Mrv0541 02241210502D          

 28 29  0  0  0  0            999 V2000
   -4.2872    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    1.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -1.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014079

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+

> <INCHI_KEY>
GCCMDTDROAUVAS-FNORWQNLSA-N

> <FORMULA>
C22H26O6

> <MOLECULAR_WEIGHT>
386.4382

> <EXACT_MASS>
386.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52038250009406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.470913157000001

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.32063245989545

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.292153405072815

> <JCHEM_PKA_STRONGEST_BASIC>
-4.232783924684626

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
108.4873

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014079

> <GENERIC_NAME>
Isogingerenone B

$$$$