Isoetin 5,7-dimethyl ether
PubChem CID: 44258304
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| Compound Synonyms | Isoetin 5,7-dimethyl ether, LMPK12110947, 2',4',5'-trihydroxy 5,7-dimethoxy flavone, 5,7-dimethoxy-2-(2,4,5-trihydroxyphenyl)chromen-4-one, 145194-17-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccOC))ccc6)occc6=O)))cccO)ccc6O)))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethoxy-2-(2,4,5-trihydroxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | WXKGXWMNWILBGO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2',4,5'-trihydroxy-5,7-dimethoxy flavone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Isoetin 5,7-dimethyl ether |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| 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/C17H14O7/c1-22-8-3-15(23-2)17-13(21)7-14(24-16(17)4-8)9-5-11(19)12(20)6-10(9)18/h3-7,18-20H,1-2H3 |
| Smiles | COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=C(C=C3O)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 Pedalium Murex (Plant) Rel Props:Reference:ISBN:9788172362461