NP-MRD: Showing NP-Card for (2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0162446)

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Record Information

Version

2.0

Created at

2022-09-02 20:50:34 UTC

Updated at

2022-09-02 20:50:34 UTC

NP-MRD ID

NP0162446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Description

Theaflavin-3'-O-gallate belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol. (2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate is found in Camellia sinensis. Based on a literature review very few articles have been published on Theaflavin-3'-O-gallate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222502D          

 51 57  0  0  1  0            999 V2000
    7.3976    2.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832    1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022222502D          

 51 57  0  0  1  0            999 V2000
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    5.7660    2.3595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2804    3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    4.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    4.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919    5.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747    6.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    4.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    3.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    3.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    2.7441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5575    3.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    5.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    5.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    5.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    5.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    5.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    3.1566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7010    2.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1176   -0.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0888   -1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9716   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  1  0  0  0
 27 41  2  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 16 42  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 43 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=C2CC(CCC(=O)C2=C(O)C(O)=C1)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O15/c37-15-6-22(40)19-11-27(45)35(50-28(19)8-15)18-10-26(44)33(47)31-17(18)3-13(1-2-21(31)39)34-30(12-20-23(41)7-16(38)9-29(20)49-34)51-36(48)14-4-24(42)32(46)25(43)5-14/h4-10,13,27,30,34-35,37-38,40-47H,1-3,11-12H2/t13?,27-,30-,34-,35-/m1/s1

> <INCHI_KEY>
ODDFMQLXQNKFDP-TVKYVOJTSA-N

> <FORMULA>
C36H32O15

> <MOLECULAR_WEIGHT>
704.637

> <EXACT_MASS>
704.17412033

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
68.63791388053477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-{1,2-dihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
4.906794236

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.759244733037663

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005126940964006

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4236757444093415

> <JCHEM_POLAR_SURFACE_AREA>
264.12999999999994

> <JCHEM_REFRACTIVITY>
176.1984

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-{1,2-dihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      13.809   3.945   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.849   2.741   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.326   2.971   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.763   4.404   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.723   5.608   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.161   7.042   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.121   8.246   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.644   8.016   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.558   9.680   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.035   9.909   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.473  11.343   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.075   8.705   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.638   7.271   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.678   6.067   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.240   4.634   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.280   3.430   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.948   2.042   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.280   0.655   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.779   0.312   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.436  -1.189   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.575   1.272   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.241   0.502   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.241  -1.038   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.907   1.272   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.574   0.502   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.907   2.812   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.241   3.582   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.241   5.122   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.907   5.892   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.907   7.432   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.574   8.202   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.574   9.742   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.240  10.512   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.907  10.512   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.241   9.742   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.575  10.512   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.241   8.202   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.575   7.432   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.575   5.892   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.908   5.122   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.575   2.812   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.779   3.773   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.411   1.308   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.934   1.078   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.497  -0.355   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.019  -0.585   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.536  -1.559   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.099  -2.993   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      13.014  -1.330   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.053  -2.534   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.451   0.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    4   16                                                  
CONECT   16   15   17   42                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   41                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   28   40                                                  
CONECT   40   39                                                            
CONECT   41   27   21   42                                                  
CONECT   42   41   16                                                       
CONECT   43    2   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   43                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
Theaflavin-3'-O-gallic acid	Generator

Chemical Formula

C₃₆H₃₂O₁₅

Average Mass

704.6370 Da

Monoisotopic Mass

704.17412 Da

IUPAC Name

(2R,3R)-2-{1,2-dihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

(2R,3R)-2-{1,2-dihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-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=C2CC(CCC(=O)C2=C(O)C(O)=C1)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C36H32O15/c37-15-6-22(40)19-11-27(45)35(50-28(19)8-15)18-10-26(44)33(47)31-17(18)3-13(1-2-21(31)39)34-30(12-20-23(41)7-16(38)9-29(20)49-34)51-36(48)14-4-24(42)32(46)25(43)5-14/h4-10,13,27,30,34-35,37-38,40-47H,1-3,11-12H2/t13?,27-,30-,34-,35-/m1/s1

InChI Key

ODDFMQLXQNKFDP-TVKYVOJTSA-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 catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
Hydroxyflavonoid
7-hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Aryl alkyl ketone
Aryl ketone
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
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	2.99	ALOGPS
logP	4.91	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	264.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	176.2 m³·mol⁻¹	ChemAxon
Polarizability	68.64 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

30783504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71307578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (NP0162446)

MOL for NP0162446 ((2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0162446 ((2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0162446 ((2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0162446 ((2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0162446 ((2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0162446 ((2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0162446 ((2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0162446 ((2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0162446 ((2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0162446 ((2r,3r)-2-{1,2-dihydroxy-9-oxo-4-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl}-5,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate)