8-Hydroxy-5,6,7,3',4',5'-hexamethoxyflavone
PubChem CID: 15224755
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| Compound Synonyms | 8-Hydroxy-5,6,7,3',4',5'-hexamethoxyflavone, LMPK12111492, 8-hydroxy-5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one, 135010-80-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COccOC))cccc6OC))))ccc=O)cco6)cO)ccc6OC)))OC)))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O9 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | OQDRNXWYFPDFEO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 8-hydroxy-5,6,7,3',4',5'-hexamethoxyflavone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 8-Hydroxy-5,6,7,3',4',5'-hexamethoxyflavone |
| Exact Mass | 418.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.4 |
| 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/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-18(30-12)16(23)20(28-5)21(29-6)19(15)27-4/h7-9,23H,1-6H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)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 Ageratum Conyzoides (Plant) Rel Props:Reference:ISBN:9788172361792