Mrv1652309272007462D          

 29 32  0  0  0  0            999 V2000
 9993.6088 9993.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0385 9993.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4695 9995.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4695 9994.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1839 9994.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8984 9994.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6128 9994.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8984 9993.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7523 9995.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9417 9993.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.4717 9992.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0392 9995.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7536 9995.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7536 9994.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0392 9994.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1810 9995.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4665 9995.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6096 9995.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3241 9995.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3241 9994.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6096 9994.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8952 9994.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8952 9995.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4673 9994.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1818 9994.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1818 9993.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4673 9993.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7528 9993.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7528 9994.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 28 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  2  1  0  0  0  0
 17  9  1  0  0  0  0
  1 21  2  0  0  0  0
 15 20  1  0  0  0  0
 19 12  1  0  0  0  0
 16 23  2  0  0  0  0
 28 11  1  0  0  0  0
 28 10  1  0  0  0  0
 24 17  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023236

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C4OC(C)(C)C=CC4=C3C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O6/c1-11(2)5-6-12-14(24)9-17-19(20(12)26)21(27)18-13-7-8-23(3,4)29-22(13)15(25)10-16(18)28-17/h5,7-10,24-26H,6H2,1-4H3

> <INCHI_KEY>
HVXHJNVYRXRHNX-UHFFFAOYSA-N

> <FORMULA>
C23H22O6

> <MOLECULAR_WEIGHT>
394.4172

> <EXACT_MASS>
394.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.074365015552054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8,12-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.328134656666668

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.949791033626961

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.236364036989298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7433080035342807

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
111.3952

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8,12-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-1,10-dioxatetraphen-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Garcinone B

> <CAS>
76996-28-6

$$$$