NP-MRD: Showing NP-Card for Kuguaglycoside D (NP0086221)

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Record Information

Version

2.0

Created at

2022-04-29 06:34:03 UTC

Updated at

2022-04-29 06:34:03 UTC

NP-MRD ID

NP0086221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kuguaglycoside D

Description

Kuguaglycoside D is found in Momordica charantia . Based on a literature review very few articles have been published on Kuguaglycoside D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208342D          

 48 52  0  0  1  0            999 V2000
    0.9372    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    3.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2812    4.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0009    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    4.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6251    4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    2.9353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  9 10  1  1  0  0  0
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 12 32  1  6  0  0  0
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 33 34  1  6  0  0  0
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 11 46  1  0  0  0  0
  9 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
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 34 88  1  1
 35 89  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 43101  1  0
 43102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
  8 57  1  6
  9 58  1  0
  9 59  1  0
  9 60  1  0
  7 55  1  0
  7 56  1  0
  5 53  1  6
  6 54  1  0
  4 52  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
M  END


  Mrv1652304292208342D          

 48 52  0  0  1  0            999 V2000
    0.9372    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    3.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2812    4.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0009    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    4.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6251    4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    2.9353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5977    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848   -3.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   -4.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    3.0805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  1  0  0  0
 13 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 12 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  1  0  0  0
 36 45  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  2  0  0  0  0
 11 46  1  0  0  0  0
  9 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0086221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(CO)CC[C@]12C)[C@H](C)CC(O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O9/c1-19(2)14-21(39)15-20(3)22-10-11-35(7)31-25(44-32-30(43)29(42)28(41)26(17-37)45-32)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,20-23,25-32,37-43H,8-13,15,17-18H2,1-7H3/t20-,21?,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1

> <INCHI_KEY>
WCKZLYQEEPCCGL-RMDIKJGVSA-N

> <FORMULA>
C36H60O9

> <MOLECULAR_WEIGHT>
636.867

> <EXACT_MASS>
636.423733512

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
71.67775738952948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,9S,10S,11S,14R,15R)-5-hydroxy-14-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-1-(hydroxymethyl)-6,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.315055139333332

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19476991800122

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209504873811994

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7448628811745815

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
171.95329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,9S,10S,11S,14R,15R)-5-hydroxy-14-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-1-(hydroxymethyl)-6,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       1.749   7.470   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.265   7.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.258   8.376   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.735   9.824   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.774   8.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.767   9.282   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.283   9.011   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.297   6.657   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.305   5.479   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      10.449   0.026   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.247  -4.122   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.772  -3.912   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.666  -5.549   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.612  -6.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.137  -6.554   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.031  -8.191   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       3.842   1.676   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.896  -2.398   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.789   5.750   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.796   4.573   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   47                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   46                                                  
CONECT   12   11   13   32   33                                             
CONECT   13   12   14   27   28                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   28                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   13                                                            
CONECT   28   13   16   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   33                                                       
CONECT   32   12                                                            
CONECT   33   12   31   34   36                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   44   45                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   45                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   36                                                            
CONECT   45   36   41   46                                                  
CONECT   46   45   11                                                       
CONECT   47    9    2   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₉

Average Mass

636.8670 Da

Monoisotopic Mass

636.42373 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,9S,10S,11S,14R,15R)-5-hydroxy-14-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-1-(hydroxymethyl)-6,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(CO)CC[C@]12C)[C@H](C)CC(O)C=C(C)C

InChI Identifier

InChI=1S/C36H60O9/c1-19(2)14-21(39)15-20(3)22-10-11-35(7)31-25(44-32-30(43)29(42)28(41)26(17-37)45-32)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,20-23,25-32,37-43H,8-13,15,17-18H2,1-7H3/t20-,21?,22-,23-,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1

InChI Key

WCKZLYQEEPCCGL-RMDIKJGVSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Momordica charantia	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	2.18	ALOGPS
logP	2.32	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.95 m³·mol⁻¹	ChemAxon
Polarizability	71.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056382

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

101862285

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kuguaglycoside D (NP0086221)

MOL for NP0086221 (Kuguaglycoside D)

3D MOL for NP0086221 (Kuguaglycoside D)

3D SDF for NP0086221 (Kuguaglycoside D)

3D-SDF for NP0086221 (Kuguaglycoside D)

PDB for NP0086221 (Kuguaglycoside D)

3D PDB for NP0086221 (Kuguaglycoside D)

SMILES for NP0086221 (Kuguaglycoside D)

INCHI for NP0086221 (Kuguaglycoside D)

Structure for NP0086221 (Kuguaglycoside D)

3D Structure for NP0086221 (Kuguaglycoside D)