NP-MRD: Showing NP-Card for smilaside A (NP0028657)

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Record Information

Version

2.0

Created at

2021-06-19 20:29:05 UTC

Updated at

2021-06-29 23:55:34 UTC

NP-MRD ID

NP0028657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

smilaside A

Provided By

JEOL Database JEOL Logo

Description

smilaside A is found in Amilax china and Smilax china . smilaside A was first documented in 2005 (Kuo, Y.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122293D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122293D          

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 35 83  1  6  0  0  0
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 18 68  1  6  0  0  0
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 48 91  1  0  0  0  0
 55 97  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028657

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]2(O[C@@]2([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])O[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)31(45)32(46)35(52-27)55-36(17-37)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)30(44)26(54-36)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,27+,30+,31+,32+,33+,34+,35-,36+/m1/s1

> <INCHI_KEY>
ZRDGSDOGCXGCQI-ZRSVDNDHSA-N

> <FORMULA>
C36H42O19

> <MOLECULAR_WEIGHT>
778.713

> <EXACT_MASS>
778.232029132

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.62250603479616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5S)-5-{[(2R,3S,4S,5R,6S)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.4987241183333349

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.16548865841872

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.56561907157789

> <JCHEM_PKA_STRONGEST_BASIC>
-3.456557846899212

> <JCHEM_POLAR_SURFACE_AREA>
272.72999999999996

> <JCHEM_REFRACTIVITY>
183.1007

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5S)-5-{[(2R,3S,4S,5R,6S)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
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  1 58  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.961  -1.571   2.667  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.029  -0.567   3.672  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.684   0.707   3.299  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.372   1.129   2.005  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.038   2.473   1.755  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.300   2.962   0.411  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268   2.506  -0.715  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.133   3.055  -2.023  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.056   3.830  -2.207  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.701   2.544  -2.958  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.326   2.833  -4.310  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.016   1.864  -5.275  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.606   0.519  -4.984  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.712  -0.219  -4.415  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.007  -1.436  -5.329  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.485  -1.034  -6.616  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.400  -0.639  -3.082  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.129  -1.259  -2.914  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.647  -0.409  -2.065  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.960  -0.926  -1.821  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.749   0.170  -1.080  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.112  -0.175  -0.800  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.962  -0.104  -1.861  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.359  -0.421  -1.424  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.638   0.149  -3.011  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.862  -2.234  -1.011  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.191  -2.781  -0.845  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.369  -3.621   0.208  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.806  -4.020   0.328  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.470  -4.000   0.946  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.970  -3.237  -1.769  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.621  -4.400  -0.993  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.353  -2.613  -2.224  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.014  -3.539  -3.103  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.947   0.726  -4.377  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.226   1.243  -3.053  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.941   0.380  -2.283  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.454  -0.665  -2.649  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.959   0.894  -0.898  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.482   0.131   0.074  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.478   0.445   1.513  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.681  -0.614   2.414  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.651  -0.397   3.791  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.426   0.885   4.267  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.357   1.065   5.622  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.257   1.969   3.400  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.064   3.177   4.019  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.901   4.311   3.176  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.289   1.743   2.021  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.538   1.870  -5.290  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.123   3.118  -4.936  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.018   3.377   2.825  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.300   2.964   4.118  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.659   1.642   4.338  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.002   1.274   5.611  0.00  0.00           O+0
HETATM   56  H   UNK     0       0.058  -1.672   2.279  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.239  -2.524   3.127  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.671  -1.373   1.858  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.384   0.427   1.179  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.041   3.758   0.364  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.016   1.724  -0.729  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.759   2.712  -4.419  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.598   3.869  -4.542  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.649   2.102  -6.281  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.099  -2.025  -5.492  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.758  -2.086  -4.867  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.611  -1.851  -7.130  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.389  -1.400  -3.871  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.456  -1.127  -2.778  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.708   1.117  -1.634  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.268   0.378  -0.117  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.635   0.206  -0.572  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.051  -0.207  -2.243  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.434  -1.479  -1.163  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.420  -2.018  -0.029  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.410  -3.148   0.593  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.908  -4.772   1.116  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.151  -4.457  -0.612  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.518  -3.628  -2.636  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.121  -4.393  -0.149  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.017  -2.481  -1.359  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.020  -4.387  -2.613  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.861   0.265  -4.770  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.491   1.852  -0.724  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.913  -0.836  -0.189  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.846  -1.627   2.053  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.788  -1.220   4.484  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.101   2.002   5.736  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.747   5.184   3.817  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.801   4.489   2.579  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.019   4.207   2.536  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.163   2.569   1.332  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.864   1.637  -6.311  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.179   3.124  -3.961  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.294   4.416   2.660  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.277   3.666   4.946  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.339   0.359   5.527  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1                                                       
CONECT    3   54    4    2                                                  
CONECT    4    3    5   59                                                  
CONECT    5    4   52    6                                                  
CONECT    6    7    5   60                                                  
CONECT    7    6    8   61                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   12   10   62   63                                             
CONECT   12   50   13   11   64                                             
CONECT   13   12   14                                                       
CONECT   14   13   35   15   17                                             
CONECT   15   14   16   65   66                                             
CONECT   16   15   67                                                       
CONECT   17   14   18                                                       
CONECT   18   33   19   17   68                                             
CONECT   19   18   20                                                       
CONECT   20   19   26   21   69                                             
CONECT   21   22   20   70   71                                             
CONECT   22   23   21                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   72   73   74                                             
CONECT   25   23                                                            
CONECT   26   31   20   27   75                                             
CONECT   27   28   26                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   76   77   78                                             
CONECT   30   28                                                            
CONECT   31   26   33   32   79                                             
CONECT   32   31   80                                                       
CONECT   33   31   18   34   81                                             
CONECT   34   33   82                                                       
CONECT   35   50   14   36   83                                             
CONECT   36   35   37                                                       
CONECT   37   39   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40   37   84                                                  
CONECT   40   41   39   85                                                  
CONECT   41   49   42   40                                                  
CONECT   42   41   43   86                                                  
CONECT   43   42   44   87                                                  
CONECT   44   45   43   46                                                  
CONECT   45   44   88                                                       
CONECT   46   49   47   44                                                  
CONECT   47   46   48                                                       
CONECT   48   47   89   90   91                                             
CONECT   49   46   41   92                                                  
CONECT   50   35   12   51   93                                             
CONECT   51   50   94                                                       
CONECT   52   53    5   95                                                  
CONECT   53   52   54   96                                                  
CONECT   54    3   55   53                                                  
CONECT   55   54   97                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    4                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   45                                                            
CONECT   89   48                                                            
CONECT   90   48                                                            
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   50                                                            
CONECT   94   51                                                            
CONECT   95   52                                                            
CONECT   96   53                                                            
CONECT   97   55                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  200    0
END

