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3,7-Di-O-methylquercetin

PubChem CID: 5280417

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Compound Synonyms 3,7-Di-O-methylquercetin, 2068-02-2, Quercetin 3,7-dimethyl ether, 3,7-Dimethylquercetin, 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone, 3,7-O-dimethylquercetin, 3',4',5-Trihydroxy-3,7-dimethoxyflavone, 5,3',4'-Trihydroxy-3,7-dimethoxyflavone, Quercetin 3,7-di-O-methyl ether, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-, V8R92XSR1M, CHEMBL164861, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one, CHEBI:18010, 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one, 3,7-Dimethoxy-5,3',4'-trihydroxyflavone, Flavone, 3',4',5-trihydroxy-3,7-dimethoxy-, DTHF, UNII-V8R92XSR1M, C01265, Quercetin-3,7-dimethylether, SCHEMBL828941, DTXSID40174734, HY-N1798, EINECS 218-187-4, BDBM50240897, LMPK12112731, AKOS025288164, FS-8747, PD119377, CS-0017651, NS00045988, 3'',4'',5-trihydroxy-3,7-dimethoxyflavone, Q27102757, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one, 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one #
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 105.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavonols
Deep Smiles COcccO)ccc6)occc6=O))OC)))cccccc6)O))O
Heavy Atom Count 24.0
Classyfire Class Flavonoids
Description Isolated from various plants including many Asteraceae [CCD]. 3,7-Dimethylquercetin is found in beer and grape wine.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 517.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P00747, Q9NPH5, Q28731, n.a.
Iupac Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT1720, NPT1606
Xlogp 2.8
Superclass Phenylpropanoids and polyketides
Subclass O-methylated flavonoids
Gsk 4 400 Rule True
Molecular Formula C17H14O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key LUJAXSNNYBCFEE-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1176470588235294
Logs -3.716
Rotatable Bond Count 3.0
Logd 2.701
Synonyms 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone, 3,7-Di-O-methylquercetin, 3,7-O-Dimethylquercetin, 3',4',5-Trihydroxy-3,7-dimethoxyflavone, 5,3',4'-Trihydroxy-3,7-dimethoxyflavone, DTHF, Quercetin 3,7-dimethyl ether, 3,7-Dimethoxy-5,3',4'-trihydroxyflavone, 3,7-dimethylquercetin, quercetin-3,7-dimethyl ether, quercetin-dimethyl-ether
Substituent Name 7-methoxyflavonoid-skeleton, 3-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3'-hydroxyflavonoid, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, 1,2-diphenol, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name 3,7-Di-O-methylquercetin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 330.074
Formal Charge 0.0
Monoisotopic Mass 330.074
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 330.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.5943437333333335
Inchi InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3
Smiles COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 7-O-methylated flavonoids
Np Classifier Superclass Flavonoids

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