Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester
  Mrv2104 06072104212D          

 54 60  0  0  1  0            999 V2000
    9.7846   10.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581   12.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870   10.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135    8.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815    9.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   10.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    7.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001   12.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9304   12.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014   14.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990    7.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9304   13.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    9.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570   11.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714    7.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6425    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714    6.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581   10.9541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3557   10.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701    9.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435   11.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725   11.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0701    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435   12.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0725   12.1915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6411    9.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   10.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    8.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990    9.7338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4990    8.9087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7846    8.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6411    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870   12.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   12.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   10.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   11.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   12.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014   12.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870   13.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2159   12.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014   13.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9280    9.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   10.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2159   13.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6425   10.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9280    7.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6425   10.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9280   11.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6425    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9280    6.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    7.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6425    6.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    6.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 29  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
 22  3  1  6  0  0  0
 30  4  1  6  0  0  0
  4 44  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 37  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 44  2  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 48  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  1  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  1  0  0  0  0
 24 34  1  0  0  0  0
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 26 32  1  0  0  0  0
 27 36  2  0  0  0  0
 28 32  2  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  6  0  0  0
 30 31  1  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 34 37  2  0  0  0  0
 35 42  2  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 45  2  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 49  2  0  0  0  0
 44 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 50  2  0  0  0  0
 47 51  1  0  0  0  0
 48 49  1  0  0  0  0
 50 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000274

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1[C@H](OC2=C([C@@H]1C1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](C3)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C2)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1

> <INCHI_KEY>
LQQNPVZIFKLQPE-RGOYVLDUSA-N

> <FORMULA>
C37H30O17

> <MOLECULAR_WEIGHT>
746.63

> <EXACT_MASS>
746.148299506

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14814473936002223

> <JCHEM_AVERAGE_POLARIZABILITY>
71.96162084265904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.396783575666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.753149189324416

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.001657823545285

> <JCHEM_PKA_STRONGEST_BASIC>
-5.216193122819394

> <JCHEM_POLAR_SURFACE_AREA>
307.75

> <JCHEM_REFRACTIVITY>
184.2535999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$