NP-MRD: Showing NP-Card for itoside J (NP0033751)

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Record Information

Version

2.0

Created at

2021-06-20 17:40:53 UTC

Updated at

2021-06-30 00:03:43 UTC

NP-MRD ID

NP0033751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

itoside J

Provided By

JEOL Database JEOL Logo

Description

itoside J is found in Itoa orientalis. itoside J was first documented in 2008 (Chai, X. Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119403D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202119403D          

101106  0  0  0  0            999 V2000
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  2  3  1  0  0  0  0
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  2  1  2  0  0  0  0
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  7 48  1  0  0  0  0
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  5  6  1  0  0  0  0
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  5  4  1  0  0  0  0
  7  8  1  0  0  0  0
 56 98  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0033751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(\C([H])=C2\C(=O)[C@](O[H])(C([H])=C([H])C2([H])[H])C(=O)OC([H])([H])C2=C([H])C(O[H])=C([H])C([H])=C2O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O19/c41-16-27-29(44)31(46)33(48)37(58-27)56-25-10-8-23(42)14-21(25)13-20-7-4-12-40(53,35(20)50)39(52)55-17-22-15-24(43)9-11-26(22)57-38-34(49)32(47)30(45)28(59-38)18-54-36(51)19-5-2-1-3-6-19/h1-6,8-15,27-34,37-38,41-49,53H,7,16-18H2/b20-13+/t27-,28-,29-,30-,31+,32+,33-,34-,37-,38-,40-/m1/s1

> <INCHI_KEY>
VJDJBHKKFHYOAP-ISTZZBHDSA-N

> <FORMULA>
C40H42O19

> <MOLECULAR_WEIGHT>
826.757

> <EXACT_MASS>
826.232029132

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
81.08353100040257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-{[(1R,5E)-1-hydroxy-5-[(5-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)oxan-2-yl]methyl benzoate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.939149987666667

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.882940513584504

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.355007589398117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110483481084

> <JCHEM_POLAR_SURFACE_AREA>
308.89

> <JCHEM_REFRACTIVITY>
198.4642

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-{[(1R,5E)-1-hydroxy-5-[(5-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)oxan-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
    2.0352   -2.7216    0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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 30 77  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  O   UNK     0       2.035  -2.722   0.455  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.818  -2.110  -0.582  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.128  -2.561  -1.655  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.577  -3.882  -1.506  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.181  -4.271  -2.784  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.258  -3.338  -2.970  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.075  -3.634  -4.104  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.092  -2.622  -4.257  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.190  -2.889  -3.481  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.166  -3.752  -3.986  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.312  -4.011  -3.238  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.479  -3.394  -2.005  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.614  -3.677  -1.306  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.519  -2.515  -1.504  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.363  -2.232  -2.251  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.289  -1.310  -1.721  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.812  -0.403  -0.742  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.842   0.325  -0.110  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.648   0.254  -0.383  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.443   1.210   1.009  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.498   2.046   0.542  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.025   0.327   2.088  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.442   0.097   3.276  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.118   0.678   3.700  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.433   1.445   2.607  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.118   1.536   2.353  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.905   0.858   3.150  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.310  -0.421   2.753  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.296  -1.090   3.469  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.741  -2.319   3.079  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.858  -0.518   4.605  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.445   0.751   5.020  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.486   1.447   4.279  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.047   2.684   4.676  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.090   3.674   4.623  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.762   3.757   5.884  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.797   4.754   5.899  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.559   4.668   7.231  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.789   5.139   8.336  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.190   6.142   5.658  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.202   7.151   5.631  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.439   6.140   4.327  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.801   7.415   4.148  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.405   5.016   4.290  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.807   5.015   2.984  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.334   2.095   1.612  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.166   3.269   1.274  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.234  -3.590  -5.392  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.012  -3.941  -6.549  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.071  -4.569  -5.274  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.789  -4.462  -6.420  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.745  -4.291  -4.010  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.743  -5.306  -3.873  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.301  -0.730  -0.831  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.448  -0.290  -0.159  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.901   1.019  -0.333  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.208   1.890  -1.174  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.062   1.457  -1.841  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.605   0.149  -1.670  0.00  0.00           C+0
HETATM   60  H   UNK     0      -0.124  -3.866  -0.662  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.382  -4.597  -1.301  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.607  -5.270  -2.620  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.533  -4.627  -3.991  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.042  -4.221  -4.957  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.076  -4.684  -3.617  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.628  -3.135  -0.499  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.666  -2.044  -0.537  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.512  -1.929  -1.258  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.867  -0.718  -2.541  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.064   2.838   0.167  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.987  -0.131   1.868  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.945  -0.540   4.002  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.289   1.346   4.552  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.490  -0.148   4.053  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.260   2.090   1.494  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.848  -0.887   1.889  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.380  -2.532   2.190  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.612  -1.060   5.169  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.866   1.181   5.924  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.808   3.425   3.828  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.518   4.511   5.107  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.818   3.626   7.444  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.487   5.248   7.192  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.841   6.111   8.323  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.488   6.407   6.458  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.757   7.946   5.270  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.143   6.045   3.491  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.194   7.290   3.389  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.599   5.227   5.004  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.126   4.312   2.988  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.851  -2.577  -5.570  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.751  -3.302  -6.579  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.435  -5.604  -5.274  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.190  -4.488  -7.193  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.266  -3.333  -4.124  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.192  -5.343  -4.743  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.988  -0.959   0.508  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.791   1.359   0.190  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.559   2.911  -1.306  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.516   2.142  -2.485  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.694  -0.166  -2.174  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   54    3    1                                                  
CONECT    3    4    2                                                       
CONECT    4    3    5   60   61                                             
CONECT    5   52    6    4   62                                             
CONECT    6    7    5                                                       
CONECT    7    6   48    8   63                                             
CONECT    8    9    7                                                       
CONECT    9   10   15    8                                                  
CONECT   10    9   11   64                                                  
CONECT   11   12   10   65                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   66                                                       
CONECT   14   15   12   67                                                  
CONECT   15    9   14   16                                                  
CONECT   16   15   17   68   69                                             
CONECT   17   16   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   46   22   21                                             
CONECT   21   20   70                                                       
CONECT   22   23   20   71                                                  
CONECT   23   24   22   72                                                  
CONECT   24   25   23   73   74                                             
CONECT   25   46   24   26                                                  
CONECT   26   25   27   75                                                  
CONECT   27   26   33   28                                                  
CONECT   28   29   27   76                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   77                                                       
CONECT   31   32   29   78                                                  
CONECT   32   33   31   79                                                  
CONECT   33   27   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   36   44   34   80                                             
CONECT   36   37   35                                                       
CONECT   37   40   36   38   81                                             
CONECT   38   39   37   82   83                                             
CONECT   39   38   84                                                       
CONECT   40   42   37   41   85                                             
CONECT   41   40   86                                                       
CONECT   42   40   43   44   87                                             
CONECT   43   42   88                                                       
CONECT   44   45   35   42   89                                             
CONECT   45   44   90                                                       
CONECT   46   20   25   47                                                  
CONECT   47   46                                                            
CONECT   48   49    7   50   91                                             
CONECT   49   48   92                                                       
CONECT   50   51   48   52   93                                             
CONECT   51   50   94                                                       
CONECT   52   53   50    5   95                                             
CONECT   53   52   96                                                       
CONECT   54   55    2   59                                                  
CONECT   55   54   56   97                                                  
CONECT   56   55   57   98                                                  
CONECT   57   58   56   99                                                  
CONECT   58   57   59  100                                                  
CONECT   59   58   54  101                                                  
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    7                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   50                                                            
CONECT   94   51                                                            
CONECT   95   52                                                            
CONECT   96   53                                                            
CONECT   97   55                                                            
CONECT   98   56                                                            
CONECT   99   57                                                            
CONECT  100   58                                                            
CONECT  101   59                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  212    0
END

RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
    2.0352   -2.7216    0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -2.1102   -0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -2.5611   -1.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -3.8815   -1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -4.2715   -2.7844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2583   -3.3385   -2.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -3.6338   -4.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0921   -2.6222   -4.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -2.8887   -3.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663   -3.7523   -3.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121   -4.0107   -3.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4786   -3.3940   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6144   -3.6769   -1.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191   -2.5152   -1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -2.2323   -2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -1.3101   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -0.4027   -0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    0.3250   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    0.2539   -0.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426    1.2103    1.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4980    2.0456    0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    0.3273    2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    0.0972    3.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    0.6776    3.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    1.4447    2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    1.5364    2.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    0.8582    3.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.4211    2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -1.0896    3.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -2.3187    3.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582   -0.5176    4.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.7505    5.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    1.4474    4.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    2.6841    4.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    3.6741    4.6233 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7623    3.7575    5.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971    4.7542    5.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5594    4.6685    7.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    5.1388    8.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    6.1418    5.6580 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2023    7.1509    5.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    6.1401    4.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8007    7.4152    4.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053    5.0158    4.2904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8066    5.0153    2.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    2.0951    1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    3.2687    1.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345   -3.5897   -5.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0116   -3.9407   -6.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -4.5690   -5.2737 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7888   -4.4624   -6.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -4.2912   -4.0099 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7426   -5.3064   -3.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.7300   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -0.2896   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.0188   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082    1.8901   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    1.4574   -1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    0.1491   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239   -3.8658   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -4.5966   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -5.2699   -2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330   -4.6272   -3.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423   -4.2212   -4.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0760   -4.6841   -3.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6279   -3.1355   -0.4991 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

C₄₀H₄₂O₁₉

Average Mass

826.7570 Da

Monoisotopic Mass

826.23203 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-{[(1R,5E)-1-hydroxy-5-[(5-hydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)oxan-2-yl]methyl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(\C([H])=C2\C(=O)[C@](O[H])(C([H])=C([H])C2([H])[H])C(=O)OC([H])([H])C2=C([H])C(O[H])=C([H])C([H])=C2O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C40H42O19/c41-16-27-29(44)31(46)33(48)37(58-27)56-25-10-8-23(42)14-21(25)13-20-7-4-12-40(53,35(20)50)39(52)55-17-22-15-24(43)9-11-26(22)57-38-34(49)32(47)30(45)28(59-38)18-54-36(51)19-5-2-1-3-6-19/h1-6,8-15,27-34,37-38,41-49,53H,7,16-18H2/b20-13+/t27-,28-,29-,30-,31+,32+,33-,34-,37-,38-,40-/m1/s1

InChI Key

VJDJBHKKFHYOAP-ISTZZBHDSA-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
Itoa orientalis	JEOL database	Chai, X. Y., et al, J. Nat. Prod. 71, 814 (2008)

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	1.17	ALOGPS
logP	0.94	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	308.89 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	198.46 m³·mol⁻¹	ChemAxon
Polarizability	81.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Chai, X. Y., et al. (2008). Chai, X. Y., et al, J. Nat. Prod. 71, 814 (2008) . J. Nat. Prod..

Showing NP-Card for itoside J (NP0033751)

MOL for NP0033751 (itoside J)

3D MOL for NP0033751 (itoside J)

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3D-SDF for NP0033751 (itoside J)

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3D PDB for NP0033751 (itoside J)

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INCHI for NP0033751 (itoside J)

Structure for NP0033751 (itoside J)

3D Structure for NP0033751 (itoside J)