NP-MRD: Showing NP-Card for 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate (NP0151689)

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Record Information

Version

2.0

Created at

2022-09-02 08:02:25 UTC

Updated at

2022-09-02 08:02:25 UTC

NP-MRD ID

NP0151689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

Description

Assamicain A belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Assamicain A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Assamicain A is found, on average, in the highest concentration within tea. 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate is found in Camellia sinensis. This could make assamicain a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208222D          

 66 72  0  0  0  0            999 V2000
   -1.1368    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0674    0.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -1.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    3.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    3.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    2.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0544    2.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0510    2.8316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3215    2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4073   -3.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2823    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7839   -1.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6122    0.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  2  0  0  0  0
  5  6  2  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
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 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
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 56 61  1  0  0  0  0
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 58 64  1  0  0  0  0
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 60 66  1  0  0  0  0
 61 62  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
   -2.6199    2.8803    0.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0404   -0.6199    1.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -1.5074    2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241208222D          

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M  END
> <DATABASE_ID>
NP0151689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(O)=C(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C2=CC(O)=C(O)C(O)=C2)C2=C3OC(C(CC3=C(O)C=C2O)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2

> <INCHI_KEY>
SKYSKYXPHIEIOH-UHFFFAOYSA-N

> <FORMULA>
C44H36O22

> <MOLECULAR_WEIGHT>
916.7434

> <EXACT_MASS>
916.169822836

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
84.96069906587793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
5.932347160000001

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.284579538889313

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.756914816464252

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5489223360907625

> <JCHEM_POLAR_SURFACE_AREA>
405.74000000000007

> <JCHEM_REFRACTIVITY>
224.57070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.122   3.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.483   4.645   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.925   4.244   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.365   1.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.726   1.121   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.646  -0.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.124  -1.841   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.964  -3.364   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.609   6.807   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.328   5.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.887   6.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.685   5.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.925   4.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.287   3.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.568   4.404   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.930   3.764   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.207   0.401   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.605   0.561   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.605  -0.961   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.404  -1.841   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.884  -3.283   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.003   7.769   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.244   6.167   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.962   5.286   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.962   3.764   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.163   2.803   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.324   1.361   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.962   0.561   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.042  -1.041   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.840  -1.922   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.440  -1.281   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.802  -2.002   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.923  -0.961   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.163   0.801   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.562   1.681   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.928   2.162   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.760   1.521   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.520   3.043   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.600   4.084   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.520   5.686   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.722   6.567   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.243   6.167   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.445   7.128   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.244  -6.647   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.882  -5.846   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.962  -4.324   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.680  -3.444   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.680  -4.164   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.760  -5.686   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.520  -6.567   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.440  -8.089   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.401   8.089   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.847   2.242   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.122  -6.407   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.367  -4.004   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.207  -2.483   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.005  -1.601   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.285  -0.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.127   0.401   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.328  -0.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.568  -1.601   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -8.930  -2.323   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.081   0.081   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.603   0.481   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -2.843   2.242   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -8.609   0.721   0.000  0.00  0.00           O+0
CONECT    1    2   39                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2                                                            
CONECT    4    5   34                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   10   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   12   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   18   26   28                                                  
CONECT   28   27   29   37                                                  
CONECT   29   20   28   30                                                  
CONECT   30   29   31   47                                                  
CONECT   31   30   32   63                                                  
CONECT   32   31   33                                                       
CONECT   33    7   32   34                                                  
CONECT   34    4   33   35                                                  
CONECT   35   34                                                            
CONECT   36   14                                                            
CONECT   37   28   38                                                       
CONECT   38   25   37   39                                                  
CONECT   39    1   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   52                                                  
CONECT   42    2   41   43                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   30   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   45   49   51                                                  
CONECT   51   50                                                            
CONECT   52   41                                                            
CONECT   53    5                                                            
CONECT   54   49                                                            
CONECT   55   56                                                            
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   64                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   66                                                  
CONECT   61   56   60   62                                                  
CONECT   62   61                                                            
CONECT   63   31   64                                                       
CONECT   64   58   63   65                                                  
CONECT   65   64                                                            
CONECT   66   60                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Value	Source
1-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₄H₃₆O₂₂

Average Mass

916.7434 Da

Monoisotopic Mass

916.16982 Da

IUPAC Name

1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C2=CC(O)=C(O)C(O)=C2)C2=C3OC(C(CC3=C(O)C=C2O)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

InChI Identifier

InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2

InChI Key

SKYSKYXPHIEIOH-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Epigallocatechin
Linear 1,7-diphenylheptane skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Cinnamylphenol
Linear 1,3-diarylpropanoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Phloroglucinol derivative
Benzoyl
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxylic acid ester
Polyol
Oxacycle
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	3.33	ALOGPS
logP	5.93	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	405.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224.57 m³·mol⁻¹	ChemAxon
Polarizability	84.96 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

HMDB0039719

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019355

KNApSAcK ID

Not Available

Chemspider ID

20128894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14284578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate (NP0151689)

MOL for NP0151689 (1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0151689 (1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0151689 (1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0151689 (1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate)

PDB for NP0151689 (1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0151689 (1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0151689 (1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0151689 (1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate)

Structure for NP0151689 (1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0151689 (1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate)