Mrv0541 05061308082D          

 30 32  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    4.2868   -1.6500    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868    0.0000    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  2  0  0  0  0
 24 19  2  0  0  0  0
 24 21  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013502

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC(C)(C)C=C2)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-15(2)5-11-18-22(28)19-13-14-25(3,4)30-24(19)21(23(18)29)20(27)12-8-16-6-9-17(26)10-7-16/h5-10,12-14,26,28-29H,11H2,1-4H3/b12-8+

> <INCHI_KEY>
KRZGSPKDWYNTHE-XYOKQWHBSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.4709

> <EXACT_MASS>
406.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.51940224211968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-[5,7-dihydroxy-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-2H-chromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
6.2588197453333345

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.74459310092228

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.637166317120107

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9736353788410925

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
121.45589999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthohumol E

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013502

> <GENERIC_NAME>
Xanthohumol E

$$$$