NP-MRD: Showing NP-Card for (10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone (NP0147732)

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Record Information

Version

2.0

Created at

2022-09-02 03:23:41 UTC

Updated at

2022-09-02 03:23:42 UTC

NP-MRD ID

NP0147732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone

Description

Punicalin 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) 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. (10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone is found in Combretum glutinosum, Combretum indicum, Punica granatum, Terminalia arjuna, Terminalia catappa and Terminalia chebula. Based on a literature review very few articles have been published on Punicalin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205232D          

 56 63  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 11 64  1  6
 12 65  1  0
  9 62  1  1
 10 63  1  0
 40 74  1  0
 38 73  1  0
M  END


  Mrv1652309022205232D          

 56 63  0  0  1  0            999 V2000
    1.0652   -0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133    0.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5391    1.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759    1.7166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8017    2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    1.5650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4236    2.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    0.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9720    0.6353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    0.1604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3257   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614   -0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -1.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697   -3.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994   -2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565   -2.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -1.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -4.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -4.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -5.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -4.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -4.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -3.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -1.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -3.8454    0.0000 O   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  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  2  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  2  0  0  0  0
 35 47  1  0  0  0  0
 36 48  1  0  0  0  0
 48 49  2  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 48 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C4C(=O)OC5=C(O)C(O)=C(C6=C(O)C(O)=C(O)C=C6C(=O)O[C@H]2[C@H](O)[C@H]1O)C1=C5C4=C(OC1=O)C(O)=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34-/m1/s1

> <INCHI_KEY>
IQHIEHIKNWLKFB-ITTSEVFZSA-N

> <FORMULA>
C34H22O22

> <MOLECULAR_WEIGHT>
782.528

> <EXACT_MASS>
782.060272348

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
69.14967027781084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,12R,13R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(39),2,4,6,19(24),20,22,25(34),26,28(33),31,37-dodecaene-8,18,30,35-tetrone

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.500550059333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.798003178952075

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.11836326405451

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81547093964877

> <JCHEM_POLAR_SURFACE_AREA>
377.42

> <JCHEM_REFRACTIVITY>
176.21679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,12R,13R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(39),2,4,6,19(24),20,22,25(34),26,28(33),31,37-dodecaene-8,18,30,35-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       1.988  -1.054   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.367  -1.740   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.295  -0.511   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.604   0.299   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.118   0.582   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.606   2.035   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.608   3.204   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.096   4.657   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.122   2.921   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.124   4.091   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.634   1.469   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.148   1.186   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.632   0.299   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.941  -0.511   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.869  -1.740   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.248  -1.054   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.291  -3.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.690  -2.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.947  -3.468   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.346  -2.824   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.805  -5.001   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.062  -5.891   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.406  -5.645   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.264  -7.178   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.149  -4.755   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.462  -6.133   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.639  -4.604   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.052  -3.992   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.402  -3.686   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.579  -2.156   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.989  -4.298   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.753  -3.380   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.339  -3.992   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.103  -3.074   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.163  -5.521   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.750  -6.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.573  -7.663   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.160  -8.275   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.809  -8.581   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.633 -10.111   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.223  -7.969   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.459  -8.887   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.872  -8.275   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.109  -9.193   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.049  -6.745   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.812  -5.827   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.399  -6.439   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.088  -4.755   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.946  -3.221   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.547  -2.578   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.290  -3.468   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.109  -2.824   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.432  -5.001   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.825  -5.891   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.831  -5.645   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.973  -7.178   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17   26                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   47                                                  
CONECT   36   35   37   48                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   26   46                                                  
CONECT   46   45   31   47                                                  
CONECT   47   46   41   35                                                  
CONECT   48   36   49   55                                                  
CONECT   49   48    2   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   48   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Value	Source
Punicalin β isomer	MeSH
4,6-(S,S)-Gallagyl-D-glucose	MeSH
Punicalin α isomer	MeSH

Chemical Formula

C₃₄H₂₂O₂₂

Average Mass

782.5280 Da

Monoisotopic Mass

782.06027 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C4C(=O)OC5=C(O)C(O)=C(C6=C(O)C(O)=C(O)C=C6C(=O)O[C@H]2[C@H](O)[C@H]1O)C1=C5C4=C(OC1=O)C(O)=C3O

InChI Identifier

InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34-/m1/s1

InChI Key

IQHIEHIKNWLKFB-ITTSEVFZSA-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
Combretum glutinosum	LOTUS Database	35616633
Combretum indicum	LOTUS Database	35616633
Punica granatum	LOTUS Database	35616633
Terminalia arjuna	LOTUS Database	35616633
Terminalia catappa	LOTUS Database	35616633
Terminalia chebula	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) 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
Ellagic_acid
7,8-dihydroxycoumarin
Gallic acid or derivatives
Coumarin
Isocoumarin
Benzopyran
2-benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Lactone
1,2-diol
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036502

Chemspider ID

4576634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Punicalin

METLIN ID

Not Available

PubChem Compound

5464368

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone (NP0147732)

MOL for NP0147732 ((10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

3D MOL for NP0147732 ((10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

3D SDF for NP0147732 ((10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

3D-SDF for NP0147732 ((10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

PDB for NP0147732 ((10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

3D PDB for NP0147732 ((10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

SMILES for NP0147732 ((10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

INCHI for NP0147732 ((10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

Structure for NP0147732 ((10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

3D Structure for NP0147732 ((10s,11r,12r,13r,15r)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2,4,6,19(24),20,22,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)