RDKit          3D

97100  0  0  0  0  0  0  0  0999 V2000
   -0.9612   -1.5709    2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291   -0.5666    3.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    0.7065    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    1.1292    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    2.4726    1.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997    2.9618    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    2.5059   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    3.0555   -2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    3.8297   -2.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    2.5436   -2.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    2.8330   -4.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.8638   -5.2754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6059    0.5185   -4.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -0.2190   -4.4152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0068   -1.4357   -5.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.0335   -6.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.6385   -3.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -1.2593   -2.9143 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6469   -0.4094   -2.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -0.9258   -1.8205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7486    0.1698   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125   -0.1753   -0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -0.1044   -1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3591   -0.4208   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    0.1490   -3.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -2.2337   -1.0107 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1905   -2.7812   -0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -3.6211    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -4.0199    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -4.0003    0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -3.2375   -1.7690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6209   -4.4004   -0.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -2.6126   -2.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0139   -3.5392   -3.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    0.7257   -4.3769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2264    1.2433   -3.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    0.3801   -2.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541   -0.6646   -2.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    0.8937   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817    0.1308    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.4454    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809   -0.6137    2.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6510   -0.3969    3.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260    0.8848    4.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    1.0651    5.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    1.9686    3.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    3.1771    4.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    4.3105    3.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    1.7429    2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    1.8704   -5.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1234    3.1181   -4.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    3.3767    2.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    2.9637    4.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    1.6419    4.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.2737    5.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.6718    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -2.5238    3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -1.3729    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.4268    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    3.7584    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    1.7241   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    2.7118   -4.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    3.8685   -4.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    2.1017   -6.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -2.0254   -5.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -2.0860   -4.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -1.8513   -7.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -1.4001   -3.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.1275   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    1.1170   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    0.3781   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    0.2062   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0515   -0.2066   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -1.4788   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198   -2.0175   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -3.1483    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -4.7719    1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1514   -4.4566   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -3.6277   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -4.3926   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167   -2.4812   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205   -4.3869   -2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    0.2648   -4.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4912    1.8520   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -0.8358   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458   -1.6268    2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -1.2205    4.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    2.0023    5.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465    5.1839    3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    4.4892    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    4.2074    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    2.5692    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    1.6366   -6.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    3.1240   -3.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    4.4162    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    3.6661    4.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    0.3590    5.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 49  2  0
  6  7  2  0
 49 41  1  0
 35 50  1  0
 12 50  1  0
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  1 57  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₂O₁₉

Average Mass

778.7130 Da

Monoisotopic Mass

778.23203 Da

IUPAC Name

[(2R,3S,4S,5S)-5-{[(2R,3S,4S,5R,6S)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-3-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]2(O[C@@]2([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])O[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)31(45)32(46)35(52-27)55-36(17-37)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)30(44)26(54-36)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,27+,30+,31+,32+,33+,34+,35-,36+/m1/s1

InChI Key

ZRDGSDOGCXGCQI-ZRSVDNDHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Amilax china	JEOL database	Kuo, Y.-H., et al, J. Nat. Prod. 68, 1475 (2005)
Smilax china	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	1.86	ALOGPS
logP	1.5	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	272.73 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	183.1 m³·mol⁻¹	ChemAxon
Polarizability	73.62 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Kuo, Y.-H., et al. (2005). Kuo, Y.-H., et al, J. Nat. Prod. 68, 1475 (2005). J. Nat. Prod..

Showing NP-Card for smilaside A (NP0028657)

MOL for NP0028657 (smilaside A)

3D MOL for NP0028657 (smilaside A)

3D SDF for NP0028657 (smilaside A)

3D-SDF for NP0028657 (smilaside A)

PDB for NP0028657 (smilaside A)

3D PDB for NP0028657 (smilaside A)

SMILES for NP0028657 (smilaside A)

INCHI for NP0028657 (smilaside A)

Structure for NP0028657 (smilaside A)

3D Structure for NP0028657 (smilaside A)