5-Hydroxy-8-methoxy-6,7-methylenedioxyisoflavan-4-ol
PubChem CID: 14630594
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| Compound Synonyms | Lapathinol, 5-Hydroxy-8-methoxy-6,7-methylenedioxyisoflavan-4-ol, LMPK12080059 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CC4CCCC4CC3C2)CC1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COccOCCCc6ccc%10OCO5)))))O)))O))cccccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC(C2COC3CC4OCOC4CC3C2)CC1 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-7-phenyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromene-8,9-diol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3cc4c(cc3C2)OCO4)cc1 |
| Inchi Key | ZMBBHXKABSUVRA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lapathinol |
| Esol Class | Soluble |
| Functional Groups | CO, c1cOCO1, cO, cOC |
| Compound Name | 5-Hydroxy-8-methoxy-6,7-methylenedioxyisoflavan-4-ol |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H16O6/c1-20-16-14-11(13(19)15-17(16)23-8-22-15)12(18)10(7-21-14)9-5-3-2-4-6-9/h2-6,10,12,18-19H,7-8H2,1H3 |
| Smiles | COC1=C2C(=C(C3=C1OCO3)O)C(C(CO2)C4=CC=CC=C4)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
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