Mrv1533004261507162D          

 23 25  0  0  0  0            999 V2000
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   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM065309

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)14-12(18)7-11(22-2)8-13(14)23-17/h3-8,18,20H,1-2H3

> <INCHI_KEY>
KZBAXKKOXPLOBX-UHFFFAOYSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.293

> <EXACT_MASS>
314.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.854013077175523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.7516528976666663

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.318607256294545

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1510949126539325

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8564628618097627

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
83.8459

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempferol 7,4'-dimethyl ether

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5-Dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-benzopyrone

> <CAS>
15486-33-6

> <SYNONYMS>
'15486-33-6; 1H-imidazole, 2-ethyl-5-methyl-; 239-513-1; 2758942; 3,5-Dihydroxy-4',7-dimethoxyflavone; 3,5-Dihydroxy-7,4'-dimethoxyflavone; 3,5-Dihydroxy-7-methoxy-2-(4-methoxy-phenyl)-chrom; 3,5-DIHYDROXY-7-METHOXY-2-(4-METHOXY-PHENYL)-CHROMEN-4-ONE; 3,5-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-benzopyrone; 3,5-Dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one; 3,5-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-chromen-4-one; 3,5-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one; 4H-1-Benzopyran-4-one, 3,5-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-; 7,4'-dimethylkaempferol; en-4-one; kaempferol 7,4'-dimethyl ether; [15486-33-6]

$$$$