NP-MRD: Showing NP-Card for Catechin 5-O-gallate (NP0056107)

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Record Information

Version

2.0

Created at

2022-04-28 01:59:10 UTC

Updated at

2022-04-28 01:59:11 UTC

NP-MRD ID

NP0056107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Catechin 5-O-gallate

Description

Catechin 5-O-gallate is found in Acacia gerrardii , Acacia nilotica and Vachellia nilotica.

Structure

MOL 3D MOL SDF PDB SMILES InChI

15689618
  Mrv0541 02271201592D          

 32 35  0  0  1  0            999 V2000
    5.6655    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -0.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368   -0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -3.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794   -4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5177   -2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793   -2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7890   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.4591   -1.9561    0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -0.8530    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -0.2633   -0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.8336   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -1.6853   -2.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -2.2660   -3.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -3.1310   -4.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.9656   -2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -1.1165   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -0.5531   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.3749    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705    0.0992    0.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7859    0.8967    1.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.3169   -0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9806    0.4483    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -0.7012    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -0.6186    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    0.5661    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198    0.6574    1.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801    1.7215    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    2.9319    0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    1.6566    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.8176   -1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510   -0.1900    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -0.7786    1.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247   -0.1662    2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4550   -0.8003    3.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    1.0454    1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3401    1.7013    2.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725    1.6506    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0302    2.8674    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777    1.0219    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -1.9288   -3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -4.1175   -4.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -2.4208   -3.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    1.4283   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    0.1869    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766   -0.9833    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    0.3861    2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784    1.2219   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -1.6474    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -1.5477    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025   -0.1367    2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    3.7453    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    2.5318   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106   -1.7391    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525   -0.4273    3.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8777    1.3464    3.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5661    3.3207   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732    1.5212   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9 23  1  0
 23 14  1  0
 14 15  1  0
 15 22  2  0
 22 20  1  0
 20 21  1  0
 20 18  2  0
 18 19  1  0
 18 17  1  0
 17 16  2  0
  9  8  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 14 12  1  0
 16 15  1  0
 32 24  1  0
  4 10  1  0
 13 39  1  0
 12 38  1  1
 11 36  1  0
 11 37  1  0
 14 40  1  6
 22 45  1  0
 21 44  1  0
 19 43  1  0
 17 42  1  0
 16 41  1  0
  8 35  1  0
  7 34  1  0
  5 33  1  0
 25 46  1  0
 27 47  1  0
 29 48  1  0
 31 49  1  0
 32 50  1  0
M  END

15689618
  Mrv0541 02271201592D          

 32 35  0  0  1  0            999 V2000
    5.6655    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -0.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368   -0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -3.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794   -4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5177   -2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793   -2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7890   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0056107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2/t17-,21+/m0/s1

> <INCHI_KEY>
LVJJFMLUMNSUFN-LAUBAEHRSA-N

> <FORMULA>
C22H18O10

> <MOLECULAR_WEIGHT>
442.3723

> <EXACT_MASS>
442.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.89399626892037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.8494117846666667

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.987152363107674

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.01157312406504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.299613887414006

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
109.7644

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
catechin 5-O-gallate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 15689618                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0      10.576   3.889   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.908   0.809   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.268  -0.784   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.012   3.926   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       6.574   7.739   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.907   6.199   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      15.935  -0.815   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.207  -6.220   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.872  -6.159   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.522  -7.729   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.242   1.579   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.242   3.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.576   0.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.909   1.579   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.909   3.119   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.908   3.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.286   0.756   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.286   3.942   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.908   5.429   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.574   3.119   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.681   1.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.681   3.151   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.574   6.199   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.241   3.889   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.241   5.429   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.593  -1.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.575  -3.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.232  -3.864   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.900  -3.895   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.882  -5.435   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.215  -5.404   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.539  -6.189   0.000  0.00  0.00           C+0
CONECT    1   12   15                                                       
CONECT    2   11                                                            
CONECT    3   17   26                                                       
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8   30                                                            
CONECT    9   31                                                            
CONECT   10   32                                                            
CONECT   11    2   12   13                                                  
CONECT   12    1   11   16                                                  
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15    1   14   18                                                  
CONECT   16   12   19   20                                                  
CONECT   17    3   14   21                                                  
CONECT   18   15   22                                                       
CONECT   19   16   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   22                                                       
CONECT   22    4   18   21                                                  
CONECT   23    5   19   25                                                  
CONECT   24   20   25                                                       
CONECT   25    6   23   24                                                  
CONECT   26    3    7   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   31                                                       
CONECT   29   27   30                                                       
CONECT   30    8   29   32                                                  
CONECT   31    9   28   32                                                  
CONECT   32   10   30   31                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
(+)-Catechin 5-gallate	ChEMBL

Chemical Formula

C₂₂H₁₈O₁₀

Average Mass

442.3723 Da

Monoisotopic Mass

442.09000 Da

IUPAC Name

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

Traditional Name

catechin 5-O-gallate

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2/t17-,21+/m0/s1

InChI Key

LVJJFMLUMNSUFN-LAUBAEHRSA-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
Acacia gerrardii	Plant	KNApSAcK
Acacia nilotica	Plant	KNApSAcK
Vachellia nilotica	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound 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
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
1-benzopyran
Benzopyran
Chromane
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
1,2-diphenol
Benzoyl
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020095 )

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	2.23	ALOGPS
logP	2.85	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.76 m³·mol⁻¹	ChemAxon
Polarizability	41.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

128

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16498772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15689618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Catechin 5-O-gallate (NP0056107)

MOL for NP0056107 (Catechin 5-O-gallate)

3D MOL for NP0056107 (Catechin 5-O-gallate)

3D SDF for NP0056107 (Catechin 5-O-gallate)

3D-SDF for NP0056107 (Catechin 5-O-gallate)

PDB for NP0056107 (Catechin 5-O-gallate)

3D PDB for NP0056107 (Catechin 5-O-gallate)

SMILES for NP0056107 (Catechin 5-O-gallate)

INCHI for NP0056107 (Catechin 5-O-gallate)

Structure for NP0056107 (Catechin 5-O-gallate)

3D Structure for NP0056107 (Catechin 5-O-gallate)