Mrv0541 05061312042D          

 28 30  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  2  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020530

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-17(25-3)19(26-4)16(22)20(27-5)18(15)28-13/h6-9,22H,1-5H3

> <INCHI_KEY>
XGOWVPRWNRKCSL-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60380021126386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
1.8754634486666661

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.547275581506998

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.562416000955788

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20999824250788

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
101.26809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020530

> <GENERIC_NAME>
7-Hydroxy-3',4',5,6,8-pentamethoxyflavone

$$$$