5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone
PubChem CID: 44259872
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| Compound Synonyms | 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone, 6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one, 6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-(1,3)dioxolo(4,5-g)chromen-8-one, SCHEMBL17938762, CHEBI:188082, LMPK12113020, 3-methoxy-6,7-methylenedioxy-5,3' ,4'-trihydroxyflavone, 36284-99-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cO)ccc6)OCO5)))))))))cccccc6)O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Description | 5,3',4'-trihydroxy-3-methoxy-6,7-methylenedioxyflavone is a member of the class of compounds known as 3-o-methylated flavonoids. 3-o-methylated flavonoids are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Thus, 5,3',4'-trihydroxy-3-methoxy-6,7-methylenedioxyflavone is considered to be a flavonoid lipid molecule. 5,3',4'-trihydroxy-3-methoxy-6,7-methylenedioxyflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5,3',4'-trihydroxy-3-methoxy-6,7-methylenedioxyflavone can be found in spinach, which makes 5,3',4'-trihydroxy-3-methoxy-6,7-methylenedioxyflavone a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC3OCOC3CC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc3c(cc12)OCO3 |
| Inchi Key | BBZORTSKYSEICL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 5,3',4'-Trihydroxy-3-methoxy-6:7-methylenedioxyflavone, 5,3',4'-trihydroxy-3-methoxy-6,7-methylenedioxyflavone |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, c=O, cO, cOC, coc |
| Compound Name | 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone |
| Exact Mass | 344.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 344.3 |
| 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/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3 |
| Smiles | COC1=C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=CC(=C(C=C4)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all