Mrv0541 02241219482D          

 31 35  0  0  0  0            999 V2000
   -2.5499    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499    2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -2.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  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  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  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
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  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 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024133

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O6/c1-12(2)9-18-21-23(28)20-19(11-17-14(22(20)27)7-8-25(3,4)31-17)30-24(21)15-6-5-13(26)10-16(15)29-18/h5-11,18,26-27H,1-4H3

> <INCHI_KEY>
UEENYRGPBCHSLB-UHFFFAOYSA-N

> <FORMULA>
C25H22O6

> <MOLECULAR_WEIGHT>
418.4386

> <EXACT_MASS>
418.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.74534601636652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,15-dihydroxy-19,19-dimethyl-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.807576152666666

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.888685234277121

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.234271531548966

> <JCHEM_PKA_STRONGEST_BASIC>
-4.573344469109947

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
118.44849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocyclomorusin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cudraflavone A

> <CAS>
96843-73-1

$$$$