3,7,8,3',4'-Pentahydroxyflavone
PubChem CID: 15560442
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| Compound Synonyms | Melanoxetin, 3,7,8,3',4'-Pentahydroxyflavone, 489-58-7, SCHEMBL34972, CHEMBL3824026, 7,8,3',4'- Tetrahydroxyflavonol, LMPK12111605, PMID27841045-Compound-155, FP65316, 2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxychromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | Occcccc6O))))coccO)cO)ccc6c=O)c%10O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | RHTZDFORBKRGQU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | melanoxetin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | 3,7,8,3',4'-Pentahydroxyflavone |
| Exact Mass | 302.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 302.23 |
| 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/C15H10O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,16-18,20-21H |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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