Mrv0541 02241218572D          

 28 30  0  0  0  0            999 V2000
    3.2091    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -0.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -3.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023235

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O5/c1-12(2)5-8-16-20(25)17(9-6-13(3)4)23-19(22(16)27)21(26)15-10-7-14(24)11-18(15)28-23/h5-7,10-11,24-25,27H,8-9H2,1-4H3

> <INCHI_KEY>
HHHZYUKPVCUMDR-UHFFFAOYSA-N

> <FORMULA>
C23H24O5

> <MOLECULAR_WEIGHT>
380.4337

> <EXACT_MASS>
380.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9911834178356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,6-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
6.156078254000002

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.667079750918255

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.035179405855007

> <JCHEM_PKA_STRONGEST_BASIC>
-4.233501842724025

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
111.24459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Garcinone A

> <CAS>
76996-29-7

$$$$