NP-MRD: Showing NP-Card for Ginsenoside Rb1 (NP0071286)

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Record Information

Version

2.0

Created at

2022-04-28 16:40:24 UTC

Updated at

2022-04-28 16:40:25 UTC

NP-MRD ID

NP0071286

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ginsenoside Rb1

Description

Ginsenoside Rb1, also known as panax saponin e or GS-RB1, 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. Thus, ginsenoside RB1 is considered to be an isoprenoid. Ginsenoside Rb1 is found in Apis cerana, Gynostemma pentaphyllum , Gynostemma yixingense, Panax ginseng, Panax ginseng C.A.Meyer , Panax japonicus , Panax notoginseng , Panax pseudo-ginseng var.japonicus , Panax pseudo-ginseng var.notoginseng , Panax quinquefolium , Panax vietnamensis, Panx quinquefolius L. and Polygonatum kingianum. Ginsenoside Rb1 was first documented in 2022 (PMID: 35478323). Based on a literature review a small amount of articles have been published on ginsenoside Rb1 (PMID: 35474281) (PMID: 35334311) (PMID: 35308137).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218402D          

 77 84  0  0  1  0            999 V2000
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M  END

     RDKit          3D

169176  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282218402D          

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    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
   10.2126    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.0308    4.1910    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 13 15  1  6  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  6  0  0  0
 19 20  1  6  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  6  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 33 42  1  6  0  0  0
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 19 49  1  1  0  0  0
 11 50  1  1  0  0  0
  8 51  1  6  0  0  0
  5 52  1  6  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  2 55  1  6  0  0  0
 56 55  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  0  0  0  0
 61 62  1  1  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 63 68  1  0  0  0  0
 67 69  1  6  0  0  0
 69 70  1  0  0  0  0
 66 71  1  1  0  0  0
 65 72  1  6  0  0  0
 64 73  1  1  0  0  0
 60 74  1  6  0  0  0
 59 75  1  1  0  0  0
 58 76  1  6  0  0  0
 76 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[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)[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/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1

> <INCHI_KEY>
GZYPWOGIYAIIPV-JBDTYSNRSA-N

> <FORMULA>
C54H92O23

> <MOLECULAR_WEIGHT>
1109.307

> <EXACT_MASS>
1108.602939222

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
118.2762625308257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-1.5514047776666662

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.185134421885058

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751605954439546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486743719488306

> <JCHEM_POLAR_SURFACE_AREA>
377.29

> <JCHEM_REFRACTIVITY>
266.88910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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  O   UNK     0      -2.557   6.309   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.922   8.951   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.342  10.377   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.816  10.588   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.129   9.372   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.452   7.946   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.494   6.730   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.654   9.583   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.236  12.015   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.287  11.593   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.707  13.020   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.652  14.236   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.178  14.025   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.123  15.241   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.542  16.667   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.017  16.878   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.072  15.662   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.437  18.304   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.382  19.520   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.488  17.883   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.648  15.030   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.758  12.598   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.828   4.148   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.255   4.728   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.465   6.254   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.892   6.834   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.102   8.359   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.108   5.889   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.396   6.038   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      14.516   1.487   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.039   0.039   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.555  -0.232   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      17.548   0.945   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.024   2.394   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      15.508   2.665   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      19.533   3.300   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      19.064   0.674   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      17.078  -1.680   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.046  -1.138   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       9.391   7.823   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   55                                                  
CONECT    3    2    4   53   54                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   52                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   51                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   50                                             
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   43   49                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33                                                            
CONECT   43   19   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   19                                                            
CONECT   50   11                                                            
CONECT   51    8                                                            
CONECT   52    5                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    2   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   76                                                  
CONECT   59   58   60   75                                                  
CONECT   60   59   61   74                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   73                                                  
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67   63                                                       
CONECT   69   67   70                                                       
CONECT   70   69                                                            
CONECT   71   66                                                            
CONECT   72   65                                                            
CONECT   73   64                                                            
CONECT   74   60                                                            
CONECT   75   59                                                            
CONECT   76   58   77                                                       
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END

View in JSmol

Synonyms

Value	Source
(20S)-Ginsenoside RB1	ChEBI
(3beta,12beta)-20-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside	ChEBI
2-O-beta-Glucopyranosyl-(3beta,12beta)-20-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl-beta-D-glucopyranoside	ChEBI
20(S)-Ginsenoside RB1	ChEBI
Arasaponin e1	ChEBI
GS-RB1	ChEBI
GSRB1	ChEBI
Gynosaponin C	ChEBI
Gypenoside III	ChEBI
Panax saponin e	ChEBI
Panaxsaponin e	ChEBI
Pseudoginsenoside D	ChEBI
Sanchinoside e1	ChEBI
(3b,12b)-20-[(6-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-b-D-glucopyranosyl-b-D-glucopyranoside	Generator
(3Β,12β)-20-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside	Generator
2-O-b-Glucopyranosyl-(3b,12b)-20-((6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl-b-D-glucopyranoside	Generator
2-O-Β-glucopyranosyl-(3β,12β)-20-((6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl-β-D-glucopyranoside	Generator

