NP-MRD: Showing NP-Card for glucogitoroside (NP0030546)

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Record Information

Version

2.0

Created at

2021-06-19 21:52:40 UTC

Updated at

2021-06-29 23:58:34 UTC

NP-MRD ID

NP0030546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

glucogitoroside

Provided By

JEOL Database JEOL Logo

Description

glucogitoroside is found in Digitalis lanata. glucogitoroside was first documented in 1997 (Braga, F. C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123523D          

102108  0  0  0  0            999 V2000
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   -2.0838   -3.2015    2.5865 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123523D          

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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0030546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5([H])[C@@]4([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])(C6=C([H])C(=O)OC6([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]54O[H])C3([H])[H])O[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-20(33)7-9-34(3)27(17-10-25(39)44-15-17)23(38)13-35(21,34)43/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3/t16-,18+,19+,20-,21-,22+,23+,24-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+/m1/s1

> <INCHI_KEY>
ZTPANAJOTNUCEO-UPSMUSFPSA-N

> <FORMULA>
C35H54O13

> <MOLECULAR_WEIGHT>
682.804

> <EXACT_MASS>
682.356441799

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.01939744395611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,2S,5S,7S,10R,11S,13S,14R,15R)-11,13-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
0.09167252233333549

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.195666111095093

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.831023775574384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9014290478101277

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
166.9617

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2S,5S,7S,10R,11S,13S,14R,15R)-11,13-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
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 28 81  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      -0.934  -3.018   3.573  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.084  -3.201   2.587  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.535  -1.887   2.224  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.090  -1.758   0.916  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.071  -1.498  -0.051  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.428  -0.231   0.115  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.029  -0.359  -0.494  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.715   0.978  -0.543  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.094   2.106  -1.244  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.219   1.722  -2.748  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.487   2.212  -0.557  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.337   3.349  -1.135  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.613   4.698  -1.078  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.221   4.653  -1.738  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.639   3.499  -1.149  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.144   3.835   0.277  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.217   5.323   0.620  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.595   6.221  -0.571  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.064   5.928  -0.969  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.390   7.739  -0.179  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.550   8.484   0.428  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.245   9.505  -0.076  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.223   9.909   0.932  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.031  10.810   0.802  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.073   9.127   2.034  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.030   8.184   1.798  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.712   8.369  -1.416  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.611   8.645  -2.484  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.271   7.274  -1.825  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.582   5.992  -1.762  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.355   5.989  -2.988  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.244   0.876  -0.565  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.838  -3.013   0.497  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.901  -4.220   0.444  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.677  -5.379   0.780  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.675  -4.060   1.375  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.144  -5.320   1.812  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.503  -6.070   0.776  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.513  -6.865   0.154  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.011  -7.682  -0.911  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.213  -8.381  -1.553  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.107  -7.398  -2.077  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.008  -8.688  -0.365  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.583  -9.500  -1.394  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.131  -7.940   0.360  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.014  -8.873   1.003  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.581  -6.967   1.405  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.674  -6.182   1.908  0.00  0.00           O+0
HETATM   49  H   UNK     0      -0.586  -3.973   3.976  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.246  -2.383   4.410  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.089  -2.511   3.093  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.902  -3.696   3.126  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.795  -0.920   0.938  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.312   0.001   1.182  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.091  -0.807  -1.493  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.554  -1.078   0.096  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.945   1.254   0.492  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.680   0.839  -1.045  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.820   2.430  -3.324  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.771   1.681  -3.217  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.682   0.744  -2.899  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.331   2.457   0.503  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.625   3.128  -2.170  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.275   3.431  -0.572  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.246   5.429  -1.593  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.545   5.019  -0.035  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.416   4.407  -2.789  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.537   3.420  -1.779  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.526   3.364   1.048  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.144   3.397   0.395  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.245   5.632   1.022  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.921   5.456   1.449  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.445   6.652  -1.696  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.729   5.962  -0.100  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.178   4.933  -1.409  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.610   7.770   0.599  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.155   9.998  -1.028  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.246   8.327   2.548  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.447   7.178   1.891  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.193   9.299  -1.164  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.913   7.787  -2.850  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.092   7.257  -1.101  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.672   7.451  -2.829  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.745   5.848  -3.736  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.516   0.575  -1.584  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.200   0.998  -0.041  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.295  -2.878  -0.491  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.657  -3.205   1.202  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.546  -4.372  -0.582  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.025  -6.072   1.016  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.885  -3.516   0.840  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.047  -5.389   0.045  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.554  -7.028  -1.666  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.905  -9.030  -2.378  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.769  -8.976  -0.821  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.391  -6.849  -1.318  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.475  -9.372   0.344  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.940  -8.923  -2.093  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.754  -7.401  -0.365  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.121  -9.622   0.383  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.168  -7.517   2.260  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.330  -6.834   2.226  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2   36    3    1   52                                             
CONECT    3    2    4                                                       
CONECT    4   33    3    5   53                                             
CONECT    5    6    4                                                       
CONECT    6    7   32    5   54                                             
CONECT    7    6    8   55   56                                             
CONECT    8    7    9   57   58                                             
CONECT    9    8   15   10   11                                             
CONECT   10    9   59   60   61                                             
CONECT   11   12   32    9   62                                             
CONECT   12   13   11   63   64                                             
CONECT   13   12   14   65   66                                             
CONECT   14   30   13   15   67                                             
CONECT   15   14    9   16   68                                             
CONECT   16   17   15   69   70                                             
CONECT   17   18   16   71   72                                             
CONECT   18   30   17   20   19                                             
CONECT   19   18   73   74   75                                             
CONECT   20   21   18   27   76                                             
CONECT   21   20   26   22                                                  
CONECT   22   23   21   77                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   23                                                       
CONECT   26   21   25   78   79                                             
CONECT   27   20   29   28   80                                             
CONECT   28   27   81                                                       
CONECT   29   30   27   82   83                                             
CONECT   30   14   31   18   29                                             
CONECT   31   30   84                                                       
CONECT   32    6   11   85   86                                             
CONECT   33    4   34   87   88                                             
CONECT   34   33   36   35   89                                             
CONECT   35   34   90                                                       
CONECT   36   34    2   37   91                                             
CONECT   37   36   38                                                       
CONECT   38   47   39   37   92                                             
CONECT   39   38   40                                                       
CONECT   40   43   39   41   93                                             
CONECT   41   42   40   94   95                                             
CONECT   42   41   96                                                       
CONECT   43   45   40   44   97                                             
CONECT   44   43   98                                                       
CONECT   45   47   43   46   99                                             
CONECT   46   45  100                                                       
CONECT   47   38   45   48  101                                             
CONECT   48   47  102                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    4                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   22                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   38                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  216    0
END

RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
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   -2.0838   -3.2015    2.5865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5351   -1.8870    2.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0715   -1.4985   -0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.2313    0.1152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0286   -0.3587   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9783   -0.5428 C   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

C₃₅H₅₄O₁₃

Average Mass

682.8040 Da

Monoisotopic Mass

682.35644 Da

IUPAC Name

4-[(1R,2S,5S,7S,10R,11S,13S,14R,15R)-11,13-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5([H])[C@@]4([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])(C6=C([H])C(=O)OC6([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]54O[H])C3([H])[H])O[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-20(33)7-9-34(3)27(17-10-25(39)44-15-17)23(38)13-35(21,34)43/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3/t16-,18+,19+,20-,21-,22+,23+,24-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+/m1/s1

InChI Key

ZTPANAJOTNUCEO-UPSMUSFPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Digitalis lanata	JEOL database	Braga, F. C., et al, Magn. Reson. Chem. 35, 899 (1997)

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	-0.35	ALOGPS
logP	0.092	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	166.96 m³·mol⁻¹	ChemAxon
Polarizability	73.02 Å³	ChemAxon
Number of Rings	7	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

Braga, F. C., et al. (1997). Braga, F. C., et al, Magn. Reson. Chem. 35, 899 (1997). Mag. Reson. Chem..

Showing NP-Card for glucogitoroside (NP0030546)

MOL for NP0030546 (glucogitoroside)

3D MOL for NP0030546 (glucogitoroside)

3D SDF for NP0030546 (glucogitoroside)

3D-SDF for NP0030546 (glucogitoroside)

PDB for NP0030546 (glucogitoroside)

3D PDB for NP0030546 (glucogitoroside)

SMILES for NP0030546 (glucogitoroside)

INCHI for NP0030546 (glucogitoroside)

Structure for NP0030546 (glucogitoroside)

3D Structure for NP0030546 (glucogitoroside)