Mrv0541 05061312352D          

 29 31  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    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
    6.4302    2.0625    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
    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    2.1434    1.2375    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    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
    5.7158    0.0000    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
    5.0013   -0.4125    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
    2.1434   -1.2375    0.0000 C   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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    5.0013   -1.2375    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
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 17  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034456

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=CC2=C(OC3=C(C(O)=CC(O)=C3C(C)(C)C=C)C2=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O6/c1-6-23(4,5)17-15(25)10-14(24)16-19(27)13-9-12(8-7-11(2)3)18(26)20(28)21(13)29-22(16)17/h6-7,9-10,24-26,28H,1,8H2,2-5H3

> <INCHI_KEY>
BPIPRLPHPUGIIF-UHFFFAOYSA-N

> <FORMULA>
C23H24O6

> <MOLECULAR_WEIGHT>
396.4331

> <EXACT_MASS>
396.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.787746342824654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5,6-tetrahydroxy-7-(3-methylbut-2-en-1-yl)-4-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.809582882333332

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.691488639175388

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.080986023427629

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1815680718323565

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
112.29369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5,6-tetrahydroxy-7-(3-methylbut-2-en-1-yl)-4-(2-methylbut-3-en-2-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(1,1-Dimethyl-2-propenyl)-1,3,5,6-tetrahydroxy-7-prenylxanthone

> <CAS>
92609-73-9

$$$$