3,4-Dihydro-2,2-dimethyl[3,6'-bi-2H-1-benzopyran]-5',7-diol, 9CI
PubChem CID: 4484952
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| Compound Synonyms | 3,4-Dihydro-2,2-dimethyl[3,6'-bi-2H-1-benzopyran]-5',7-diol, 9CI |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | Phytoalexin from Phaseolus vulgaris (kidney bean), other Phaseolus subspecies and Glycyrrhiza glabra (licorice). Phaseollinisoflavan is found in many foods, some of which are green bean, yellow wax bean, herbs and spices, and common bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Xlogp | 3.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoisoflavonoids |
| Molecular Formula | C20H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UUJBHSNXZMGYBT-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-)-Phaseollinisoflavan, 3,4-Dihydro-2,2-dimethyl[3,6'-bi-2H-1-benzopyran]-5',7-diol, 9CI, Phaseolinisoflavan, 3,4-dihydro-2,2-Dimethyl[3,6'-bi-2H-1-benzopyran]-5',7-diol, 9ci, Phaseollin, Phaseollinisoflavan |
| Compound Name | 3,4-Dihydro-2,2-dimethyl[3,6'-bi-2H-1-benzopyran]-5',7-diol, 9CI |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.605831200000001 |
| Inchi | InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C=C(C=C4)O)OC3)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Pyranoisoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all