Mrv0541 05061312342D          

 33 35  0  0  0  0            999 V2000
    7.1447   -4.1250    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
    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
    7.8592   -1.2375    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    2.0625    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    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    5.7158    2.4750    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
    5.7158   -1.6500    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
    5.0013   -0.4125    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
    6.4302   -0.4125    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
    2.8579    0.8250    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
    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  6  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  2  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 11  2  0  0  0  0
 22 19  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 20  2  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
 32  5  1  0  0  0  0
 32 26  1  0  0  0  0
 33 21  1  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021243

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C(C(O)=C1CC=C(C)C)C1=C(CC=C(C)C)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O7/c1-13(2)6-8-16-23(30)18(12-20(29)26(16)32-5)25-17(9-7-14(3)4)24(31)22-19(28)10-15(27)11-21(22)33-25/h6-7,10-12,27-30H,8-9H2,1-5H3

> <INCHI_KEY>
ONBLHZQNAGITBB-UHFFFAOYSA-N

> <FORMULA>
C26H28O7

> <MOLECULAR_WEIGHT>
452.4963

> <EXACT_MASS>
452.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.00020822083553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2,5-dihydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.584715645000001

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.418843461917453

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.604878644817254

> <JCHEM_PKA_STRONGEST_BASIC>
-4.796159763158179

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
129.15949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heteroartonin A

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021243

> <GENERIC_NAME>
Heteroartonin A

$$$$