NP-MRD: Showing NP-Card for Epicatechin 3-O-p-hydroxybenzoate (NP0056129)

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Record Information

Version

2.0

Created at

2022-04-28 02:00:01 UTC

Updated at

2022-04-28 02:00:01 UTC

NP-MRD ID

NP0056129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epicatechin 3-O-p-hydroxybenzoate

Description

3-(4-Hydroxybenzoyl)epicatechin, also known as epicatechin 3-O-p-hydroxybenzoate, 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. 3-(4-Hydroxybenzoyl)epicatechin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 3-(4-Hydroxybenzoyl)epicatechin has been detected, but not quantified in, tea. Epicatechin 3-O-p-hydroxybenzoate is found in Camellia sinensis var. assamica and Fagopyrum esculentum. This could make 3-(4-hydroxybenzoyl)epicatechin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 10221201482D          

 30 33  0  0  0  0            999 V2000
   -3.0054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8620   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 20  1  0  0  0  0
  9 30  1  6  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.5935   -1.2560    1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.4343    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -0.1765    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -0.7435    0.7462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4157   -1.6531   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -2.2117   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -3.3332   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -3.9318   -1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -3.8239   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894   -3.2500    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378   -3.8173    0.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -2.1394    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692   -1.6407    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -0.5284    1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    0.1892    1.2514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3604    1.2820    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    1.6151   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194    2.6417   -1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    3.4010   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    4.4587   -2.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    3.0950   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    3.8868    0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    2.0636    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.1916    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498   -0.1488    1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1677    0.3904    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157    1.3061   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4291    1.8787   -0.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382    1.6452   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    1.1068   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -1.4791    1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.2507   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -2.5472   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -3.5568   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -4.7089   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021   -4.5426    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564   -1.6780    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.6307    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    1.0644   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    2.8455   -2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    5.0157   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860    3.6742    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    1.8783    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477   -0.8666    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    0.1116    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670    1.6049   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950    2.3790   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    1.3624   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 27 26  2  0
 26 25  1  0
 25 24  2  0
 24 30  1  0
 30 29  2  0
 24  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 23  2  0
 23 21  1  0
 21 22  1  0
 21 19  2  0
 19 20  1  0
 19 18  1  0
 18 17  2  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  7  2  0
  7  8  1  0
 29 27  1  0
 15  4  1  0
 17 16  1  0
  7  6  1  0
 28 46  1  0
 26 45  1  0
 25 44  1  0
 30 48  1  0
 29 47  1  0
  4 31  1  1
  5 32  1  0
  5 33  1  0
 15 38  1  1
 23 43  1  0
 22 42  1  0
 20 41  1  0
 18 40  1  0
 17 39  1  0
 12 37  1  0
 11 36  1  0
  9 35  1  0
  8 34  1  0
M  END


  Mrv0541 10221201482D          

 30 33  0  0  0  0            999 V2000
   -3.0054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8620   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  4 19  1  0  0  0  0
 12 20  1  0  0  0  0
  9 30  1  6  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2/t20-,21-/m1/s1

> <INCHI_KEY>
HRNWMQFQEGGZKA-NHCUHLMSSA-N

> <FORMULA>
C22H18O8

> <MOLECULAR_WEIGHT>
410.3735

> <EXACT_MASS>
410.100167552

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.119525715525754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.986841542333332

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.958675176675186

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.334283943106978

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918938433180458

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
105.80260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-OCT-12         0                                  
HETATM    1  C   UNK     0      -5.610   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.944  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.944  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.610  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.276  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.276  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.943   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.943  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.609  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.609  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.275   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.058   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.275   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.058  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.392   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.392   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.726   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.277   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.610  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.058   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.058  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.275  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.275  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.058  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.392  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.392  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.058 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.058  -3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.392  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.275  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   17                                                  
CONECT   17   16                                                            
CONECT   18    2                                                            
CONECT   19    4                                                            
CONECT   20   12                                                            
CONECT   21   22   26   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   21   25                                                       
CONECT   27   24                                                            
CONECT   28   21   29   30                                                  
CONECT   29   28                                                            
CONECT   30    9   28                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
Epicatechin 3-O-p-hydroxybenzoate	HMDB
Epicatechin 3-O-p-hydroxybenzoic acid	Generator
Epicatechin 3-p-hydroxybenzoic acid	Generator

Chemical Formula

C₂₂H₁₈O₈

Average Mass

410.3735 Da

Monoisotopic Mass

410.10017 Da

IUPAC Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxybenzoate

Traditional Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O

InChI Identifier

InChI=1S/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2/t20-,21-/m1/s1

InChI Key

HRNWMQFQEGGZKA-NHCUHLMSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Camellia sinensis var. assamica	Plant	KNApSAcK
Fagopyrum esculentum	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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzopyran
Chromane
Benzoate ester
1-benzopyran
Benzoic acid or derivatives
Benzoyl
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020106 )

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	2.84	ALOGPS
logP	3.99	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.8 m³·mol⁻¹	ChemAxon
Polarizability	40.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039327

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018880

KNApSAcK ID

C00008896

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

10764037

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Epicatechin 3-O-p-hydroxybenzoate (NP0056129)

MOL for NP0056129 (Epicatechin 3-O-p-hydroxybenzoate)

3D MOL for NP0056129 (Epicatechin 3-O-p-hydroxybenzoate)

3D SDF for NP0056129 (Epicatechin 3-O-p-hydroxybenzoate)

3D-SDF for NP0056129 (Epicatechin 3-O-p-hydroxybenzoate)

PDB for NP0056129 (Epicatechin 3-O-p-hydroxybenzoate)

3D PDB for NP0056129 (Epicatechin 3-O-p-hydroxybenzoate)

SMILES for NP0056129 (Epicatechin 3-O-p-hydroxybenzoate)

INCHI for NP0056129 (Epicatechin 3-O-p-hydroxybenzoate)

Structure for NP0056129 (Epicatechin 3-O-p-hydroxybenzoate)

3D Structure for NP0056129 (Epicatechin 3-O-p-hydroxybenzoate)