Mrv2104 06072104302D          

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M  END
> <DATABASE_ID>
PHUB001570

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)[C@@H]1OC2=CC=C(\C=C\C3=CC4=C(C(C(O4)C4=CC=C(O)C=C4)C4=CC(O)=CC(O)=C4)C(O)=C3)C=C2[C@@H]1C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C42H32O9/c43-28-8-4-24(5-9-28)41-38(26-16-30(45)20-31(46)17-26)34-13-22(3-12-36(34)50-41)1-2-23-14-35(49)40-37(15-23)51-42(25-6-10-29(44)11-7-25)39(40)27-18-32(47)21-33(48)19-27/h1-21,38-39,41-49H/b2-1+/t38-,39?,41-,42?/s2

> <INCHI_KEY>
ILKUAMNCIPRCGT-RPLYPJEUNA-N

> <FORMULA>
C42H32O9

> <MOLECULAR_WEIGHT>
680.709

> <EXACT_MASS>
680.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06201255012927471

> <JCHEM_AVERAGE_POLARIZABILITY>
72.28444581760672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{6-[(1E)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
8.518598053666665

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.95771572282339

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.547638019277354

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8901679368605

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
192.62350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{6-[(1E)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$