Mrv0541 05061307342D          

 31 34  0  0  0  0            999 V2000
    3.3583   -2.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -0.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.9450    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
   -0.7145    2.0625    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
    3.0761   -1.5770    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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 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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 13  2  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 17  2  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  2  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 30 22  1  0  0  0  0
 31 21  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028213

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1(C)OC2=CC3=C(C(=O)CC(O3)C3=C(O)C=C(O)C=C3)C(O)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,20,26-27,29H,4,9,12H2,1-3H3

> <INCHI_KEY>
FBVQKNJIYRJQBU-UHFFFAOYSA-N

> <FORMULA>
C25H26O6

> <MOLECULAR_WEIGHT>
422.4703

> <EXACT_MASS>
422.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.35003346523587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-5-hydroxy-8-methyl-8-(4-methylpent-3-en-1-yl)-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
5.4733994573333336

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.772118376482606

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.904421429590794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9844972212249354

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
119.40879999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kuwanol C

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kuwanol C

> <CAS>
123702-94-3

$$$$