7,8-Dimethoxy-3',4'-methylenedioxyisoflavone
PubChem CID: 14018712
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| Compound Synonyms | 7,8-Dimethoxy-3',4'-methylenedioxyisoflavone, CHEBI:196328, LMPK12050146, 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one, 98668-61-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccOC))cccc6occc6=O))cccccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-7,8-dimethoxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 |
| Inchi Key | CWWOTSCQLMYLDQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 7,8-dimethoxy-3',4'-methylenedioxy isoflavone, 7,8-dimethoxy-3',4'-methylenedioxyisoflavone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | 7,8-Dimethoxy-3',4'-methylenedioxyisoflavone |
| Exact Mass | 326.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.3 |
| 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 |
| Inchi | InChI=1S/C18H14O6/c1-20-14-6-4-11-16(19)12(8-22-17(11)18(14)21-2)10-3-5-13-15(7-10)24-9-23-13/h3-8H,9H2,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)OC |
| 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 Calopogonium Mucunoides (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042138