NP-MRD: Showing NP-Card for 2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate (NP0288045)

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Record Information

Version

2.0

Created at

2022-09-09 17:34:45 UTC

Updated at

2022-09-09 17:34:45 UTC

NP-MRD ID

NP0288045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate

Description

2,3-Dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Based on a literature review very few articles have been published on 2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219342D          

 34 37  0  0  1  0            999 V2000
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
  6 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 26 34  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.8876   -1.0191    1.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -0.2752    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.7870    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.9832    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7593    1.4132   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9787    1.1143   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1176   -0.0614   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245   -0.9211   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -2.0683   -2.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8161   -0.6014   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -1.4626   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998   -2.6666   -1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074   -0.8021   -0.9145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4166   -1.8780   -0.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    1.3700    1.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.9789    2.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    2.7836    3.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    1.7763    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    2.3707    2.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -0.4840   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -1.5400    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7498    0.9454   -2.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6405   -2.8092   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.1535   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1268    1.5337    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    2.9384    4.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    2.2164    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0546   -3.4460    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526   -1.9925   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    1.7294   -3.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    1.1553   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19  7  1  0
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 31 48  1  0
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  5 35  1  0
M  END


  Mrv1652309092219342D          

 34 37  0  0  1  0            999 V2000
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
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  8  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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  9 16  1  0  0  0  0
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  7 19  1  0  0  0  0
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  6 21  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 24  1  0  0  0  0
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  2 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 26 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O12/c23-9-5-10(24)16-14(6-9)33-21(20(31)19(16)30)7-1-13(27)18(29)15(4-7)34-22(32)8-2-11(25)17(28)12(26)3-8/h1-6,20-21,23-29,31H/t20-,21+/m0/s1

> <INCHI_KEY>
JRWBFWHBMFSCEM-LEWJYISDSA-N

> <FORMULA>
C22H16O12

> <MOLECULAR_WEIGHT>
472.358

> <EXACT_MASS>
472.064175955

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86135966595269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
3.2171237156666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.167182973680344

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.566693229673584

> <JCHEM_PKA_STRONGEST_BASIC>
-4.047636483208797

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
112.35449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    7   20                                                  
CONECT   20   19                                                            
CONECT   21    6   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    4   25                                                  
CONECT   25   24                                                            
CONECT   26    2   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
2,3-Dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₂H₁₆O₁₂

Average Mass

472.3580 Da

Monoisotopic Mass

472.06418 Da

IUPAC Name

2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate

Traditional Name

2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1

InChI Identifier

InChI=1S/C22H16O12/c23-9-5-10(24)16-14(6-9)33-21(20(31)19(16)30)7-1-13(27)18(29)15(4-7)34-22(32)8-2-11(25)17(28)12(26)3-8/h1-6,20-21,23-29,31H/t20-,21+/m0/s1

InChI Key

JRWBFWHBMFSCEM-LEWJYISDSA-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

Not Available

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
Depside backbone
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavanonol
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Chromone
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Phenol ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Aryl ketone
Aryl alkyl ketone
Benzoyl
Catechol
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
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	3.22	ChemAxon
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	112.35 m³·mol⁻¹	ChemAxon
Polarizability	42.86 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

148114029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate (NP0288045)

MOL for NP0288045 (2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0288045 (2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0288045 (2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0288045 (2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate)

PDB for NP0288045 (2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0288045 (2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate)

SMILES for NP0288045 (2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate)

INCHI for NP0288045 (2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate)

Structure for NP0288045 (2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0288045 (2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate)