Mrv0541 05061311452D          

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M  END
> <DATABASE_ID>
CHEM033533

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2C1=CC(OC)=C(O)C2=C1CCC(O2)C1=CC(O)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O12/c1-41-27-15-21(19-7-9-25(47-33(19)31(27)39)17-11-23(37)35(45-5)29(13-17)43-3)22-16-28(42-2)32(40)34-20(22)8-10-26(48-34)18-12-24(38)36(46-6)30(14-18)44-4/h11-16,25-26,37-40H,7-10H2,1-6H3

> <INCHI_KEY>
GBQSWSKEZIAPTN-UHFFFAOYSA-N

> <FORMULA>
C36H38O12

> <MOLECULAR_WEIGHT>
662.6797

> <EXACT_MASS>
662.23632668

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
71.24665840792825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-5-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.682234483333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.415501909520469

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.921186632625957

> <JCHEM_PKA_STRONGEST_BASIC>
-4.300042373744283

> <JCHEM_POLAR_SURFACE_AREA>
154.76

> <JCHEM_REFRACTIVITY>
175.2102

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-5-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan

$$$$