Mrv0541 05061305012D          

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M  END
> <DATABASE_ID>
CHEM024146

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(C(C(C1)C1=C(O)C=C(O)C=C1)C(=O)C1=CC(O)=CC(O)=C1)C1=C(O)C=CC(C2CC(=O)C3=C(O)C=C(O)C=C3O2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O11/c1-15-6-23(21-3-2-17(36)11-26(21)41)31(34(44)16-8-18(37)10-19(38)9-16)24(7-15)32-25(40)5-4-22(35(32)45)29-14-28(43)33-27(42)12-20(39)13-30(33)46-29/h2-5,7-13,23-24,29,31,36-42,45H,6,14H2,1H3

> <INCHI_KEY>
CGTTUVXZNTWSEC-UHFFFAOYSA-N

> <FORMULA>
C35H30O11

> <MOLECULAR_WEIGHT>
626.6061

> <EXACT_MASS>
626.178811802

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
63.7825556540582

> <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-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.711516931333334

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.405948762430603

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.773497015107603

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8613247060090865

> <JCHEM_POLAR_SURFACE_AREA>
205.20999999999998

> <JCHEM_REFRACTIVITY>
167.48510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.52e-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-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Kuwanon L

> <CAS>
88524-65-6

$$$$