Mrv0541 05061305552D          

 30 33  0  0  0  0            999 V2000
   -0.7860   -2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -1.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2455    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    2.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025251

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-11-5-14(24)7-15(25)17(11)20(28)30-10-13-6-12-8-21(2,3)19(27)18(12)22(4)9-16(26)23(13,22)29/h5-7,12,16,18-19,24-27,29H,8-10H2,1-4H3

> <INCHI_KEY>
OEBGQVIRXPDBGY-UHFFFAOYSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.4801

> <EXACT_MASS>
418.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33707583162074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2,2a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl}methyl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
2.6408243753333327

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.555840783486396

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.699307889516508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0342443644107737

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
110.46819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2,2a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-3-yl}methyl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid)

> <CAS>
189342-41-4

$$$$