Mrv0541 02241209272D          

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M  END
> <DATABASE_ID>
CHEM024610

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(\C=C/C2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-

> <INCHI_KEY>
FQWLMRXWKZGLFI-RJRFIUFISA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.4707

> <EXACT_MASS>
454.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.53481600710576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.960494469999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.217802842168826

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.781727413567314

> <JCHEM_PKA_STRONGEST_BASIC>
-4.90596018622288

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
130.0395

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
epsilon-Viniferin

> <CAS>
62218-08-0

> <SYNONYMS>
(7E,7'R,8'R)-epsilon-Viniferin; (7E,7'S,8'S)-epsilon-Viniferin; cis-epsilon-Viniferin

$$$$