Mrv0541 02241216452D          

 27 29  0  0  0  0            999 V2000
    1.0309   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    2.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    3.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -3.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -2.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011330

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)18(25-3)16(22)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3

> <INCHI_KEY>
QCOSAYZZNVASNN-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.714967093566294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.3795693926666672

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.364121924630522

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.62905382525427

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240486039062486

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
96.7858

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hymenoxin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011330

> <GENERIC_NAME>
Hymenoxin

$$$$