Isounonal
PubChem CID: 194004
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| Compound Synonyms | Isounonal, 55743-12-9, 5,7-Dihydroxy-6-methyl-4-oxo-2-phenyl-4H-chromene-8-carbaldehyde, 5,7-dihydroxy-6-methyl-4-oxo-2-phenylchromene-8-carbaldehyde, 8-Formyl-5,7-dihydroxy-6-methylflavone, DTXSID50204293, 4H-1-Benzopyran-8-carboxaldehyde, 5,7-dihydroxy-6-methyl-4-oxo-2-phenyl-, CHEMBL299227, DTXCID50126784, CHEBI:187812, LMPK12110177, AKOS030553704, AK-693/21169005 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | O=CccO)cC)ccc6occc6=O)))cccccc6))))))))))O |
| 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 | 479.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-6-methyl-4-oxo-2-phenylchromene-8-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | TXZFBUWNWNHMCS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isounonal |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=O, cO, coc |
| Compound Name | Isounonal |
| Exact Mass | 296.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 296.27 |
| 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/C17H12O5/c1-9-15(20)11(8-18)17-14(16(9)21)12(19)7-13(22-17)10-5-3-2-4-6-10/h2-8,20-21H,1H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)C=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
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