Mrv0541 05061305332D          

 31 34  0  0  0  0            999 V2000
   10.6427   -3.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481   -4.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875   -2.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999   -2.8205    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
    7.9572   -2.3317    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
    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
    6.4302   -0.4125    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
    9.8302   -3.4525    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
    1.4289    0.0000    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
    5.7158    0.0000    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
    3.5724    1.2375    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
    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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
    5.7158    0.8250    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
    3.5724    2.0625    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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  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  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  2  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 12  1  0  0  0  0
 21 15  2  0  0  0  0
 22 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  2  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 21  1  0  0  0  0
 31 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024886

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1(C)OC2=C(C=C1)C=C(C1CC(=O)C3=C(O)C=C(O)C=C3O1)C(O)=C2

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

> <INCHI_KEY>
FZAZNGMSARSUNC-UHFFFAOYSA-N

> <FORMULA>
C25H26O6

> <MOLECULAR_WEIGHT>
422.4703

> <EXACT_MASS>
422.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.32026316999137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[7-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.4733994573333336

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.135715043415296

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.895145302585832

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8613247142892915

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
119.40879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kuwanon F

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kuwanon F

> <CAS>
71344-07-5

$$$$