Mrv0541 02241210352D          

 30 32  0  0  0  0            999 V2000
    3.2558    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023237

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3

> <INCHI_KEY>
HLOCLVMUASBDDP-UHFFFAOYSA-N

> <FORMULA>
C23H26O7

> <MOLECULAR_WEIGHT>
414.4483

> <EXACT_MASS>
414.167853186

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.470191860000426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.786977728666666

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.8757197970371475

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2318629588783425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630420670855645

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
114.21159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Garcinone C

> <CAS>
76996-27-5

$$$$