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Quercetin pentamethyl ether

PubChem CID: 97332

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Compound Synonyms Quercetin pentamethyl ether, 1247-97-8, Pentamethylquercetin, Quercetin-3,5,7,3',4'-pentamethyl ether, Pentamethoxyquercetin, Penta-O-methylquercitin, 3,3',4',5,7-Pentamethoxyflavone, 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one, 3,5,7,3',4'-pentamethoxyflavone, NSC-115922, 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-, CHEMBL19032, V6J41K636O, 3,3`,4`,5,7-Pentamethoxyflavone, NSC-618936, Quercetin 3,5,7,3,4-pentamethyl ether, 3,5,7,3 inverted exclamation marka,4 inverted exclamation marka-Pentamethoxyflavone, QUERCETIN-3,5,7,3,4-PENTAMETHYLETHER, 3,5,7,3',4'-Pentamethyl ether, Pentamethyl querceton, MFCD01004607, NSC 115922, Spectrum_001718, Flavone, 3,3',4',5,7-pentamethoxy-, Quercetin-3,5,7,3',4'-pentamethylether, Quercetin 3,5,7,3',4'-pentamethyl ether, Spectrum2_001804, Spectrum3_001719, Spectrum4_001790, Spectrum5_000439, BSPBio_003338, KBioGR_002341, KBioSS_002198, MLS001048983, SPECTRUM1600075, UNII-V6J41K636O, SPBio_001787, SCHEMBL2286327, 3,4',5,7-Pentamethoxyflavone, KBio2_002198, KBio2_004766, KBio2_007334, KBio3_002558, DTXSID10154467, ALGDHWVALRSLBT-UHFFFAOYSA-N, HMS2268P21, HY-N7690, TUM-8437, 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-4h-1-benzopyran-4-one, 4H-1-Benzopyran-4-one,2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-, BDBM50404748, CCG-38450, Flavone,3',4',5,7-pentamethoxy-, LMPK12112772, NSC115922, NSC618936, STL512455, AKOS030487720, SDCCGMLS-0066841.P001, NCGC00095759-01, NCGC00095759-02, NCGC00178132-01, DA-77282, FP106314, MS-26004, SMR000386999, CS-0135217, E80655, AB00637125-07, Quercetin 3, 5, 7, 3', 4'-pentamethylether, AO-089/21207015, SR-01000758970, SR-01000758970-2, 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-chromen-4-one, 4H-1-Benzopyran-4-one,4-dimethoxyphenyl)-3,5,7-trimethoxy-, Quercetin-3,5,7,3',4'-pentamethyl ether, 3',5-Dihydoxy-4', 6,7-trimethoxyflavone
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 72.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavonols
Deep Smiles COcccOC))ccc6)occc6=O))OC)))cccccc6)OC)))OC
Heavy Atom Count 27.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 561.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q12791, Q01066, Q01062, B2RXH2, Q9NUW8, P00352, P02791, P28482, Q03164, P08684, Q96QE3, P39748, O89049, Q28731, Q9UNQ0, P33527, P17405, P43220, Q13526, P08183, Q9NR56, n.a.
Iupac Name 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT48, NPT50, NPT94, NPT282, NPT109, NPT1594, NPT668, NPT1422
Xlogp 3.2
Gsk 4 400 Rule True
Molecular Formula C20H20O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key ALGDHWVALRSLBT-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.25
Logs -4.712
Rotatable Bond Count 6.0
Logd 3.035
Synonyms quercetin pentamethyl ether, quercetin-pentamethyl ether
Esol Class Moderately soluble
Functional Groups c=O, cOC, coc
Compound Name Quercetin pentamethyl ether
Prediction Hob Swissadme 0.0
Exact Mass 372.121
Formal Charge 0.0
Monoisotopic Mass 372.121
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 372.4
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
Esol -3.8733311185185193
Inchi InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3
Smiles COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids