Mrv2104 06072104302D          

 46 51  0  0  0  0            999 V2000
    1.8721    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    1.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497    1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   -1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752    1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -2.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -1.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    2.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    1.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    1.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -4.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3252    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8003    1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003    3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    4.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
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 41 44  1  0  0  0  0
 30 41  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001555

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(OC2=CC=C(C=C2)C2OC3=C(C2C2=CC(O)=CC(O)=C2)C(\C=C\C2=CC=C(O)C=C2)=CC(O)=C3)OC(C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C34H30O12/c35-20-7-2-16(3-8-20)1-4-18-11-23(38)15-25-26(18)27(19-12-21(36)14-22(37)13-19)31(45-25)17-5-9-24(10-6-17)44-34-30(41)28(39)29(40)32(46-34)33(42)43/h1-15,27-32,34-41H,(H,42,43)/b4-1+

> <INCHI_KEY>
ZPGHQJUJOJIYAV-DAFODLJHNA-N

> <FORMULA>
C34H30O12

> <MOLECULAR_WEIGHT>
630.602

> <EXACT_MASS>
630.173726406

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.047509541929285

> <JCHEM_AVERAGE_POLARIZABILITY>
63.06541356868912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.012700914666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.55727285940601

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.21302024818597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986496737187

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
162.0513000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$