NP-MRD: Showing NP-Card for (2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0294690)

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Record Information

Version

2.0

Created at

2022-09-10 03:21:10 UTC

Updated at

2022-09-10 03:21:11 UTC

NP-MRD ID

NP0294690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Description

Q51617468 belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. (2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate is found in Camellia sinensis. Q51617468 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309152021562D          

 52 58  0  0  1  0            999 V2000
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    1.0003    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 52  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309152021562D          

 52 58  0  0  1  0            999 V2000
   -0.5428    3.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1845    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    3.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    4.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.5101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7725   -0.3149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0580   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580    0.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    0.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -0.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -1.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303   -2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448   -1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448   -3.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -4.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    2.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1127    3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7632    3.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    3.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    4.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    4.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 27 31  1  0  0  0  0
 25 32  1  0  0  0  0
 22 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 38 44  1  0  0  0  0
 18 45  1  0  0  0  0
 17 46  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 13 50  1  0  0  0  0
 49 51  1  0  0  0  0
  2 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0294690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC2=C(C(O)=C(O)C=C2[C@@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34-,35+/m1/s1

> <INCHI_KEY>
GPLOTACQBREROW-JKOJIDNYSA-N

> <FORMULA>
C36H28O16

> <MOLECULAR_WEIGHT>
716.604

> <EXACT_MASS>
716.137734822

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
68.7470441075952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
4.412867626333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.213256113440789

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.577411085529821

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5208530005404617

> <JCHEM_POLAR_SURFACE_AREA>
284.35999999999996

> <JCHEM_REFRACTIVITY>
180.03210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.013   7.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.536   6.960   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.099   5.526   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.139   4.322   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.616   4.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.344   3.347   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.867   3.577   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.430   5.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.470   6.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.053   5.985   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.032   7.648   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.827   2.373   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.621   5.296   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.075   3.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.509   3.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.843   4.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.176   3.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.176   1.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.843   0.952   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.509   1.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.175   0.952   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.175  -0.588   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.842  -1.358   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.508  -0.588   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.174  -1.358   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.159  -0.588   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.159   0.952   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.174   1.722   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.508   0.952   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.842   1.722   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.493   1.722   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.174  -2.898   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.509  -1.358   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.509  -2.898   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.175  -3.668   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.843  -3.668   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.843  -5.208   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.176  -5.978   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.510  -5.208   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.510  -3.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.176  -2.898   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -11.844  -2.898   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -11.844  -5.978   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.176  -7.518   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.510   0.952   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.510   4.032   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.072   5.555   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.544   6.009   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.025   6.684   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.489   6.569   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.587   8.118   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.496   8.164   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   52                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5    1                                                  
CONECT   11    9                                                            
CONECT   12    7                                                            
CONECT   13    3   14   50                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   47                                                  
CONECT   17   16   18   46                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   21                                                       
CONECT   31   27                                                            
CONECT   32   25                                                            
CONECT   33   22   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   18                                                            
CONECT   46   17                                                            
CONECT   47   16   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49   13                                                       
CONECT   51   49                                                            
CONECT   52    2                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₂₈O₁₆

Average Mass

716.6040 Da

Monoisotopic Mass

716.13773 Da

IUPAC Name

(2S,3S)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

(2S,3S)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC2=C(C(O)=C(O)C=C2[C@@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1

InChI Identifier

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34-,35+/m1/s1

InChI Key

GPLOTACQBREROW-JKOJIDNYSA-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzopyran
Chromane
Benzoate ester
1-benzopyran
Tropolone
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
Tropone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Ether
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen 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	3.03	ALOGPS
logP	4.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.58	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	284.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	180.03 m³·mol⁻¹	ChemAxon
Polarizability	68.75 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	No	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

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

102115506

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0294690)

MOL for NP0294690 ((2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0294690 ((2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0294690 ((2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0294690 ((2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0294690 ((2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0294690 ((2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0294690 ((2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0294690 ((2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0294690 ((2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0294690 ((2s,3s)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)