NP-MRD: Showing NP-Card for Ginsenoside Ra1 (NP0073493)

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Record Information

Version

2.0

Created at

2022-04-28 18:44:06 UTC

Updated at

2022-04-28 18:44:07 UTC

NP-MRD ID

NP0073493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ginsenoside Ra1

Description

AKOS037515222 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Ginsenoside Ra1 is found in Panax ginseng C.A.Meyer . Based on a literature review very few articles have been published on AKOS037515222.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220442D          

 84 92  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

182190  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282220442D          

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    1.2487    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0566    0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3081    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1490   -0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    4.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 12 11  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0073493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2CO[C@@H](O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)40(67)31(80-52)23-75-30-22-77-50(45(72)39(30)66)83-49-44(71)36(63)27(62)21-76-49)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(70)38(65)29(20-60)79-53)82-51-46(73)41(68)37(64)28(19-59)78-51/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,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-,55-,56+,57+,58+/m0/s1

> <INCHI_KEY>
GUUSIBMRLBIWIV-ZKBLVLDESA-N

> <FORMULA>
C58H98O26

> <MOLECULAR_WEIGHT>
1211.396

> <EXACT_MASS>
1210.634633276

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
128.63955705326754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(3R,4S,5R,6S)-4,5-dihydroxy-6-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-2.061570539333335

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.084288035288788

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67480070882984

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6770435317027337

> <JCHEM_POLAR_SURFACE_AREA>
415.9800000000001

> <JCHEM_REFRACTIVITY>
287.37739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(3R,4S,5R,6S)-4,5-dihydroxy-6-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.396   6.038   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.557   6.309   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.922   8.951   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.342  10.377   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.816  10.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.287  11.593   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.828   4.148   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.255   4.728   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.470   3.783   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.897   4.363   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.108   5.889   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.892   6.834   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.465   6.254   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.102   8.359   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.529   8.940   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.739  10.465   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.166  11.046   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.377  12.571   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.161  13.516   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.734  12.936   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.524  11.410   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.097  10.830   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.519  13.881   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.371  15.042   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.156  15.987   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.729  15.407   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.513  16.352   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.724  17.877   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.150  18.458   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.366  17.513   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.793  18.093   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.361  19.983   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -3.508  18.823   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.534   6.469   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -8.113   3.418   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.260   2.257   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      14.516   1.487   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.039   0.039   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      16.555  -0.232   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      17.548   0.945   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      17.024   2.394   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      15.508   2.665   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      19.533   3.300   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      19.064   0.674   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      17.078  -1.680   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      14.046  -1.138   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      11.900   8.729   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   62                                                  
CONECT    3    2    4   60   61                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   59                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   58                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   57                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13                                                            
CONECT   16   12   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   56                                                  
CONECT   30   29   31   55                                                  
CONECT   31   30   32   54                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   39   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   31                                                            
CONECT   55   30                                                            
CONECT   56   29                                                            
CONECT   57   11                                                            
CONECT   58    8                                                            
CONECT   59    5                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    2   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   83                                                  
CONECT   66   65   67   82                                                  
CONECT   67   66   68   81                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72   80                                                  
CONECT   72   71   73   79                                                  
CONECT   73   72   74   78                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74   70                                                       
CONECT   76   74   77                                                       
CONECT   77   76                                                            
CONECT   78   73                                                            
CONECT   79   72                                                            
CONECT   80   71                                                            
CONECT   81   67                                                            
CONECT   82   66                                                            
CONECT   83   65   84                                                       
CONECT   84   83                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  184    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₈O₂₆

Average Mass

1211.3960 Da

Monoisotopic Mass

1210.63463 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2R)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(3R,4S,5R,6S)-4,5-dihydroxy-6-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2CO[C@@H](O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)40(67)31(80-52)23-75-30-22-77-50(45(72)39(30)66)83-49-44(71)36(63)27(62)21-76-49)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(70)38(65)29(20-60)79-53)82-51-46(73)41(68)37(64)28(19-59)78-51/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,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-,55-,56+,57+,58+/m0/s1

InChI Key

GUUSIBMRLBIWIV-ZKBLVLDESA-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
Panax ginseng C.A.Meyer	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroidal glycoside
14-alpha-methylsteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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
logP	-0.7	ALOGPS
logP	-2.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	415.98 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	287.38 m³·mol⁻¹	ChemAxon
Polarizability	128.64 Å³	ChemAxon
Number of Rings	9	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

Not Available

Chemspider ID

82964009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

138392175

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ginsenoside Ra1 (NP0073493)

MOL for NP0073493 (Ginsenoside Ra1)

3D MOL for NP0073493 (Ginsenoside Ra1)

3D SDF for NP0073493 (Ginsenoside Ra1)

3D-SDF for NP0073493 (Ginsenoside Ra1)

PDB for NP0073493 (Ginsenoside Ra1)

3D PDB for NP0073493 (Ginsenoside Ra1)

SMILES for NP0073493 (Ginsenoside Ra1)

INCHI for NP0073493 (Ginsenoside Ra1)

Structure for NP0073493 (Ginsenoside Ra1)

3D Structure for NP0073493 (Ginsenoside Ra1)