Mrv0541 02241212092D          

 29 31  0  0  0  0            999 V2000
    4.6308    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    0.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000219

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3

> <INCHI_KEY>
CHXSDKWBSFDZEU-UHFFFAOYSA-N

> <FORMULA>
C21H22O8

> <MOLECULAR_WEIGHT>
402.3946

> <EXACT_MASS>
402.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.75918839005053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.0450318116666657

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.142935612696577

> <JCHEM_POLAR_SURFACE_AREA>
81.68000000000002

> <JCHEM_REFRACTIVITY>
106.0058

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexamethylquercetagetin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000219

> <GENERIC_NAME>
3-Methoxysinensetin

$$$$