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Quercetin 7,3',4'-trimethyl ether

PubChem CID: 5748558

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Compound Synonyms 6068-80-0, Quercetin 7,3',4'-trimethyl ether, 3',4',7-TRIMETHOXYQUERCETIN, 3',4',7-Trimethylquercetin, 347TRIMETHOXYQUERCETIN, 3,5-Dihydroxy-7,3',4'-trimethoxyflavone, 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one, 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one, CHEBI:70024, 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-Benzopyran-4-one, SCHEMBL1250547, CHEMBL1689343, DTXSID00976115, HY-N7641, LMPK12112658, Quercetin 3',4',7-trimethyl ether, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-, DA-49496, MS-25272, 3,5-dihydroxy-3',4',7-trimethoxyflavone, CS-0134915, G18089, Q27138366
Topological Polar Surface Area 94.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 532.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q28731
Iupac Name 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one
Prediction Hob 1.0
Xlogp 2.5
Molecular Formula C18H16O7
Prediction Swissadme 0.0
Inchi Key OEEUHNAUMMATJT-UHFFFAOYSA-N
Fcsp3 0.1666666666666666
Logs -3.923
Rotatable Bond Count 4.0
Logd 2.658
Compound Name Quercetin 7,3',4'-trimethyl ether
Prediction Hob Swissadme 0.0
Exact Mass 344.09
Formal Charge 0.0
Monoisotopic Mass 344.09
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 344.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -3.7971778
Inchi InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3
Smiles COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0