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Velutin

PubChem CID: 5464381

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Compound Synonyms Velutin, 25739-41-7, Flavoyadorigenin B, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one, UNII-CT1Q4E0I0W, CT1Q4E0I0W, Luteolin 7,3'-dimethyl ether, 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one, 4',5-dihydroxy-3',7-dimethoxyflavone, 3',7-DIMETHYLLUTEOLIN, CHRYSOERIOL 7-METHYL ETHER, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-, LUTEOLIN 3',7-DIMETHYL ETHER, 5,4'-dihydroxy-7,3'-dimethoxyflavone, DR 9606128, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methyoxyphenyl)-7-methoxy-, FLAVONE, 4',5-DIHYDROXY-3',7-DIMETHOXY-, MFCD20260863, CHEMBL508292, SCHEMBL5804380, BDBM84983, EX-A8002F, DTXSID90180421, CHEBI:177047, HY-N1098, AC8414, LMPK12111053, AKOS032948465, DA-78860, FV159582, MS-24605, SY252776, CS-0016385, NS00134230, Q15427946, 5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles COcccO)ccc6)occc6=O)))cccccc6)OC)))O
Heavy Atom Count 23.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 476.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q72547
Iupac Name 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.0
Gsk 4 400 Rule True
Molecular Formula C17H14O6
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key ROCUOVBWAWAQFD-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1176470588235294
Logs -3.856
Rotatable Bond Count 3.0
Logd 2.835
Synonyms 4',5-dihydroxy-3',7-dimethoxyflavone, velutin, velutin(4,5-dihydroxy-3',7-dimethoxyflavone)
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Velutin
Prediction Hob Swissadme 0.0
Exact Mass 314.079
Formal Charge 0.0
Monoisotopic Mass 314.079
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 314.29
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 -3.472499208695652
Inchi InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3
Smiles COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids