Mrv0541 05061311452D          

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M  END
> <DATABASE_ID>
CHEM033534

> <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(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H40O12/c1-41-27-16-22(20-8-10-25(48-34(20)32(27)39)18-12-24(38)36(46-6)29(13-18)43-3)23-17-28(42-2)33(40)35-21(23)9-11-26(49-35)19-14-30(44-4)37(47-7)31(15-19)45-5/h12-17,25-26,38-40H,8-11H2,1-7H3

> <INCHI_KEY>
BXMDPVWZQNENII-UHFFFAOYSA-N

> <FORMULA>
C37H40O12

> <MOLECULAR_WEIGHT>
676.7063

> <EXACT_MASS>
676.251976744

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
73.60584632717831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.828128539333334

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.538288128468313

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.97890254666871

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204211930458587

> <JCHEM_POLAR_SURFACE_AREA>
143.76000000000002

> <JCHEM_REFRACTIVITY>
179.69249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan

$$$$