Ageconyflavone A
PubChem CID: 10089586
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| Compound Synonyms | Ageconyflavone A, 3',4'-Methylenedioxy-5,6,7-trimethoxyflavone, 106636-80-0, AgeconyflavoneA, LMPK12111248, 5,6,7-trimethoxy-3',4'-methylenedioxyflavone, 2-(1,3-benzodioxol-5-yl)-5,6,7-trimethoxychromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccoccc=O)c6cc%10OC)))OC))))))cccccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-5,6,7-trimethoxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H16O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 |
| Inchi Key | UWMIBQBUKOVZNB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 5,6,7-trimethoxy-3’,4’-methylenedioxyflavone (ageconyflavone a), ageconyflavone a |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | Ageconyflavone A |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| 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/C19H16O7/c1-21-16-8-15-17(19(23-3)18(16)22-2)11(20)7-13(26-15)10-4-5-12-14(6-10)25-9-24-12/h4-8H,9H2,1-3H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)OC)OC |
| 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 Ageratum Conyzoides (Plant) Rel Props:Reference:ISBN:9788185042138