Mrv0541 05061310132D          

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M  END
> <DATABASE_ID>
FDB017322

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC(=C1OC)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H22O11/c1-40-27-8-15(25-12-22(38)29-19(35)9-17(34)10-26(29)42-25)7-18(31(27)41-2)28-20(36)11-21(37)30-23(39)13-24(43-32(28)30)14-3-5-16(33)6-4-14/h3-13,33-37H,1-2H3

> <INCHI_KEY>
RQNXAFVREOYDNA-UHFFFAOYSA-N

> <FORMULA>
C32H22O11

> <MOLECULAR_WEIGHT>
582.5105

> <EXACT_MASS>
582.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
58.5451344932609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2,3-dimethoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
5.0755806036666655

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.781296412282975

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.099407178017632

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903063191407622

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999995

> <JCHEM_REFRACTIVITY>
155.85150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dimethoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017322

> <GENERIC_NAME>
5'-Methoxybilobetin

$$$$