NP-MRD: Showing NP-Card for 4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+ (NP0033786)

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Record Information

Version

2.0

Created at

2021-06-20 17:42:21 UTC

Updated at

2021-06-30 00:03:47 UTC

NP-MRD ID

NP0033786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL507011 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. 4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+ is found in Adina polycephala. 4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+ was first documented in 2008 (Zhang, Y., et al.). Based on a literature review very few articles have been published on CHEMBL507011.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119423D          

 98102  0  0  0  0            999 V2000
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   -6.7859   -2.5157   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5257   -4.9698    1.6390 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2449   -3.9541   -1.1084 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202119423D          

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 26 27  2  0  0  0  0
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  5  4  1  0  0  0  0
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  3  2  1  0  0  0  0
 34 35  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
 21 22  1  0  0  0  0
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  4 60  1  0  0  0  0
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 35 76  1  0  0  0  0
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 35 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C([H])C(OC([H])([H])[H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C5=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O20/c1-47-20-12-17(6-7-18(20)37)53-35-31(43)29(41)27(39)24(55-35)13-51-33(45)15-5-8-19(21(9-15)48-2)54-36-32(44)30(42)28(40)25(56-36)14-52-34(46)16-10-22(49-3)26(38)23(11-16)50-4/h5-12,24-25,27-32,35-44H,13-14H2,1-4H3/t24-,25-,27-,28-,29+,30+,31-,32-,35-,36-/m1/s1

> <INCHI_KEY>
OCULIFYKQDFJQQ-JRGOIJCHSA-N

> <FORMULA>
C36H42O20

> <MOLECULAR_WEIGHT>
794.712

> <EXACT_MASS>
794.226943752

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.61476323765181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy}carbonyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.582762977333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.265391709811427

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.428603362463962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491104813805872

