NP-MRD: Showing NP-Card for 11-Deoxyisomogroside V (NP0137790)

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Record Information

Version

1.0

Created at

2022-05-31 16:33:41 UTC

Updated at

2022-05-31 16:33:41 UTC

NP-MRD ID

NP0137790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-Deoxyisomogroside V

Description

11-Deoxyisomogroside V belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. It was first documented in 2014 (PMID: 24662081). Based on a literature review very few articles have been published on 11-Deoxyisomogroside V.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218332D          

119127  0  0  1  0            999 V2000
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M  END

     RDKit          3D

190198  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652305312218332D          

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M  END
> <DATABASE_ID>
NP0137790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CC[C@@]([H])(O[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)C4(C)C)[C@]3(C)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C60H102O28/c1-24(9-13-35(57(4,5)78)86-55-50(88-54-47(76)42(71)38(67)30(21-63)82-54)43(72)39(68)32(84-55)23-79-51-45(74)40(69)36(65)28(19-61)80-51)25-15-16-60(8)33-12-10-26-27(58(33,6)17-18-59(25,60)7)11-14-34(56(26,2)3)85-52-48(77)44(73)49(31(22-64)83-52)87-53-46(75)41(70)37(66)29(20-62)81-53/h10,24-25,27-55,61-78H,9,11-23H2,1-8H3/t24-,25-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,58+,59-,60+/m1/s1

> <INCHI_KEY>
LTRZINLOFYUEQL-BLUOLJCSSA-N

> <FORMULA>
C60H102O28

> <MOLECULAR_WEIGHT>
1271.448

> <EXACT_MASS>
1270.655762644

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
134.1012740625115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[(3R,6R)-6-[(1R,2S,5S,10R,11S,14R,15R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-hydroxy-2-methylheptan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-3.2442866933333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.084930244903207

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675466174209156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621625224115

> <JCHEM_POLAR_SURFACE_AREA>
456.44000000000017

> <JCHEM_REFRACTIVITY>
299.22540000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[(3R,6R)-6-[(1R,2S,5S,10R,11S,14R,15R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-hydroxy-2-methylheptan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -6.559  -0.147   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.033   0.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.139  -1.573   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.610  -0.568   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -9.029   0.858   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0     -10.555   0.648   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.974   2.074   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0     -11.500   1.863   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0      -8.449   2.285   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.869   3.711   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -7.288   5.138   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0      -6.343   3.922   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.763   5.348   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.237   5.559   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      -4.818   4.132   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0      -3.657   6.985   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.131   7.196   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -0.606   7.407   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -1.551   8.623   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.025   8.833   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.186   5.980   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -0.241   4.764   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0       0.339   6.191   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.766   4.554   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -2.347   3.127   0.000  0.00  0.00           H+0
HETATM   28  O   UNK     0      -0.821   3.338   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.292   4.343   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -2.712   5.770   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      -3.872   2.917   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.814   4.927   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      -9.759   6.143   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      -8.233   6.353   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.339   4.716   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0     -11.865   4.506   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0     -11.284   5.932   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.920   3.290   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      -9.394   3.500   0.000  0.00  0.00           H+0
HETATM   40  O   UNK     0     -12.445   3.079   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -13.390   4.295   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0     -13.971   2.869   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0     -12.810   5.721   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -13.755   6.937   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0     -14.700   8.153   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0     -13.175   8.364   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -14.120   9.580   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -15.281   6.727   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0     -16.806   6.516   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0     -16.226   7.942   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -15.861   5.300   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0     -16.441   3.874   0.000  0.00  0.00           H+0
HETATM   53  O   UNK     0     -17.387   5.089   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -14.916   4.084   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0     -14.336   5.511   0.000  0.00  0.00           H+0
HETATM   56  O   UNK     0     -15.496   2.658   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.190  -1.995   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.616  -1.414   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.763  -2.575   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -10.770  -3.421   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0      -6.181  -2.869   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      -1.613  -2.800   0.000  0.00  0.00           H+0
HETATM   69  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   73  H   UNK     0       2.935  -3.613   0.000  0.00  0.00           H+0
HETATM   74  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   77  H   UNK     0       4.974  -5.332   0.000  0.00  0.00           H+0
HETATM   78  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       6.960  -2.978   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0       7.483  -4.426   0.000  0.00  0.00           H+0
HETATM   81  O   UNK     0       6.436  -1.529   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0       7.429  -0.352   0.000  0.00  0.00           C+0
HETATM   83  H   UNK     0       8.422   0.825   0.000  0.00  0.00           H+0
HETATM   84  C   UNK     0       6.906   1.096   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       7.899   2.274   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       8.945  -0.623   0.000  0.00  0.00           C+0
HETATM   87  H   UNK     0      10.461  -0.894   0.000  0.00  0.00           H+0
HETATM   88  O   UNK     0       9.938   0.554   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      11.454   0.283   0.000  0.00  0.00           C+0
HETATM   90  H   UNK     0      10.930   1.732   0.000  0.00  0.00           H+0
HETATM   91  O   UNK     0      11.977  -1.165   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      13.493  -1.436   0.000  0.00  0.00           C+0
HETATM   93  H   UNK     0      15.009  -1.707   0.000  0.00  0.00           H+0
HETATM   94  C   UNK     0      14.016  -2.885   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      13.023  -4.062   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      14.486  -0.259   0.000  0.00  0.00           C+0
HETATM   97  H   UNK     0      15.478   0.918   0.000  0.00  0.00           H+0
HETATM   98  O   UNK     0      16.002  -0.530   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      13.962   1.190   0.000  0.00  0.00           C+0
HETATM  100  H   UNK     0      13.439   2.638   0.000  0.00  0.00           H+0
HETATM  101  O   UNK     0      14.955   2.367   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      12.446   1.461   0.000  0.00  0.00           C+0
HETATM  103  H   UNK     0      12.970   0.012   0.000  0.00  0.00           H+0
HETATM  104  O   UNK     0      11.923   2.909   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0       9.468  -2.071   0.000  0.00  0.00           C+0
HETATM  106  H   UNK     0       9.991  -3.520   0.000  0.00  0.00           H+0
HETATM  107  O   UNK     0      10.984  -2.342   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0       8.475  -3.249   0.000  0.00  0.00           C+0
HETATM  109  H   UNK     0       7.952  -1.800   0.000  0.00  0.00           H+0
HETATM  110  O   UNK     0       8.999  -4.697   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   61                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   57                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   38                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   32                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   29                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   23                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   16   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   12   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35    9   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43   54                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46   48                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   44   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   41   55   56                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    6   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57                                                            
CONECT   61    2   62   63  118                                             
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67  118                                             
CONECT   66   65                                                            
CONECT   67   65   68   69  114                                             
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72  111                                                  
CONECT   72   71   73   74  114                                             
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   78  111                                             
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78   80   81  108                                             
CONECT   80   79                                                            
CONECT   81   79   82                                                       
CONECT   82   81   83   84   86                                             
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84                                                            
CONECT   86   82   87   88  105                                             
CONECT   87   86                                                            
CONECT   88   86   89                                                       
CONECT   89   88   90   91  102                                             
CONECT   90   89                                                            
CONECT   91   89   92                                                       
CONECT   92   91   93   94   96                                             
CONECT   93   92                                                            
CONECT   94   92   95                                                       
CONECT   95   94                                                            
CONECT   96   92   97   98   99                                             
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99   96  100  101  102                                             
CONECT  100   99                                                            
CONECT  101   99                                                            
CONECT  102   99   89  103  104                                             
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105   86  106  107  108                                             
CONECT  106  105                                                            
CONECT  107  105                                                            
CONECT  108  105   79  109  110                                             
CONECT  109  108                                                            
CONECT  110  108                                                            
CONECT  111   76   71  112  113                                             
CONECT  112  111                                                            
CONECT  113  111                                                            
CONECT  114   72   67  115  116                                             
CONECT  115  114                                                            
CONECT  116  114  117                                                       
CONECT  117  116  118                                                       
CONECT  118  117   61   65  119                                             
CONECT  119  118                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  254    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₁₀₂O₂₈

Average Mass

1271.4480 Da

Monoisotopic Mass

1270.65576 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1628293-32-2

SMILES

[H][C@@](C)(CC[C@@]([H])(O[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)C4(C)C)[C@]3(C)CC[C@]12C

InChI Identifier

InChI=1S/C60H102O28/c1-24(9-13-35(57(4,5)78)86-55-50(88-54-47(76)42(71)38(67)30(21-63)82-54)43(72)39(68)32(84-55)23-79-51-45(74)40(69)36(65)28(19-61)80-51)25-15-16-60(8)33-12-10-26-27(58(33,6)17-18-59(25,60)7)11-14-34(56(26,2)3)85-52-48(77)44(73)49(31(22-64)83-52)87-53-46(75)41(70)37(66)29(20-62)81-53/h10,24-25,27-55,61-78H,9,11-23H2,1-8H3/t24-,25-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,58+,59-,60+/m1/s1

InChI Key

LTRZINLOFYUEQL-BLUOLJCSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
Oligosaccharide
14-alpha-methylsteroid
Delta-5-steroid
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

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

102236130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Prakash I, Chaturvedula VS: Additional new minor cucurbitane glycosides from Siraitia grosvenorii. Molecules. 2014 Mar 24;19(3):3669-80. doi: 10.3390/molecules19033669. [PubMed:24662081 ]

Showing NP-Card for 11-Deoxyisomogroside V (NP0137790)

MOL for NP0137790 (11-Deoxyisomogroside V)

3D MOL for NP0137790 (11-Deoxyisomogroside V)

3D SDF for NP0137790 (11-Deoxyisomogroside V)

3D-SDF for NP0137790 (11-Deoxyisomogroside V)

PDB for NP0137790 (11-Deoxyisomogroside V)

3D PDB for NP0137790 (11-Deoxyisomogroside V)

SMILES for NP0137790 (11-Deoxyisomogroside V)

INCHI for NP0137790 (11-Deoxyisomogroside V)

Structure for NP0137790 (11-Deoxyisomogroside V)

3D Structure for NP0137790 (11-Deoxyisomogroside V)