Mrv0541 05061305012D          

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M  END
> <DATABASE_ID>
CHEM024147

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C(O)C(C2C=C(C)CC(C2C(=O)C2=CC(O)=CC(O)=C2)C2=C(O)C=C(O)C=C2)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H36O11/c1-18(2)4-6-26-39(50)36-32(47)16-24(44)17-33(36)51-40(26)27-8-9-30(45)35(38(27)49)29-11-19(3)10-28(25-7-5-21(41)15-31(25)46)34(29)37(48)20-12-22(42)14-23(43)13-20/h4-5,7-9,11-17,28-29,34,41-47,49H,6,10H2,1-3H3

> <INCHI_KEY>
PXUBAFYIWPSTAV-UHFFFAOYSA-N

> <FORMULA>
C40H36O11

> <MOLECULAR_WEIGHT>
692.7072

> <EXACT_MASS>
692.225761994

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
71.96348515381938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[6-(3,5-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
7.193794114

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.826129391402038

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5847092596246455

> <JCHEM_PKA_STRONGEST_BASIC>
-5.1770598827911956

> <JCHEM_POLAR_SURFACE_AREA>
205.20999999999998

> <JCHEM_REFRACTIVITY>
192.6679000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[6-(3,5-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kuwanon K

> <CAS>
88524-66-7

$$$$