NP-MRD: Showing NP-Card for Ginsenoside RA0 (NP0086294)

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Record Information

Version

1.0

Created at

2022-04-29 06:37:08 UTC

Updated at

2022-04-29 06:37:08 UTC

NP-MRD ID

NP0086294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ginsenoside RA0

Description

Ginsenoside RA0 is found in Panax quinquefolium . Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5-{[(2R,3R,4S,5S,6R)-3-{[(2S,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}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208372D          

 92100  0  0  1  0            999 V2000
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    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0976   -2.2077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3461   -2.7886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8779   -2.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5916   -7.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3612    1.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5439    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    2.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    2.4253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1049    3.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8129    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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M  END

     RDKit          3D

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


  Mrv1652304292208372D          

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M  END
> <DATABASE_ID>
NP0086294

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-53-48(78)43(73)40(70)31(84-53)23-79-51-46(76)41(71)36(66)27(19-61)80-51)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-54-49(44(74)38(68)29(21-63)82-54)87-55-50(45(75)39(69)30(22-64)83-55)86-52-47(77)42(72)37(67)28(20-62)81-52/h10,25-55,61-78H,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-,54-,55-,57-,58+,59+,60-/m0/s1

> <INCHI_KEY>
LDIAQNKCRRXZCD-JKIFXVOUSA-N

> <FORMULA>
C60H102O28

> <MOLECULAR_WEIGHT>
1271.448

> <EXACT_MASS>
1270.655762644

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
133.517497175639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-3.322240423333334

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.175114211143114

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.747029264973742

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
456.44000000000017

> <JCHEM_REFRACTIVITY>
299.3024

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-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  C   UNK     0      -0.521  -6.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.341  -6.744   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.691  -3.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.207  -3.486   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.730  -4.934   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.246  -5.205   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.239  -4.028   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.755  -4.299   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.748  -3.122   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -11.263  -3.393   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.278  -5.747   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.794  -6.019   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.285  -6.925   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.809  -8.373   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.769  -6.654   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.777  -7.831   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.300  -9.279   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.816  -9.551   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.339 -10.999   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.855 -11.270   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.378 -12.718   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.346 -12.176   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.869 -13.625   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.830 -11.905   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.838 -13.082   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.307 -10.457   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.200  -2.309   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.716  -2.580   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.676  -0.860   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.669   0.317   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.160  -0.589   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.637   0.859   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.630   2.037   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.168  -1.766   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       3.842  -4.756   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.928  -0.140   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       8.069  -1.380   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      10.449  -3.106   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.098  -2.545   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.524  -1.965   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.740  -2.910   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.166  -2.330   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.377  -0.804   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.382  -3.275   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.666  -0.655   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      10.827  -0.384   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.247   1.042   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       8.721   1.253   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       8.141   2.679   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.615   2.890   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       6.035   4.317   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       4.510   4.527   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.929   5.954   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       4.874   7.170   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.404   6.164   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       1.823   7.591   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       1.458   4.949   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -0.067   5.159   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.039   3.522   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.094   2.306   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       1.674   0.880   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       3.564   3.311   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       9.086   3.895   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       8.506   5.322   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      10.612   3.685   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      11.557   4.900   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      11.192   2.258   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      12.717   2.047   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       6.505  -5.709   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       5.939  -5.912   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   92  H   UNK     0       1.803  -6.476   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4   91                                             
CONECT    3    2                                                            
CONECT    4    2    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31    7   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35    6                                                       
CONECT   39    4   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43   91                                             
CONECT   42   41                                                            
CONECT   43   41   44   45   87                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50   53                                             
CONECT   49   48                                                            
CONECT   50   48   51   86   87                                             
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   56   62   63                                             
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   55                                                            
CONECT   63   55   64                                                       
CONECT   64   63   65   84                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   80                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   79                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   79                                                  
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79   76   69                                                       
CONECT   80   66   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   64   85                                                  
CONECT   85   84                                                            
CONECT   86   50                                                            
CONECT   87   50   43   88   89                                             
CONECT   88   87                                                            
CONECT   89   87   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   41    2   92                                             
CONECT   92   91                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  200    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₁₀₂O₂₈

Average Mass

1271.4480 Da

Monoisotopic Mass

1270.65576 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-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@]1([H])[C@H](O)C[C@]1([H])[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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-53-48(78)43(73)40(70)31(84-53)23-79-51-46(76)41(71)36(66)27(19-61)80-51)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-54-49(44(74)38(68)29(21-63)82-54)87-55-50(45(75)39(69)30(22-64)83-55)86-52-47(77)42(72)37(67)28(20-62)81-52/h10,25-55,61-78H,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-,54-,55-,57-,58+,59+,60-/m0/s1

InChI Key

LDIAQNKCRRXZCD-JKIFXVOUSA-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 quinquefolius	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	-0.71	ALOGPS
logP	-3.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	456.44 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	299.3 m³·mol⁻¹	ChemAxon
Polarizability	133.52 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

C00056485

Chemspider ID

32820995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102601548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ginsenoside RA0 (NP0086294)

MOL for NP0086294 (Ginsenoside RA0)

3D MOL for NP0086294 (Ginsenoside RA0)

3D SDF for NP0086294 (Ginsenoside RA0)

3D-SDF for NP0086294 (Ginsenoside RA0)

PDB for NP0086294 (Ginsenoside RA0)

3D PDB for NP0086294 (Ginsenoside RA0)

SMILES for NP0086294 (Ginsenoside RA0)

INCHI for NP0086294 (Ginsenoside RA0)

Structure for NP0086294 (Ginsenoside RA0)

3D Structure for NP0086294 (Ginsenoside RA0)