2',7-Dihydroxy-4',5'-dimethoxyisoflavone
PubChem CID: 5316763
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| Compound Synonyms | 2',7-Dihydroxy-4',5'-dimethoxyisoflavone, 21533-90-4, 7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one, 7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-one, 7-Hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-1-benzopyran-4-one, CHEMBL430186, SCHEMBL17938790, CHEBI:175022, DTXSID501341587, XD161575, 7,2'-dihydroxy-4',5'-dimethoxyisoflavone |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYOJEKMKWXYOEQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.535 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.67 |
| Compound Name | 2',7-Dihydroxy-4',5'-dimethoxyisoflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.125999208695653 |
| Inchi | InChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8,18-19H,1-2H3 |
| Smiles | COC1=C(C=C(C(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all