NP-MRD: Showing NP-Card for isochionoside J (NP0039481)

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Record Information

Version

2.0

Created at

2021-06-20 21:54:00 UTC

Updated at

2021-06-30 00:12:50 UTC

NP-MRD ID

NP0039481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isochionoside J

Provided By

JEOL Database JEOL Logo

Description

Isochionoside J belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. isochionoside J is found in Veronica, Chionohebe and Veronica thomsonii. isochionoside J was first documented in 2010 (Taskova, R. M., et al.). Based on a literature review very few articles have been published on Isochionoside J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123543D          

102106  0  0  0  0            999 V2000
   -0.7643   -0.8046   -6.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    0.1735   -5.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    1.5390   -6.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    2.6326   -5.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    4.0070   -6.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    4.4617   -7.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    5.7927   -7.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    6.6586   -6.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5483    6.2182   -5.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8547   -0.9681   -3.7776 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123543D          

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M  END
> <DATABASE_ID>
NP0039481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O21/c36-11-20-24(43)27(46)29(48)34(52-20)56-32-28(47)25(44)21(12-37)53-35(32)55-31-26(45)22(13-51-23(42)6-3-14-1-4-16(38)18(40)9-14)54-33(30(31)49)50-8-7-15-2-5-17(39)19(41)10-15/h1-6,9-10,20-22,24-41,43-49H,7-8,11-13H2/b6-3+/t20-,21-,22-,24-,25-,26-,27+,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1

> <INCHI_KEY>
JGGVWWZQGUNVGF-PTNQPDIHSA-N

> <FORMULA>
C35H46O21

> <MOLECULAR_WEIGHT>
802.732

> <EXACT_MASS>
802.253158501

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
79.88423592927536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.9983202519999992

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643103150584167

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010195317953855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842890742

> <JCHEM_POLAR_SURFACE_AREA>
344.67

> <JCHEM_REFRACTIVITY>
182.36010000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
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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  O   UNK     0      -0.764  -0.805  -6.279  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.281   0.174  -5.761  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.123   1.539  -6.309  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.548   2.633  -5.657  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.241   4.007  -6.060  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.366   4.462  -7.380  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.076   5.793  -7.697  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.668   6.659  -6.692  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.384   7.958  -7.001  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.548   6.218  -5.378  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.142   7.116  -4.429  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.836   4.899  -5.055  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.993   0.185  -4.612  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.855  -0.968  -3.778  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.061  -0.572  -2.304  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.054  -1.777  -1.529  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.331  -1.558  -0.145  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.322  -2.804   0.558  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.315  -3.711   0.080  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.433  -4.896   1.041  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.212  -5.787   1.030  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.132  -6.884   0.156  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.998  -7.702   0.139  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.057  -7.415   0.995  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.194  -8.175   1.027  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.013  -6.325   1.858  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.039  -6.048   2.688  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.134  -5.509   1.884  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.248  -0.659   0.481  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.548  -0.351   1.853  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.148   0.650  -0.298  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.007   1.370   0.176  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.317   2.654   0.717  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.488   3.570  -0.368  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.785   4.898   0.100  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.157   5.800  -1.092  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.031   6.177  -1.893  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.407   5.431   0.903  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.168   6.763   1.359  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.672   4.514   2.100  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.859   4.988   2.762  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.843   3.066   1.640  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.823   2.239   2.816  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.804   1.201   2.809  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.133  -0.056   2.953  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.055  -1.157   3.006  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.256  -2.466   3.105  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.140  -3.577   3.224  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.038  -1.014   4.187  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.055  -2.023   4.189  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.749   0.339   4.112  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.558   0.546   5.280  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.740   1.473   3.997  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.427   2.728   3.833  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.978   0.405  -1.801  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.058   1.670  -2.465  0.00  0.00           O+0
HETATM   57  H   UNK     0      -0.547   1.595  -7.225  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.077   2.546  -4.711  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.697   3.792  -8.170  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.170   6.150  -8.718  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.123   8.355  -6.146  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.105   6.649  -3.563  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.736   4.552  -4.030  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.872  -1.442  -3.895  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.612  -1.704  -4.072  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.046  -0.092  -2.223  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.322  -1.101  -0.023  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.050  -4.053  -0.927  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.284  -3.199   0.036  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.597  -4.533   2.063  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.313  -5.494   0.777  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.956  -7.106  -0.518  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.960  -8.545  -0.544  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.101  -8.880   0.363  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.671  -6.778   2.510  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.172  -4.658   2.557  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.284  -1.183   0.472  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.705  -0.053   2.257  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.055   1.247  -0.131  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.241   2.583   1.306  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.680   4.844   0.736  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.855   5.275  -1.751  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.640   6.720  -0.747  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.484   6.805  -1.345  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.309   5.461   0.280  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.856   6.926   2.038  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.135   4.599   2.838  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.223   4.239   3.287  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.805   2.984   1.117  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.368   1.188   1.868  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.627  -1.194   2.068  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.636  -2.597   2.213  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.587  -2.451   3.973  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.594  -4.385   3.084  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.504  -1.089   5.142  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.601  -2.869   3.965  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.446   0.362   3.264  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.039  -0.300   5.403  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.161   1.559   4.925  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.134   2.709   4.512  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.022  -0.004  -1.994  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.511   2.300  -1.949  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1   13                                                  
CONECT    3    2    4   57                                                  
CONECT    4    5    3   58                                                  
CONECT    5    6   12    4                                                  
CONECT    6    5    7   59                                                  
CONECT    7    8    6   60                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   61                                                       
CONECT   10   11   12    8                                                  
CONECT   11   10   62                                                       
CONECT   12    5   10   63                                                  
CONECT   13   14    2                                                       
CONECT   14   13   15   64   65                                             
CONECT   15   55   16   14   66                                             
CONECT   16   15   17                                                       
CONECT   17   29   16   18   67                                             
CONECT   18   19   17                                                       
CONECT   19   20   18   68   69                                             
CONECT   20   21   19   70   71                                             
CONECT   21   22   28   20                                                  
CONECT   22   21   23   72                                                  
CONECT   23   22   24   73                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   74                                                       
CONECT   26   24   28   27                                                  
CONECT   27   26   75                                                       
CONECT   28   26   21   76                                                  
CONECT   29   17   31   30   77                                             
CONECT   30   29   78                                                       
CONECT   31   29   55   32   79                                             
CONECT   32   31   33                                                       
CONECT   33   42   34   32   80                                             
CONECT   34   35   33                                                       
CONECT   35   38   34   36   81                                             
CONECT   36   37   35   82   83                                             
CONECT   37   36   84                                                       
CONECT   38   40   35   39   85                                             
CONECT   39   38   86                                                       
CONECT   40   42   38   41   87                                             
CONECT   41   40   88                                                       
CONECT   42   33   40   43   89                                             
CONECT   43   42   44                                                       
CONECT   44   53   45   43   90                                             
CONECT   45   46   44                                                       
CONECT   46   49   45   47   91                                             
CONECT   47   48   46   92   93                                             
CONECT   48   47   94                                                       
CONECT   49   51   46   50   95                                             
CONECT   50   49   96                                                       
CONECT   51   53   49   52   97                                             
CONECT   52   51   98                                                       
CONECT   53   44   51   54   99                                             
CONECT   54   53  100                                                       
CONECT   55   31   15   56  101                                             
CONECT   56   55  102                                                       
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    9                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   17                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   44                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   51                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   54                                                            
CONECT  101   55                                                            
CONECT  102   56                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  212    0
END

RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   -0.7643   -0.8046   -6.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    0.1735   -5.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    1.5390   -6.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    2.6326   -5.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    4.0070   -6.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    4.4617   -7.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    5.7927   -7.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    6.6586   -6.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    7.9578   -7.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    6.2182   -5.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    7.1163   -4.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    4.8991   -5.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928    0.1846   -4.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -0.9681   -3.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613   -0.5717   -2.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0537   -1.7770   -1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -1.5579   -0.1454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3219   -2.8040    0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -3.7109    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326   -4.8956    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117   -5.7866    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -6.8838    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -7.7020    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -7.4148    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -8.1751    1.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -6.3246    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -6.0485    2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338   -5.5092    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.6593    0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5480   -0.3507    1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    0.6495   -0.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0071    1.3696    0.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165    2.6539    0.7166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4875    3.5695   -0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    4.8984    0.1004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1565    5.7996   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    6.1769   -1.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    5.4313    0.9034 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1676    6.7631    1.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    4.5141    2.0997 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8586    4.9881    2.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    3.0655    1.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8229    2.2386    2.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.2007    2.8086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1325   -0.0558    2.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -1.1574    3.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2555   -2.4662    3.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399   -3.5770    3.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -1.0137    4.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0550   -2.0229    4.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    0.3388    4.1115 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5576    0.5456    5.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    1.4729    3.9969 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4266    2.7280    3.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.4050   -1.8006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0583    1.6700   -2.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    1.5950   -7.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    2.5458   -4.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    3.7917   -8.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    6.1504   -8.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2230    4.2393    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₂₁

Average Mass

802.7320 Da

Monoisotopic Mass

802.25316 Da

IUPAC Name

[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C([H])([H])C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C35H46O21/c36-11-20-24(43)27(46)29(48)34(52-20)56-32-28(47)25(44)21(12-37)53-35(32)55-31-26(45)22(13-51-23(42)6-3-14-1-4-16(38)18(40)9-14)54-33(30(31)49)50-8-7-15-2-5-17(39)19(41)10-15/h1-6,9-10,20-22,24-41,43-49H,7-8,11-13H2/b6-3+/t20-,21-,22-,24-,25-,26-,27+,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1

InChI Key

JGGVWWZQGUNVGF-PTNQPDIHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Veronica chionohebe	JEOL database	Taskova, R. M., et al, Chem. Pharm. Bull. 58, 703 (2010)
Veronica thomsonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Acetal
Carbonyl group
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
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	-0.47	ALOGPS
logP	-2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	182.36 m³·mol⁻¹	ChemAxon
Polarizability	79.88 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46209897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taskova, R. M., et al. (2010). Taskova, R. M., et al, Chem. Pharm. Bull. 58, 703 (2010). Chem. Pharm. Bull..

Showing NP-Card for isochionoside J (NP0039481)

MOL for NP0039481 (isochionoside J)

3D MOL for NP0039481 (isochionoside J)

3D SDF for NP0039481 (isochionoside J)

3D-SDF for NP0039481 (isochionoside J)

PDB for NP0039481 (isochionoside J)

3D PDB for NP0039481 (isochionoside J)

SMILES for NP0039481 (isochionoside J)

INCHI for NP0039481 (isochionoside J)

Structure for NP0039481 (isochionoside J)

3D Structure for NP0039481 (isochionoside J)