Mrv1652303192001543D          

 32 34  0  0  0  0            999 V2000
   -6.3384    2.5415   -2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    2.0415   -2.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -3.4777   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9509    2.8340   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    0.3128   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    1.0369   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.1663   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.4514    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969    0.0205   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -2.2254    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    0.3564   -3.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    1.2088   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -1.8028    4.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    0.4582    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740    1.8387   -1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -2.0085   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    0.4456   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -1.8180    1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.1250   -3.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -2.1951    3.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.0368    4.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    0.1011    3.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.0740    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    1.5543   -2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.6731    3.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.0289    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214    1.4438   -4.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -2.9700    3.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.6271    5.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    0.4476    4.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    2.3247   -2.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -0.6617    0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  2  3  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  2  0  0  0  0
 19 24  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 25  2  0  0  0  0
 21 29  1  0  0  0  0
 22 25  1  0  0  0  0
 22 30  2  0  0  0  0
 23 32  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000744

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C(C\C=C(/C)CCC=C(C)C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-21(29)25-22(30)14-23(32-26(18)25)17-9-11-19(27)24(12-17)31-4/h6,8-9,11-14,27-29H,5,7,10H2,1-4H3/b16-8+

> <INCHI_KEY>
PPYVSZXPYMTRKN-LZYBPNLTSA-N

> <FORMULA>
C26H28O6

> <MOLECULAR_WEIGHT>
436.504

> <EXACT_MASS>
436.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5591358749978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.937299142333334

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.099461577224082

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4091184819632945

> <JCHEM_PKA_STRONGEST_BASIC>
-4.776260593700771

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
127.42249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000744

> <GENERIC_NAME>
Cannflavin C

$$$$