Quercetin 3,3',4'-trimethyl ether
PubChem CID: 5383438
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| Compound Synonyms | 14549-84-9, 5,7-Dihydroxy-3,3',4'-trimethoxyflavone, Quercetin 3,3',4'-trimethyl ether, NSC-168804, UNII-429X56Q8K5, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one, 429X56Q8K5, NSC 168804, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-, 5,7-Dihydroxy-3,3',4'-trimethoxy flavone, 2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-3-methoxy-chromen-4-one, DTXSID20163080, 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one, 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one, FLAVONE, 5,7-DIHYDROXY-3,3',4'-TRIMETHOXY-, NSC168804, 5,3',4'-trimethoxy flavone, CHEMBL350720, SCHEMBL1252875, DTXCID6085571, TWMBFWDMMIGYEO-UHFFFAOYSA-N, LMPK12112768, AKOS015963920, 2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-, Q27258520, 4H-1-Benzopyran-4-one,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-, 5,7-dihydroxy-3-methoxy-2-(3,4-dimethoxyphenyl)-4H-chromen-4-one |
|---|---|
| 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 | COcccccc6OC))))cocccO)ccc6c=O)c%10OC)))))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 | 532.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxychromen-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 | TWMBFWDMMIGYEO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | quercetin-3,3',4'-trimethyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Quercetin 3,3',4'-trimethyl ether |
| 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/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)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 Artemisia Roxburghiana (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145