> <JCHEM_POLAR_SURFACE_AREA>
288.28

> <JCHEM_REFRACTIVITY>
183.76720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy}carbonyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
   -5.7357   -1.6474   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859   -2.5157   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47 90  1  6
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 35 78  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.736  -1.647  -0.612  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.786  -2.516  -0.201  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.409  -3.690   0.401  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.099  -4.115   0.645  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.874  -5.334   1.297  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.653  -5.857   1.623  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.526  -4.970   1.639  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.904  -4.919   0.353  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.761  -4.049   0.334  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.245  -3.954  -1.108  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.646  -2.839  -1.216  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.260  -2.682  -2.407  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.106  -3.377  -3.397  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.160  -1.496  -2.354  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.328  -0.745  -1.186  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.141   0.390  -1.188  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.806   0.781  -2.355  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.625   1.880  -2.447  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.490   2.892  -1.442  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.187   3.480  -1.471  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.005   4.456  -0.432  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.549   4.953  -0.469  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.620   3.866  -0.652  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.467   3.012   0.383  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.940   3.135   1.500  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.369   1.856  -0.038  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.976   1.077   0.960  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.735  -0.042   0.614  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.372  -0.872   1.499  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.263  -0.558   2.882  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.858  -0.369  -0.743  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.578  -1.481  -1.112  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.251   0.395  -1.750  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.449  -0.070  -3.026  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.852   0.676  -4.081  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.507   1.515  -1.393  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.987   5.621  -0.627  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.886   6.565   0.439  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.422   5.090  -0.705  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.304   6.175  -1.032  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.541   3.975  -1.745  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.879   3.454  -1.702  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.671   0.007  -3.526  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.373   0.449  -4.620  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.329  -0.350  -5.795  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.842  -1.122  -3.520  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.322  -4.561   1.303  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.443  -3.678   1.392  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.275  -4.716   2.703  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.703  -5.318   3.567  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.544  -5.561   2.669  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.103  -5.589   3.993  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.958  -6.141   1.663  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.264  -5.729   1.414  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.476  -4.508   0.793  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.766  -4.114   0.563  0.00  0.00           O+0
HETATM   57  H   UNK     0      -5.124  -1.334   0.240  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.132  -2.117  -1.394  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.193  -0.750  -1.040  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.260  -3.510   0.320  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.828  -3.968   1.974  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.070  -3.046   0.647  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.266  -4.882  -1.394  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.087  -3.808  -1.796  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.824  -1.027  -0.262  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.230   0.940  -0.258  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.712   2.455  -0.459  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.180   3.968   0.535  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.402   5.607  -1.335  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.288   5.530   0.426  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.834   1.367   1.997  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.701   0.421   3.100  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.830  -1.309   3.440  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.222  -0.612   3.216  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.479  -1.535  -2.083  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.239   0.691  -3.988  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.259   1.691  -4.124  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.099   0.176  -5.023  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.005   2.116  -2.145  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.757   6.158  -1.556  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.653   7.163   0.328  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.747   4.733   0.280  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.165   5.753  -1.228  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.397   4.385  -2.753  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.884   2.686  -2.309  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.315  -0.385  -6.208  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.975   0.120  -6.543  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.716  -1.356  -5.606  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.703  -1.726  -4.412  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.702  -5.533   0.964  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.978  -4.021   2.136  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.482  -3.729   3.138  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.213  -5.550   4.383  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.295  -6.599   2.414  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.966  -6.040   3.908  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.783  -7.098   2.149  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.107  -6.351   1.700  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.686  -3.249   0.117  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    4   55    2                                                  
CONECT    4    3    5   60                                                  
CONECT    5    6   53    4                                                  
CONECT    6    5    7                                                       
CONECT    7   51    8    6   61                                             
CONECT    8    9    7                                                       
CONECT    9   47    8   10   62                                             
CONECT   10   11    9   63   64                                             
CONECT   11   12   10                                                       
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   46                                                  
CONECT   15   16   14   65                                                  
CONECT   16   17   15   66                                                  
CONECT   17   18   43   16                                                  
CONECT   18   17   19                                                       
CONECT   19   41   20   18   67                                             
CONECT   20   21   19                                                       
CONECT   21   37   20   22   68                                             
CONECT   22   23   21   69   70                                             
CONECT   23   22   24                                                       
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   36   27   24                                                  
CONECT   27   26   28   71                                                  
CONECT   28   31   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   72   73   74                                             
CONECT   31   28   33   32                                                  
CONECT   32   31   75                                                       
CONECT   33   31   36   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   76   77   78                                             
CONECT   36   33   26   79                                                  
CONECT   37   39   21   38   80                                             
CONECT   38   37   81                                                       
CONECT   39   41   37   40   82                                             
CONECT   40   39   83                                                       
CONECT   41   19   39   42   84                                             
CONECT   42   41   85                                                       
CONECT   43   44   17   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   86   87   88                                             
CONECT   46   14   43   89                                                  
CONECT   47   49    9   48   90                                             
CONECT   48   47   91                                                       
CONECT   49   51   47   50   92                                             
CONECT   50   49   93                                                       
CONECT   51    7   49   52   94                                             
CONECT   52   51   95                                                       
CONECT   53    5   54   96                                                  
CONECT   54   55   53   97                                                  
CONECT   55    3   54   56                                                  
CONECT   56   55   98                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    4                                                            
CONECT   61    7                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   19                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   27                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   45                                                            
CONECT   87   45                                                            
CONECT   88   45                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   50                                                            
CONECT   94   51                                                            
CONECT   95   52                                                            
CONECT   96   53                                                            
CONECT   97   54                                                            
CONECT   98   56                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  204    0
END

