Mrv0541 05061310452D          

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M  END
> <DATABASE_ID>
CHEM032274

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(C2=CC(O)=C3C(=O)C4=C(OC3=C2O)C(O)=CC=C4)C(C)(CC1)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+

> <INCHI_KEY>
XYRCPMXSIHHGSO-ZRDIBKRKSA-N

> <FORMULA>
C36H28O10

> <MOLECULAR_WEIGHT>
620.6015

> <EXACT_MASS>
620.168247116

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
65.66124094546592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3,6-dimethyl-6-[(E)-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)ethenyl]cyclohex-2-en-1-yl}-1,4,5-trihydroxy-9H-xanthen-9-one

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
7.751857414999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.879013950863192

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.414190599293849

> <JCHEM_PKA_STRONGEST_BASIC>
-4.400867322867128

> <JCHEM_POLAR_SURFACE_AREA>
173.97999999999996

> <JCHEM_REFRACTIVITY>
170.4875

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3,6-dimethyl-6-[(E)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]cyclohex-2-en-1-yl}-1,4,5-trihydroxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Garcilivin A

> <CAS>
136364-57-3

> <SYNONYMS>
Garcilivin C

$$$$