NP-MRD: Showing NP-Card for Epicatechin(4beta->8)epigallocatechin 3-O-gallate (NP0086484)

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Record Information

Version

2.0

Created at

2022-04-29 06:46:28 UTC

Updated at

2022-04-29 06:46:28 UTC

NP-MRD ID

NP0086484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epicatechin(4beta->8)epigallocatechin 3-O-gallate

Description

Epicatechin(4beta->8)epigallocatechin 3-O-gallate is found in Camellia sinensis var. viridis , Phyllanthus emblica, Platanus orientalis, Quercus robur and Rhodiola semenovii.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310251717242D          

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M  END

     RDKit          3D

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M  END


  Mrv1652310251717242D          

 54 60  0  0  0  0            999 V2000
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   -8.2692   -2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548   -2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548   -3.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8403   -3.3419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8403   -2.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1258   -2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969   -2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4125   -2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -0.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -2.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9837   -4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091   -6.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1236   -6.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1236   -7.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091   -7.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6947   -7.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6947   -6.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802   -6.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802   -7.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657   -7.5582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2657   -6.7331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5513   -6.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -5.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -5.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -6.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -6.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -5.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8380   -6.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   -5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   -6.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4091   -8.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -9.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -9.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513  -10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368  -10.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224  -10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -9.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368  -11.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079  -10.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657  -10.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -8.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224   -7.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -7.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -3.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -4.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  4 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 26 25  2  0  0  0  0
 25 28  1  0  0  0  0
 27 26  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  6  0  0  0
 30 31  1  6  0  0  0
 33 31  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 38  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  1  0  0  0  0
 43 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  8 21  1  1  0  0  0
  9 53  1  6  0  0  0
 32 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086484

> <DATABASE_NAME>
NP-MRD

> <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(O)=C1)C(O)=CC(O)=C2)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(12-1-2-17(39)19(41)3-12)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)13-4-22(44)31(48)23(45)5-13/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1

> <INCHI_KEY>
BUOLDWJIICQRBU-RGOYVLDUSA-N

> <FORMULA>
C37H30O17

> <MOLECULAR_WEIGHT>
746.6239

> <EXACT_MASS>
746.148299534

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
71.18507667326955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
4.396783575666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.753145079773205

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.001656599351564

> <JCHEM_PKA_STRONGEST_BASIC>
-5.216193185932991

> <JCHEM_POLAR_SURFACE_AREA>
307.75

> <JCHEM_REFRACTIVITY>
184.2536000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-OCT-17         0                                  
HETATM    1  C   UNK     0     -16.770  -3.928   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.103  -4.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.103  -6.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.770  -7.008   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.436  -6.238   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.436  -4.698   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -14.102  -3.928   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -14.102  -7.008   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.769  -6.238   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.769  -4.698   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.435  -3.928   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.101  -1.618   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.435  -2.388   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.101  -4.698   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.768  -3.928   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.767  -2.388   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -19.437  -3.928   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.434  -1.618   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.434  -4.698   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -16.770  -8.548   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -13.830 -11.799   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.164 -12.568   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.164 -14.109   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.830 -14.879   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.497 -14.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.497 -12.568   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.163 -11.799   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -11.163 -14.879   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.829 -14.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.829 -12.568   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.496 -11.799   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.162  -9.489   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.496 -10.259   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.162 -12.568   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.828 -11.799   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.828 -10.259   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -16.498 -11.799   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.494  -9.489   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.494 -12.568   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.830 -16.419   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.162 -17.189   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.496 -17.959   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.496 -19.499   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.162 -20.269   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.828 -19.499   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.828 -17.959   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.162 -21.809   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -4.495 -20.269   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.829 -20.269   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.162 -15.649   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.828 -14.879   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.496 -14.879   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -11.435  -7.008   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -7.162  -7.949   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   21                                                  
CONECT    9    8   10   53                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   12   15   18                                                  
CONECT   17    2                                                            
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20    4                                                            
CONECT   21   22   26    8                                                  
CONECT   22   21   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   40                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27   26   30                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   52                                                  
CONECT   30   27   29   31                                                  
CONECT   31   30   33   34                                                  
CONECT   32   33   36   54                                                  
CONECT   33   31   32                                                       
CONECT   34   31   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   32   35   38                                                  
CONECT   37   22                                                            
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   24                                                            
CONECT   41   42   46   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   41                                                       
CONECT   47   44                                                            
CONECT   48   45                                                            
CONECT   49   43                                                            
CONECT   50   41   51   52                                                  
CONECT   51   50                                                            
CONECT   52   29   50                                                       
CONECT   53    9                                                            
CONECT   54   32                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
Epicatechin-(4b->8)-epigallocatechin 3'-gallate	Generator
Epicatechin-(4b->8)-epigallocatechin 3'-gallic acid	Generator
Epicatechin-(4beta->8)-epigallocatechin 3'-gallic acid	Generator
Epicatechin-(4β->8)-epigallocatechin 3'-gallate	Generator
Epicatechin-(4β->8)-epigallocatechin 3'-gallic acid	Generator

Chemical Formula

C₃₇H₃₀O₁₇

Average Mass

746.6239 Da

Monoisotopic Mass

746.14830 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

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(O)=C1)C(O)=CC(O)=C2)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(12-1-2-17(39)19(41)3-12)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)13-4-22(44)31(48)23(45)5-13/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1

InChI Key

BUOLDWJIICQRBU-RGOYVLDUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Camellia sinensis var. viridis	Plant	KNApSAcK
Phyllanthus emblica	LOTUS Database	35616633
Platanus orientalis	LOTUS Database	35616633
Quercus robur	LOTUS Database	35616633
Rhodiola semenovii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin gallate
Epigallocatechin
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
3-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Ether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.2	ALOGPS
logP	4.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	307.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.25 m³·mol⁻¹	ChemAxon
Polarizability	71.19 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB004461

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11513300

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Epicatechin(4beta->8)epigallocatechin 3-O-gallate (NP0086484)

MOL for NP0086484 (Epicatechin(4beta->8)epigallocatechin 3-O-gallate)

3D MOL for NP0086484 (Epicatechin(4beta->8)epigallocatechin 3-O-gallate)

3D SDF for NP0086484 (Epicatechin(4beta->8)epigallocatechin 3-O-gallate)

3D-SDF for NP0086484 (Epicatechin(4beta->8)epigallocatechin 3-O-gallate)

PDB for NP0086484 (Epicatechin(4beta->8)epigallocatechin 3-O-gallate)

3D PDB for NP0086484 (Epicatechin(4beta->8)epigallocatechin 3-O-gallate)

SMILES for NP0086484 (Epicatechin(4beta->8)epigallocatechin 3-O-gallate)

INCHI for NP0086484 (Epicatechin(4beta->8)epigallocatechin 3-O-gallate)

Structure for NP0086484 (Epicatechin(4beta->8)epigallocatechin 3-O-gallate)

3D Structure for NP0086484 (Epicatechin(4beta->8)epigallocatechin 3-O-gallate)