4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan
PubChem CID: 44257507
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| Compound Synonyms | 2'-O-Methylphaseollidinisoflavan, 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan, CHEBI:175318, LMPK12080007, 3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccccc6CC=CC)C)))))O))))CCOccC6)cccc6)O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from stems of Vigna unguiculata as a phytoalexin. 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan is found in pulses and cowpea. |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O4 |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3ccccc3C2)cc1 |
| Inchi Key | ZEJRFMCOSHZBRD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2'-O-Methylphaseollidinisoflavan, 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan, 2-o-methylphaseollidinisoflavan |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan |
| Kingdom | Organic compounds |
| Exact Mass | 340.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1OC)C2CC3=C(C=C(C=C3)O)OC2)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2'-O-methylated isoflavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:fooddb_chem_all