NP-MRD: Showing NP-Card for (1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate (NP0213127)

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Record Information

Version

2.0

Created at

2022-09-05 12:00:54 UTC

Updated at

2022-09-05 12:00:54 UTC

NP-MRD ID

NP0213127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate

Description

CHEMBL1939392 belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate is found in Excoecaria agallocha, Mallotus japonicus and Phyllanthus niruri. Based on a literature review very few articles have been published on CHEMBL1939392.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214002D          

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M  END

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 40 72  1  0
 42 73  1  0
 44 74  1  0
 45 75  1  0
  4 57  1  6
 49 78  1  0
 51 79  1  0
 53 80  1  0
 55 81  1  0
 56 82  1  0
M  END


  Mrv1652309052214002D          

 56 61  0  0  1  0            999 V2000
    1.5077    0.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.6691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5878   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -0.2014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9381    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -3.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.6046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3178   -1.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7777   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -3.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -4.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -4.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2318   -1.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    0.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    2.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    1.2018    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  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 37 45  1  0  0  0  0
 32 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  1  0  0  0
  2 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 48 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-28-25(45)18(53-34(29)56-31(49)9-3-14(37)22(42)15(38)4-9)7-52-32(50)10-5-16(39)23(43)26(46)19(10)20-11(33(51)54-28)6-17(40)24(44)27(20)47/h1-6,18,25,28-29,34-47H,7H2/t18-,25-,28+,29-,34+/m1/s1

> <INCHI_KEY>
LKIUIJRRMWFBBL-BVDVGXJCSA-N

> <FORMULA>
C34H26O22

> <MOLECULAR_WEIGHT>
786.56

> <EXACT_MASS>
786.091572477

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.26616683581734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,19R,21S,22R,23R)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
2.679855862666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.799192212696398

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3401327463735555

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053671648773247

> <JCHEM_POLAR_SURFACE_AREA>
377.4200000000001

> <JCHEM_REFRACTIVITY>
178.0604

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,19R,21S,22R,23R)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0       2.814   1.661   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.806   0.497   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -0.958   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.822  -1.249   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.831  -0.085   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.343  -0.376   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.351   0.788   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.863   0.497   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.367  -0.958   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.359  -2.122   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.880  -1.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.888  -0.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.400  -0.376   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.408   0.788   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.904  -1.831   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.416  -2.122   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.896  -2.995   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.400  -4.450   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.384  -2.704   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.376  -3.868   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.863  -3.577   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.267  -4.456   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.359  -6.197   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.351  -7.361   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.871  -6.488   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.376  -7.943   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.880  -5.323   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.392  -5.614   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.855  -4.741   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.408  -6.215   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.343  -4.450   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.839  -2.995   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.327  -2.704   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.318  -3.868   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.806  -3.577   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.302  -2.122   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.798  -4.741   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.302  -6.197   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.294  -7.361   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.798  -8.816   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.218  -7.070   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.227  -8.234   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.722  -5.614   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.235  -5.323   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.714  -4.450   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.847  -1.831   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.899  -2.955   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.294   0.788   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.714  -0.376   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.227  -0.085   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.235  -1.249   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.731   1.370   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.243   1.661   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.722   2.534   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.227   3.990   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.210   2.243   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   46                                                  
CONECT   33   32    4   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37                                                       
CONECT   46   32    6   47                                                  
CONECT   47   46                                                            
CONECT   48    2   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   48                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₆O₂₂

Average Mass

786.5600 Da

Monoisotopic Mass

786.09157 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

InChI Identifier

InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-28-25(45)18(53-34(29)56-31(49)9-3-14(37)22(42)15(38)4-9)7-52-32(50)10-5-16(39)23(43)26(46)19(10)20-11(33(51)54-28)6-17(40)24(44)27(20)47/h1-6,18,25,28-29,34-47H,7H2/t18-,25-,28+,29-,34+/m1/s1

InChI Key

LKIUIJRRMWFBBL-BVDVGXJCSA-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
Excoecaria agallocha	LOTUS Database	35616633
Mallotus japonicus	LOTUS Database	35616633
Phyllanthus niruri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Macrolide
Tetracarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Lactone
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
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	2.68	ChemAxon
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	377.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	178.06 m³·mol⁻¹	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

10276719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14284664

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate (NP0213127)

MOL for NP0213127 ((1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0213127 ((1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0213127 ((1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0213127 ((1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate)

PDB for NP0213127 ((1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0213127 ((1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0213127 ((1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0213127 ((1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate)

Structure for NP0213127 ((1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0213127 ((1s,19r,21s,22r,23r)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-4(9),5,7,10,12,14-hexaen-22-yl 3,4,5-trihydroxybenzoate)