Mrv0541 02241217402D          

 31 34  0  0  0  0            999 V2000
   -2.1234   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071    2.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2071    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033658

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)\C=C\C1=C(O)C=C2OC3=C(C(OC4=CC(O)=CC=C34)C=C(C)C)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-12,19,26-28H,1-4H3/b7-5+

> <INCHI_KEY>
AXHZIEAQVMBUKO-FNORWQNLSA-N

> <FORMULA>
C25H24O6

> <MOLECULAR_WEIGHT>
420.4545

> <EXACT_MASS>
420.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.57696114159148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,8-trihydroxy-2-[(1E)-3-methylbut-1-en-1-yl]-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.458312253000001

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.554549635290865

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.51560766691931

> <JCHEM_PKA_STRONGEST_BASIC>
-4.818513744184761

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
120.54539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brosimone I

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclocommunin

> <CAS>
145682-71-9

$$$$