4H-1-Benzopyran-4-one, 6,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-
PubChem CID: 5488683
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| Compound Synonyms | Prosogerin E, 79492-73-2, 4H-1-Benzopyran-4-one, 6,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-, 6,7-Dihydroxy-3',4',5'-trimethoxyflavone, SCHEMBL1777839, DTXSID60229715, LMPK12110069 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6OC)))OC))))ccc=O)cco6)cccc6)O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | COJGTOWPKOSQSC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | prosogerin e, prosogerin e (6,7-dihydroxy-3',4',5'-trimethoxyflavone) |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 4H-1-Benzopyran-4-one, 6,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)- |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| 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/C18H16O7/c1-22-16-4-9(5-17(23-2)18(16)24-3)14-7-11(19)10-6-12(20)13(21)8-15(10)25-14/h4-8,20-21H,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=CC(=C(C=C3O2)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 Prosopis Cineraria (Plant) Rel Props:Reference:ISBN:9788172363178