RDKit          3D

98102  0  0  0  0  0  0  0  0999 V2000
   -5.7357   -1.6474   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859   -2.5157   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092   -3.6902    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -4.1151    0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738   -5.3338    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529   -5.8570    1.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -4.9698    1.6390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9044   -4.9192    0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -4.0486    0.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2449   -3.9541   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -2.8389   -1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605   -2.6815   -2.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059   -3.3766   -3.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -1.4959   -2.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -0.7449   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    0.3895   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057    0.7809   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    1.8803   -2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    2.8922   -1.4419 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1873    3.4803   -1.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    4.4563   -0.4316 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5494    4.9531   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    3.8660   -0.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668    3.0118    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    3.1355    1.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    1.8564   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    1.0765    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -0.0423    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717   -0.8721    1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -0.5578    2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -0.3689   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -1.4808   -1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    0.3951   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494   -0.0701   -3.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    0.6758   -4.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    1.5147   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    5.6210   -0.6270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8855    6.5649    0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    5.0901   -0.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3039    6.1754   -1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    3.9752   -1.7454 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8793    3.4541   -1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    0.0069   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    0.4489   -4.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287   -0.3499   -5.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -1.1220   -3.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -4.5613    1.3027 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4431   -3.6777    1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -4.7158    2.7031 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029   -5.3183    3.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -5.5609    2.6687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1030   -5.5892    3.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9577   -6.1415    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643   -5.7295    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4758   -4.5084    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7661   -4.1143    0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244   -1.3343    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323   -2.1172   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1929   -0.7499   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -3.5105    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -3.9679    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -3.0455    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -4.8822   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -3.8075   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244   -1.0266   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298    0.9400   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    2.4553   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    3.9683    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    5.6075   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    5.5297    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    1.3665    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    0.4214    3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -1.3093    3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.6116    3.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -1.5351   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    0.6908   -3.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    1.6912   -4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    0.1764   -5.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    2.1162   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7574    6.1579   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    7.1631    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475    4.7332    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654    5.7531   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    4.3846   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8840    2.6861   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152   -0.3851   -6.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    0.1197   -6.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -1.3564   -5.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -1.7260   -4.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -5.5332    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -4.0213    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -3.7295    3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -5.5495    4.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -6.5989    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -6.0404    3.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831   -7.0981    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1065   -6.3512    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6860   -3.2488    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  1  0
 12 11  1  0
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  2  1  1  0
 43 44  1  0
  4  3  2  0
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  9  8  1  0
  8  7  1  0
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 35 77  1  0
 35 78  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₂O₂₀

Average Mass

794.7120 Da

Monoisotopic Mass

794.22694 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy}carbonyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C([H])C(OC([H])([H])[H])=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C5=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C36H42O20/c1-47-20-12-17(6-7-18(20)37)53-35-31(43)29(41)27(39)24(55-35)13-51-33(45)15-5-8-19(21(9-15)48-2)54-36-32(44)30(42)28(40)25(56-36)14-52-34(46)16-10-22(49-3)26(38)23(11-16)50-4/h5-12,24-25,27-32,35-44H,13-14H2,1-4H3/t24-,25-,27-,28-,29+,30+,31-,32-,35-,36-/m1/s1

InChI Key

OCULIFYKQDFJQQ-JRGOIJCHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Adina polycephala	JEOL database	Zhang, Y., et al, J. Nat. Prod. 71, 905 (2008)

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
Phenolic glycoside
Gallic acid or derivatives
O-glycosyl compound
Glycosyl compound
M-methoxybenzoic acid or derivatives
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Methoxyphenol
Benzoate ester
Dimethoxybenzene
M-dimethoxybenzene
4-alkoxyphenol
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monosaccharide
Oxane
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.18	ALOGPS
logP	0.58	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	288.28 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	183.77 m³·mol⁻¹	ChemAxon
Polarizability	77.61 Å³	ChemAxon
Number of Rings	5	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

Not Available

Chemspider ID

23340704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24878851

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, Y., et al. (2008). Zhang, Y., et al, J. Nat. Prod. 71, 905 (2008) . J. Nat. Prod..

Showing NP-Card for 4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+ (NP0033786)

MOL for NP0033786 (4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+)

3D MOL for NP0033786 (4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+)

3D SDF for NP0033786 (4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+)

3D-SDF for NP0033786 (4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+)

PDB for NP0033786 (4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+)

3D PDB for NP0033786 (4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+)

SMILES for NP0033786 (4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+)

INCHI for NP0033786 (4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+)

Structure for NP0033786 (4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+)

3D Structure for NP0033786 (4-O-{6-O-[4-O-(6-O-syringyloyl-beta-D-glucopyranosyl)vanilloyl]-beta-D-gl+)