Mrv2104 09152311382D          

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   -4.1031   -1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB001556

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(OC2=CC(O)=CC(\C=C\C3=CC4=C(OC(C4C4=CC(O)=CC(O)=C4)C4=CC=C(O)C=C4)C=C3)=C2)OC(C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C34H30O12/c35-20-6-4-18(5-7-20)31-27(19-12-22(37)14-23(38)13-19)25-11-16(3-8-26(25)45-31)1-2-17-9-21(36)15-24(10-17)44-34-30(41)28(39)29(40)32(46-34)33(42)43/h1-15,27-32,34-41H,(H,42,43)/b2-1+

> <INCHI_KEY>
RFSBLQXQMZJGDD-OWOJBTEDNA-N

> <FORMULA>
C34H30O12

> <MOLECULAR_WEIGHT>
630.602

> <EXACT_MASS>
630.173726406

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0379061893076262

> <JCHEM_AVERAGE_POLARIZABILITY>
63.938918173261875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{3-[(1E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
4.012700914666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.60782464772853

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1353579268743546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986497534816

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
162.05130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{3-[(1E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$