NP-MRD: Showing NP-Card for (10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione (NP0179019)

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Record Information

Version

1.0

Created at

2022-09-03 17:08:00 UTC

Updated at

2022-09-03 17:08:01 UTC

NP-MRD ID

NP0179019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione

Description

Thonningianin B 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. (10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione is found in Thonningia sanguinea. It was first documented in 2014 (PMID: 25076141). Based on a literature review a small amount of articles have been published on thonningianin B (PMID: 35918778) (PMID: 30207720) (PMID: 29932194).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032219082D          

 52 57  0  0  1  0            999 V2000
    2.5666   -0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309032219082D          

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    3.8042   -0.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -0.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360   -1.3786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7845   -0.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   -1.1753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1989   -0.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0815    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323    1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    2.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9089    4.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4400    5.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2059    5.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    4.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    4.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    1.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7300    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -1.9919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4338   -2.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -2.5018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1368   -3.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535   -2.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9107   -2.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   -4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -4.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -4.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -5.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -2.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977   -2.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -2.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239   -0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -0.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -2.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -2.8868    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  9 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  6  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
 41 43  2  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2O[C@H]1OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2/t22-,30-,31-,32-,35-/m1/s1

> <INCHI_KEY>
UJNCWORGHSATHA-XWSAIMBSSA-N

> <FORMULA>
C35H30O17

> <MOLECULAR_WEIGHT>
722.608

> <EXACT_MASS>
722.148299506

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.36330257828708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione

> <JCHEM_LOGP>
4.374225074333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.086532584856048

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.485183774367055

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661635509133082

> <JCHEM_POLAR_SURFACE_AREA>
290.42999999999995

> <JCHEM_REFRACTIVITY>
174.47840000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0       4.791  -0.114   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.624  -1.410   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.101  -0.976   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.579  -1.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.587  -2.573   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.798  -1.621   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.227  -2.194   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.438  -1.242   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.219   0.282   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.789   0.855   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.570   2.379   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.140   2.952   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.781   3.331   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.561   4.855   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.132   5.428   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.772   5.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.553   7.332   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.763   8.284   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.544   9.808   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.755  10.760   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.184  10.188   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.403   8.663   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.193   7.711   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.210   2.759   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.421   3.711   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.429   1.234   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.447  -3.718   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.876  -4.291   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.236  -4.670   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.455  -6.194   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.806  -4.098   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.167  -5.499   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.871  -6.331   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.305  -7.809   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.331  -6.331   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.258  -7.869   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.889  -8.575   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.816 -10.113   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.594  -7.743   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.225  -8.448   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.667  -6.204   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.371  -5.372   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.036  -5.499   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.396  -4.098   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.615  -2.573   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.405  -1.621   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.975  -2.194   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.764  -1.242   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.756  -3.718   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.326  -4.291   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.966  -4.670   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.604  -5.389   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   13   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    9                                                       
CONECT   27    7   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    5   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35   44                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44    2   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₀O₁₇

Average Mass

722.6080 Da

Monoisotopic Mass

722.14830 Da

IUPAC Name

(10S,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione

Traditional Name

(10S,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2O[C@H]1OC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1

InChI Identifier

InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2/t22-,30-,31-,32-,35-/m1/s1

InChI Key

UJNCWORGHSATHA-XWSAIMBSSA-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
Thonningia sanguinea	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
Flavonoid o-glycoside
2'-hydroxy-dihydrochalcone
Linear 1,3-diarylpropanoid
Phenolic glycoside
Cinnamylphenol
Alkyl-phenylketone
Gallic acid or derivatives
Butyrophenone
Phenylketone
Phenoxy compound
Phenol ether
Resorcinol
Benzoyl
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Benzenoid
Monosaccharide
Vinylogous acid
1,2-diol
Secondary alcohol
Ketone
Lactone
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tannin (CHEBI:66228 )

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	4.37	ChemAxon
pKa (Strongest Acidic)	7.49	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	174.48 m³·mol⁻¹	ChemAxon
Polarizability	67.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014626

Chemspider ID

8276929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10101397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhou XG, Qiu WQ, Yu L, Pan R, Teng JF, Sang ZP, Law BY, Zhao Y, Zhang L, Yan L, Tang Y, Sun XL, Wong VKW, Yu CL, Wu JM, Qin DL, Wu AG: Targeting microglial autophagic degradation of the NLRP3 inflammasome for identification of thonningianin A in Alzheimer's disease. Inflamm Regen. 2022 Aug 3;42(1):25. doi: 10.1186/s41232-022-00209-7. [PubMed:35918778 ]
Pompermaier L, Heiss EH, Alilou M, Mayr F, Monizi M, Lautenschlaeger T, Schuster D, Schwaiger S, Stuppner H: Dihydrochalcone Glucosides from the Subaerial Parts of Thonningia sanguinea and Their in Vitro PTP1B Inhibitory Activities. J Nat Prod. 2018 Sep 28;81(9):2091-2100. doi: 10.1021/acs.jnatprod.8b00450. Epub 2018 Sep 12. [PubMed:30207720 ]
Sun ZL, Zhang YZ, Zhang F, Zhang JW, Zheng GC, Tan L, Wang CZ, Zhou LD, Zhang QH, Yuan CS: Quality assessment of Penthorum chinense Pursh through multicomponent qualification and fingerprint, chemometric, and antihepatocarcinoma analyses. Food Funct. 2018 Jul 17;9(7):3807-3814. doi: 10.1039/c8fo00754c. [PubMed:29932194 ]
Huang D, Jiang Y, Chen W, Yao F, Sun L: Polyphenols with anti-proliferative activities from Penthorum chinense Pursh. Molecules. 2014 Jul 29;19(8):11045-55. doi: 10.3390/molecules190811045. [PubMed:25076141 ]
LOTUS database [Link]

Showing NP-Card for (10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione (NP0179019)

MOL for NP0179019 ((10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione)

3D MOL for NP0179019 ((10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione)

3D SDF for NP0179019 ((10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione)

3D-SDF for NP0179019 ((10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione)

PDB for NP0179019 ((10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione)

3D PDB for NP0179019 ((10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione)

SMILES for NP0179019 ((10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione)

INCHI for NP0179019 ((10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione)

Structure for NP0179019 ((10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione)

3D Structure for NP0179019 ((10s,11r,12r,13s,15r)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaene-8,18-dione)