NP-MRD: Showing NP-Card for [3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate (NP0056383)

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Record Information

Version

1.0

Created at

2022-04-28 02:10:51 UTC

Updated at

2022-04-28 02:10:51 UTC

NP-MRD ID

NP0056383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate

Description

(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 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''. [3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate is found in Rheum sp. Based on a literature review very few articles have been published on (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204102D          

 96107  0  0  1  0            999 V2000
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M  END

     RDKit          3D

146157  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282204102D          

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M  END
> <DATABASE_ID>
NP0056383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H]3C3=C(O)C4=C(O[C@@H]([C@@H](C4)OC(=O)C4=CC(O)=C(O)C(O)=C4)C4=CC=C(O)C(O)=C4)C=C3O)C3=CC=C(O)C(O)=C3)C=C2O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C66H50O30/c67-27-16-35(74)48-45(17-27)92-60(22-2-5-30(69)33(72)8-22)62(95-65(89)25-12-40(79)56(85)41(80)13-25)52(48)50-37(76)20-46-51(58(50)87)53(63(61(93-46)23-3-6-31(70)34(73)9-23)96-66(90)26-14-42(81)57(86)43(82)15-26)49-36(75)19-44-28(54(49)83)18-47(59(91-44)21-1-4-29(68)32(71)7-21)94-64(88)24-10-38(77)55(84)39(78)11-24/h1-17,19-20,47,52-53,59-63,67-87H,18H2/t47-,52-,53+,59-,60-,61-,62-,63-/m1/s1

> <INCHI_KEY>
YOIQYAIOARUHHY-JPDKRDBXSA-N

> <FORMULA>
C66H50O30

> <MOLECULAR_WEIGHT>
1323.096

> <EXACT_MASS>
1322.23869021

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
125.11064551316295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
9.190194663

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.112388203666649

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6353208633329634

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352793802

> <JCHEM_POLAR_SURFACE_AREA>
531.4200000000002

> <JCHEM_REFRACTIVITY>
326.31039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -8.305   2.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   1.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.860  -0.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.354  -0.784   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.323   0.360   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.799   1.825   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.768   2.969   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.262   2.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.786   1.184   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.817   0.040   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.341  -1.425   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.007  -2.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.007  -3.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.341  -4.505   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.675  -3.735   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.675  -2.195   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.008  -1.425   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.341  -6.045   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.007  -6.815   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.673  -6.045   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.673  -4.505   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.340  -3.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.994  -4.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.328  -3.735   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.328  -2.195   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.994  -1.425   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.340  -2.195   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.673  -1.425   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.661  -1.425   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.995  -2.195   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.995  -3.735   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.661  -4.505   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.329  -4.505   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.329  -6.045   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.995  -6.815   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.662  -6.815   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.996  -6.045   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.330  -6.815   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.330  -8.355   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.996  -9.125   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.662  -8.355   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.996 -10.665   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.663  -9.125   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.663  -6.045   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.329  -1.425   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.662  -2.195   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.996  -1.425   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.996   0.115   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.662   0.885   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.329   0.115   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.662   2.425   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.330   0.885   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.994  -6.045   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.340  -6.815   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.340  -8.355   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.966  -9.762   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.994  -9.125   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.328  -8.355   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.661  -9.125   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.661 -10.665   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.328 -11.435   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.994 -10.665   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.328 -12.975   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.995 -11.435   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.995  -8.355   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -3.007  -8.355   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.673  -9.125   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.673 -10.665   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.007 -11.435   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.341 -10.665   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -4.341  -9.125   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -5.675 -11.435   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -3.007 -12.975   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -2.381  -0.788   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -2.280   0.864   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -1.249   2.009   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -0.774   3.473   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       0.257   1.688   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.287   2.833   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.794   2.513   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       3.270   1.048   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       2.239  -0.096   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       0.733   0.224   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       2.715  -1.561   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       4.776   0.728   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       3.824   3.657   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -3.232   3.793   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -3.708   5.258   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -2.677   6.402   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -1.171   6.082   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -0.695   4.618   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -1.725   3.473   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       0.811   4.297   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -0.140   7.227   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -7.829  -2.249   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0     -10.842   1.321   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   96                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   95                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   87                                                  
CONECT    9    8   10   75                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   74                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20   66                                                  
CONECT   20   19   21   54                                                  
CONECT   21   20   13   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   53                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   24                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   38                                                            
CONECT   45   30   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49                                                            
CONECT   52   48                                                            
CONECT   53   23                                                            
CONECT   54   20   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   65                                                  
CONECT   60   59   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   57                                                       
CONECT   63   61                                                            
CONECT   64   60                                                            
CONECT   65   59                                                            
CONECT   66   19   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   73                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70   66                                                       
CONECT   72   70                                                            
CONECT   73   69                                                            
CONECT   74   12                                                            
CONECT   75    9   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   83                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   86                                                  
CONECT   81   80   82   85                                                  
CONECT   82   81   83   84                                                  
CONECT   83   82   78                                                       
CONECT   84   82                                                            
CONECT   85   81                                                            
CONECT   86   80                                                            
CONECT   87    8   88   92                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91   94                                                  
CONECT   91   90   92   93                                                  
CONECT   92   91   87                                                       
CONECT   93   91                                                            
CONECT   94   90                                                            
CONECT   95    4                                                            
CONECT   96    2                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  214    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R)-2-(3,4-Dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₆₆H₅₀O₃₀

Average Mass

1323.0960 Da

Monoisotopic Mass

1322.23869 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H]3C3=C(O)C4=C(O[C@@H]([C@@H](C4)OC(=O)C4=CC(O)=C(O)C(O)=C4)C4=CC=C(O)C(O)=C4)C=C3O)C3=CC=C(O)C(O)=C3)C=C2O)C(O)=C1

InChI Identifier

InChI=1S/C66H50O30/c67-27-16-35(74)48-45(17-27)92-60(22-2-5-30(69)33(72)8-22)62(95-65(89)25-12-40(79)56(85)41(80)13-25)52(48)50-37(76)20-46-51(58(50)87)53(63(61(93-46)23-3-6-31(70)34(73)9-23)96-66(90)26-14-42(81)57(86)43(82)15-26)49-36(75)19-44-28(54(49)83)18-47(59(91-44)21-1-4-29(68)32(71)7-21)94-64(88)24-10-38(77)55(84)39(78)11-24/h1-17,19-20,47,52-53,59-63,67-87H,18H2/t47-,52-,53+,59-,60-,61-,62-,63-/m1/s1

InChI Key

YOIQYAIOARUHHY-JPDKRDBXSA-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
Rheum sp.	Plant	KNApSAcK

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
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Catechol
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	4.63	ALOGPS
logP	9.19	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	531.42 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	326.31 m³·mol⁻¹	ChemAxon
Polarizability	125.11 Å³	ChemAxon
Number of Rings	12	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10290154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21676354

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for [3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate (NP0056383)

MOL for NP0056383 ([3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate)

3D MOL for NP0056383 ([3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate)

3D SDF for NP0056383 ([3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate)

3D-SDF for NP0056383 ([3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate)

PDB for NP0056383 ([3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate)

3D PDB for NP0056383 ([3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate)

SMILES for NP0056383 ([3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate)

INCHI for NP0056383 ([3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate)

Structure for NP0056383 ([3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate)

3D Structure for NP0056383 ([3-O-Galloylepicatechin-(4beta->6)]2-epicatechin-3-O-gallate)