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Kaempferol 3,7,4'-trimethyl ether

PubChem CID: 5468749

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Compound Synonyms 15486-34-7, Kaempferol 3,7,4'-trimethyl ether, kaempferol-3,7,4'-trimethyl ether, 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one, Kaempferol trimethylether, Kaempferol-3,7,4'-trimethylether, 5-Hydroxy-3,7,4'-trimethoxyflavone, 7-Trimethylkaempferol, Kaempferol 3,7,4'-Trimethylether, CHEMBL77686, 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 5-Hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 5-Hydroxy-3,4',7-trimethoxyflavone, EINECS 239-514-7, MFCD00017439, 5-Hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-4-benzopyrone, MEGxp0_001028, SCHEMBL4649968, ACon1_000906, DTXSID30165752, Kaempferol 3,4'-trimethyl ether, WSQWAMGRHJQANC-UHFFFAOYSA-N, HY-N3434, BDBM50464569, LMPK12112698, NSC675951, 4H-1-Benzopyran-4-one, 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)-, AKOS025287552, FK65525, NSC-675951, NCGC00169243-01, MS-24913, DB-043246, CS-0024223, NS00025031, G12069, Q63395673
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 74.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavonols
Deep Smiles COcccccc6))cocccOC))ccc6c=O)c%10OC)))))O
Heavy Atom Count 24.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 494.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P80457
Iupac Name 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.5
Gsk 4 400 Rule True
Molecular Formula C18H16O6
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key WSQWAMGRHJQANC-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1666666666666666
Logs -4.256
Rotatable Bond Count 4.0
Logd 3.006
Synonyms 5-hydroxy-3,7,4'-trimethoxyflavone, flavone, 5-hydroxy-3,7,4'-trimethoxy
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Kaempferol 3,7,4'-trimethyl ether
Prediction Hob Swissadme 0.0
Exact Mass 328.095
Formal Charge 0.0
Monoisotopic Mass 328.095
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 328.3
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
Esol -3.9445173333333328
Inchi InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3
Smiles COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids