3,6,7-Trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromone
PubChem CID: 15817847
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| Compound Synonyms | ISOHAMNETIN:3'-METHOXY-3,4',5,7-TETRAHYDRO-XY-FLAVONE, SCHEMBL14259665, AKOS015963364, AC-19594, AC-34924, A827423, 3,6,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromone, 3,6,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one, Isorhamnetin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6O))))cocccO)ccc6c=O)c%10O)))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | KQBHOMRPRBEQFF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isohamnetin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 3,6,7-Trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromone |
| Exact Mass | 316.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.26 |
| 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/C16H12O7/c1-22-13-4-7(2-3-9(13)17)16-15(21)14(20)8-5-10(18)11(19)6-12(8)23-16/h2-6,17-19,21H,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=CC(=C(C=C3O2)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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