5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone
PubChem CID: 44259873
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| Compound Synonyms | 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone, 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone, 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-(1,3)dioxolo(4,5-g)chromen-8-one, 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one, DDMDF CPD, SCHEMBL1114843, CHEBI:140081, LMPK12113021, 93078-84-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cO)ccc6)OCO5)))))))))cccccc6)OC)))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC3OCOC3CC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc3c(cc12)OCO3 |
| Inchi Key | QDUQFPNXGXDSQJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | DDMDF CPD, 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone, 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cO, cOC, coc |
| Compound Name | 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone |
| Kingdom | Organic compounds |
| Exact Mass | 358.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 358.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H14O8/c1-22-10-5-8(3-4-9(10)19)16-18(23-2)15(21)13-11(26-16)6-12-17(14(13)20)25-7-24-12/h3-6,19-20H,7H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C4=C(C=C3O2)OCO4)O)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:ISBN:9788172363130