Chemical Formula

C₅₄H₉₂O₂₃

Average Mass

1109.3070 Da

Monoisotopic Mass

1108.60294 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S)-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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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]2O[C@H](CO)[C@@H](O)[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/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1

InChI Key

GZYPWOGIYAIIPV-JBDTYSNRSA-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
Apis cerana	LOTUS Database	35616633
Gynostemma pentaphyllum	Plant	KNApSAcK
Gynostemma yixingense	Plant	KNApSAcK
Panax ginseng	LOTUS Database	35616633
Panax ginseng C.A.Meyer	Plant	KNApSAcK
Panax Japonicus	Plant	KNApSAcK
Panax notoginseng	Plant	KNApSAcK
Panax pseudo-ginseng var.japonicus	Plant	KNApSAcK
Panax pseudo-ginseng var.notoginseng	Plant	KNApSAcK
Panax quinquefolius	Plant	KNApSAcK
Panax vietnamensis	Plant	KNApSAcK
Panx quinquefolius L.	-	KNApSAcK
Polygonatum kingianum	LOTUS Database	35616633

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
12-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

glycoside (CHEBI:67989 )
tetracyclic triterpenoid (CHEBI:67989 )
ginsenoside (CHEBI:67989 )

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	-0.24	ALOGPS
logP	-1.6	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	377.29 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	266.89 m³·mol⁻¹	ChemAxon
Polarizability	118.28 Å³	ChemAxon
Number of Rings	8	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

C00030394

Chemspider ID

8073937

KEGG Compound ID

Not Available

BioCyc ID

CPD-9250

BiGG ID

Not Available

Wikipedia Link

Ginsenoside Rb1

METLIN ID

Not Available

PubChem Compound

9898279

PDB ID

Not Available

ChEBI ID

67989

Good Scents ID

rw1700561

References

General References

Tang XY, Dai ZQ, Zeng JX, Li ZT, Fan CL, Yao ZH, Yao XS, Dai Y: Pharmacokinetics, hepatic disposition, and heart tissue distribution of 14 compounds in rat after oral administration of Qi-Li-Qiang-Xin capsule via ultra-high-performance liquid chromatography coupled with triple quadrupole tandem mass spectrometry. J Sep Sci. 2022 Apr 28. doi: 10.1002/jssc.202101008. [PubMed:35478323 ]
Wan Y, Dong Z, Li H, Yang L, Li W, Zhu K, Jiang S, Qian D, Duan J: Comparative pharmacokinetics of the main active components in normal and ulcerative colitis rats after oral administration of Zingiberis Rhizoma-Ginseng Radix et Rhizoma herb pair and its single herb extracts by LC-MS/MS. J Sep Sci. 2022 Apr 26. doi: 10.1002/jssc.202101019. [PubMed:35474281 ]
Yin M, Lin J, Yang M, Li C, Wu P, Zou J, Jiang Y, Shao J: Platelet membrane-cloaked selenium/ginsenoside Rb1 nanosystem as biomimetic reactor for atherosclerosis therapy. Colloids Surf B Biointerfaces. 2022 Jun;214:112464. doi: 10.1016/j.colsurfb.2022.112464. Epub 2022 Mar 16. [PubMed:35334311 ]
Liu Y, Liu N, Li X, Luo Z, Zhang J: Ginsenoside Rb1 Modulates the Migration of Bone-Derived Mesenchymal Stem Cells through the SDF-1/CXCR4 Axis and PI3K/Akt Pathway. Dis Markers. 2022 Mar 10;2022:5196682. doi: 10.1155/2022/5196682. eCollection 2022. [PubMed:35308137 ]

Showing NP-Card for Ginsenoside Rb1 (NP0071286)

MOL for NP0071286 (Ginsenoside Rb1)

3D MOL for NP0071286 (Ginsenoside Rb1)

3D SDF for NP0071286 (Ginsenoside Rb1)

3D-SDF for NP0071286 (Ginsenoside Rb1)

PDB for NP0071286 (Ginsenoside Rb1)

3D PDB for NP0071286 (Ginsenoside Rb1)

SMILES for NP0071286 (Ginsenoside Rb1)

INCHI for NP0071286 (Ginsenoside Rb1)

Structure for NP0071286 (Ginsenoside Rb1)

3D Structure for NP0071286 (Ginsenoside Rb1)