3,4-Dihydro-5'-methoxy-2',2'-dimethyl[3,6'-bi-2H-1-benzopyran]-7-ol
PubChem CID: 44257509
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| Compound Synonyms | 49594-01-6, 2'-O-Methylphaseollinisoflavan, 3,4-Dihydro-5'-methoxy-2',2'-dimethyl(3,6'-bi-2H-1-benzopyran)-7-ol, 3,4-Dihydro-5'-methoxy-2',2'-dimethyl[3,6'-bi-2H-1-benzopyran]-7-ol, SCHEMBL21065395, DTXSID201161025, LMPK12080015, 3,4-Dihydro-5a(2)-methoxy-2a(2),2a(2)-dimethyl[3,6a(2)-bi-2H-1-benzopyran]-7-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccccc6C=CCO6)C)C))))))))CCOccC6)cccc6)O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1COC2CCC(C3COC4CCCCC4C3)CC2C1 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(5-methoxy-2,2-dimethylchromen-6-yl)-3,4-dihydro-2H-chromen-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O4 |
| Scaffold Graph Node Bond Level | C1=Cc2cc(C3COc4ccccc4C3)ccc2OC1 |
| Inchi Key | CSEWDTXNCZLZIW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2'-o-methylphaseolinisoflavan, 2'-o-methylphaseollidinisoflavan, 2-o-methylphaseollinisoflavan |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC |
| Compound Name | 3,4-Dihydro-5'-methoxy-2',2'-dimethyl[3,6'-bi-2H-1-benzopyran]-7-ol |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22O4/c1-21(2)9-8-17-18(25-21)7-6-16(20(17)23-3)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2OC)C3CC4=C(C=C(C=C4)O)OC3)C |
| 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 Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279