3,5-Dihydroxy-6,7,8-trimethoxyflavone
PubChem CID: 5379262
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| Compound Synonyms | 14221-65-9, 3,5-Dihydroxy-6,7,8-trimethoxyflavone, 3,5-Dihydroxy-6,7,8-trimethoxy-2-phenyl-4H-1-benzopyran-4-one, 3,5-Dihydroxy-6,7,8-trimethoxy-2-phenyl-4H-chromen-4-one, 3,5-dihydroxy-6,7,8-trimethoxy-2-phenylchromen-4-one, 4H-1-Benzopyran-4-one, 3,5-dihydroxy-6,7,8-trimethoxy-2-phenyl-, Flavone, 3,5-dihydroxy-6,7,8-trimethoxy-, MLS000876763, MEGxp0_000856, CHEMBL1416487, ACon1_000049, TYZXGIOTNSBKDB-UHFFFAOYSA-, DTXSID50161973, TYZXGIOTNSBKDB-UHFFFAOYSA-N, HMS2271C05, LMPK12113295, NCGC00168843-01, SMR000440558, BRD-K66201857-001-01-2, 3,5-Dihydroxy-6,7,8-trimethoxy-2-phenyl-4H-chromen-4-one #, InChI=1/C18H16O7/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3 |
|---|---|
| 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 | Flavonols |
| Deep Smiles | COccOC))cOC))ccc6occccccc6))))))cc6=O))O))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-6,7,8-trimethoxy-2-phenylchromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | TYZXGIOTNSBKDB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3',5-dihydroxy-6,7,8-trimethoxy-flavone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 3,5-Dihydroxy-6,7,8-trimethoxyflavone |
| 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/c1-22-16-12(20)10-11(19)13(21)14(9-7-5-4-6-8-9)25-15(10)17(23-2)18(16)24-3/h4-8,20-21H,1-3H3 |
| Smiles | COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC=CC=C3)O)OC)OC |
| 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 Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279