Mrv0541 05061304522D          

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M  END
> <DATABASE_ID>
CHEM023432

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC(C3C(OC4=C3C=C(C=O)C=C4)C3=CC=C(O)C=C3)=C2C1C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H

> <INCHI_KEY>
DHTHKPNODOWMKF-UHFFFAOYSA-N

> <FORMULA>
C35H26O8

> <MOLECULAR_WEIGHT>
574.5761

> <EXACT_MASS>
574.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.496326757551834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
6.498390006333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.107077230566002

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.582279496706766

> <JCHEM_PKA_STRONGEST_BASIC>
-4.602419004841026

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
159.79090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
viniferal

> <JCHEM_VEBER_RULE>
0

> <NAME>
Viniferal

> <CAS>
180413-42-7

$$$$