NP-MRD: Showing NP-Card for Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate (NP0051671)

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Record Information

Version

2.0

Created at

2022-04-27 22:57:02 UTC

Updated at

2022-04-27 22:57:03 UTC

NP-MRD ID

NP0051671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate

Description

Epigallocatechin-(4beta->8)-epicatechin 3-O-gallate 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''. Epigallocatechin-(4beta->8)-epicatechin 3-O-gallate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Epigallocatechin-(4beta->8)-epicatechin 3-O-gallate is found, on average, in the highest concentration within tea. Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate is found in Camellia sinensis and Sedum litoreum. This could make epigallocatechin-(4beta->8)-epicatechin 3-O-gallate a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester
  Mrv1572001071617282D          

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M  END

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M  END

Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester
  Mrv1572001071617282D          

 54 60  0  0  1  0            999 V2000
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    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
 25 33  1  6  0  0  0
 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>
NP0051671

> <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=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_POLARIZABILITY>
71.23709507310133

> <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_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.753149189324416

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.001657823545285

> <JCHEM_PKA_STRONGEST_BASIC>
-5.216193122819395

> <JCHEM_POLAR_SURFACE_AREA>
307.75

> <JCHEM_REFRACTIVITY>
184.25360000000006

> <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

$$$$

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Epigallocatechin-(4b,8)-epicatechin-3-O-gallate es
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  O   UNK     0      18.265  18.940   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      15.602  23.528   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.269  20.448   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      20.932  15.860   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      13.219  18.651   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      12.934  19.389   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      15.597  14.320   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.267  23.528   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      22.270  22.757   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.603  27.378   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      19.598  13.550   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      22.270  25.838   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      24.933  18.170   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      24.933  21.250   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      26.267  14.320   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      23.599   9.700   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      26.267  11.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.602  20.448   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.597  18.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.931  18.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.268  21.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.935  21.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.931  16.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.268  22.757   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.935  22.757   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.263  18.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.934  20.448   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.597  15.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.598  18.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.598  16.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.265  15.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.263  16.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.269  23.528   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.934  23.528   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.932  18.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.601  21.218   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.601  22.757   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.603  22.757   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.269  25.068   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.936  23.528   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.603  25.838   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.266  18.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.932  20.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.932  14.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.936  25.068   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.599  18.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.266  13.550   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.599  20.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.266  21.250   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.599  14.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.266  12.010   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.933  13.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.599  11.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.933  12.010   0.000  0.00  0.00           C+0
CONECT    1   20   29                                                       
CONECT    2   24   25                                                       
CONECT    3   22                                                            
CONECT    4   30   44                                                       
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   28                                                            
CONECT    8   37                                                            
CONECT    9   40                                                            
CONECT   10   41                                                            
CONECT   11   44                                                            
CONECT   12   45                                                            
CONECT   13   46                                                            
CONECT   14   48                                                            
CONECT   15   52                                                            
CONECT   16   53                                                            
CONECT   17   54                                                            
CONECT   18   19   21   22                                                  
CONECT   19   18   20   26                                                  
CONECT   20    1   19   23                                                  
CONECT   21   18   24   27                                                  
CONECT   22    3   18   25                                                  
CONECT   23   20   28   31                                                  
CONECT   24    2   21   34                                                  
CONECT   25    2   22   33                                                  
CONECT   26    5   19   32                                                  
CONECT   27    6   21   36                                                  
CONECT   28    7   23   32                                                  
CONECT   29    1   30   35                                                  
CONECT   30    4   29   31                                                  
CONECT   31   23   30                                                       
CONECT   32   26   28                                                       
CONECT   33   25   38   39                                                  
CONECT   34   24   37                                                       
CONECT   35   29   42   43                                                  
CONECT   36   27   37                                                       
CONECT   37    8   34   36                                                  
CONECT   38   33   40                                                       
CONECT   39   33   41                                                       
CONECT   40    9   38   45                                                  
CONECT   41   10   39   45                                                  
CONECT   42   35   46                                                       
CONECT   43   35   49                                                       
CONECT   44    4   11   47                                                  
CONECT   45   12   40   41                                                  
CONECT   46   13   42   48                                                  
CONECT   47   44   50   51                                                  
CONECT   48   14   46   49                                                  
CONECT   49   43   48                                                       
CONECT   50   47   52                                                       
CONECT   51   47   53                                                       
CONECT   52   15   50   54                                                  
CONECT   53   16   51   54                                                  
CONECT   54   17   52   53                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
Epigallocatechin-(4b->8)-epicatechin 3-O-gallate	Generator
Epigallocatechin-(4b->8)-epicatechin 3-O-gallic acid	Generator
Epigallocatechin-(4beta->8)-epicatechin 3-O-gallic acid	Generator
Epigallocatechin-(4β->8)-epicatechin 3-O-gallate	Generator
Epigallocatechin-(4β->8)-epicatechin 3-O-gallic acid	Generator
Epigallocatechin(4b->8)epicatechin 3-O-gallate	HMDB
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate	HMDB
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate ester	HMDB
Epigallocatechin-(4b->8)-epicatechin-3-O-gallate ester	Generator
Epigallocatechin-(4b->8)-epicatechin-3-O-gallic acid ester	Generator
Epigallocatechin-(4beta->8)-epicatechin-3-O-gallic acid ester	Generator
Epigallocatechin-(4β->8)-epicatechin-3-O-gallate ester	Generator
Epigallocatechin-(4β->8)-epicatechin-3-O-gallic acid ester	Generator
Epigallocatechin-(4b->8)-epicatechin 3'-gallate	Generator
Epigallocatechin-(4b->8)-epicatechin 3'-gallic acid	Generator
Epigallocatechin-(4beta->8)-epicatechin 3'-gallic acid	Generator
Epigallocatechin-(4β->8)-epicatechin 3'-gallate	Generator
Epigallocatechin-(4β->8)-epicatechin 3'-gallic acid	Generator

Chemical Formula

C₃₇H₃₀O₁₇

Average Mass

746.6300 Da

Monoisotopic Mass

746.14830 Da

IUPAC Name

(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

Traditional Name

(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

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=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

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	Plant	KNApSAcK
Sedum litoreum	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

Bi- and polyflavonoid skeleton
Pyranoflavonoid
3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavan-3-ol
Flavone
Hydroxyflavonoid
Flavan
Pyranochromene
Chromone
Chromane
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
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	3.21	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	71.24 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

HMDB0037650

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate (NP0051671)

MOL for NP0051671 (Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate)

3D MOL for NP0051671 (Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate)

3D SDF for NP0051671 (Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate)

3D-SDF for NP0051671 (Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate)

PDB for NP0051671 (Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate)

3D PDB for NP0051671 (Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate)

SMILES for NP0051671 (Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate)

INCHI for NP0051671 (Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate)

Structure for NP0051671 (Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate)

3D Structure for NP0051671 (Epigallocatechin-(4beta->8)-epicatechin-3-O-gallate)