8-10/h3-6,10,18-20H,7-8H2,1-2H3 |
| Smiles | COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)O)OC2)OC)O |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H18O6 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients