8-Hydroxygenistein
PubChem CID: 5492944
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| Compound Synonyms | 8-Hydroxygenistein, 13539-27-0, 8'-HYDROXYGENISTEIN, 5,7,8-trihydroxy-3-(4-hydroxyphenyl)chromen-4-one, 5,7,8-Trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one, BRN 1294503, 4',5,7,8-Tetrahydroxyisoflavone, Isoflavone, 4',5,7,8-tetrahydroxy-, 3-(4-Hydroxyphenyl)-5,7,8-trihydroxy-4H-1-benzopyran-4-one, SCHEMBL572094, DTXSID40159329, 4H-1-Benzopyran-4-one, 3-(4-hydroxyphenyl)-5,7,8-trihydroxy-, FH65340, 5,7,8-Trihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6))ccoccc6=O))cO)ccc6O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Description | 8-hydroxygenistein is a member of the class of compounds known as isoflavones. Isoflavones are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. 8-hydroxygenistein is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 8-hydroxygenistein can be found in a number of food items such as scarlet bean, mung bean, lima bean, and adzuki bean, which makes 8-hydroxygenistein a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,8-trihydroxy-3-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKZCRGBCWBCSNJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4',5,7,8-Tetrahydroxyisoflavone, 5,7,8-Trihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 9CI, 5,7,8,4'-Tetrahydroxyisoflavone, 8-Hydroxygenistein, 8-hydroxygenistein |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 8-Hydroxygenistein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 286.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.070091323809524 |
| Inchi | InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-15-12(13(9)19)10(17)5-11(18)14(15)20/h1-6,16-18,20H |
| Smiles | C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phaseolus Lunatus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vigna Umbellata (Plant) Rel Props:Source_db:fooddb_chem_all