Mrv0541 05061309412D          

 30 32  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    4.2868    3.3000    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
    5.0013    1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    0.7145    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
    2.1434    1.2375    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
    2.1434    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
    2.8579    2.4750    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
    0.0000    0.8250    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
 22 16  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030815

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(C=C3)C(O)=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O6/c1-12(2)5-7-14-15(24(28)29)9-10-18-20(14)23(27)21-19(30-18)11-17(25)16(22(21)26)8-6-13(3)4/h5-6,9-11,25-26H,7-8H2,1-4H3,(H,28,29)

> <INCHI_KEY>
PMZNKPZOEBJGNV-UHFFFAOYSA-N

> <FORMULA>
C24H24O6

> <MOLECULAR_WEIGHT>
408.4438

> <EXACT_MASS>
408.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.51478559232709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dihydroxy-1,7-bis(3-methylbut-2-en-1-yl)-9-oxo-9H-xanthene-2-carboxylic acid

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
6.117226483666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.422423458671058

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9444816977934116

> <JCHEM_PKA_STRONGEST_BASIC>
-4.232134125572679

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
116.51989999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dihydroxy-1,7-bis(3-methylbut-2-en-1-yl)-9-oxoxanthene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid

$$$$