Mrv0541 05061305322D          

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M  END
> <DATABASE_ID>
NP0046041

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3

> <INCHI_KEY>
IWEIJEPIYMAGTH-UHFFFAOYSA-N

> <FORMULA>
C31H20O10

> <MOLECULAR_WEIGHT>
552.4845

> <EXACT_MASS>
552.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
55.66745927677736

> <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-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.233251869333333

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.7919231628509

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1242763761077645

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85988843606656

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
149.38830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.79e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0046041

> <GENERIC_NAME>
Bilobetin

$$$$