NP-MRD: Showing NP-Card for Ginsenoside Rg2 (NP0071291)

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Record Information

Version

2.0

Created at

2022-04-28 16:40:38 UTC

Updated at

2022-04-28 16:40:38 UTC

NP-MRD ID

NP0071291

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ginsenoside Rg2

Description

Ginsenoside Rg2, also known as prosapogenin C2, 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 RG2 is considered to be an isoprenoid. Ginsenoside Rg2 is found in Gynostemma yixingense, Panax ginseng , Panax japonicus, Panax notoginseng , Panax quinquefolia, Panax quinquefolium L. and Panax quinquefolium . Ginsenoside Rg2 was first documented in 2022 (PMID: 35391841). Based on a literature review a small amount of articles have been published on ginsenoside Rg2 (PMID: 35266608) (PMID: 35104139) (PMID: 35071601).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218402D          

 55 60  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
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6808   -1.9210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1490   -2.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3369   -2.4065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0566   -1.6306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5884   -0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -3.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -3.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929   -2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -2.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5853   -2.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8656   -3.7633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3338   -4.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5217   -4.2488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2414   -3.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -4.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141   -5.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778   -3.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172   -2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2124    3.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701    3.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    4.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    5.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    6.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    5.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  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  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  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  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 13 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  6  0  0  0
  8 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  7 36  1  6  0  0  0
 35 37  1  6  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 38 41  1  6  0  0  0
 41 42  1  1  0  0  0
 41 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
 41 49  1  1  0  0  0
 33 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
M  END

     RDKit          3D

127132  0  0  0  0  0  0  0  0999 V2000
    7.3027    2.1447   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940    2.4425    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3751    1.7592    1.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8767    0.5502    2.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6006   -0.1230    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2279    2.0206    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3829    0.4158    4.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -0.2393    2.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9892    0.1785    3.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.1191    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350   -0.7744    1.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1753   -2.1757    1.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -0.2360    0.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9621   -1.1174   -0.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0200   -1.7773   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -1.8614   -0.6887 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6393   -2.2700   -1.7827 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7160   -1.4534   -3.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -3.7060   -2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -4.7036   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3098    1.9373   -2.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5517    3.1111   -2.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9445    5.2335   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    4.2857   -0.8527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0497    4.6485    0.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5516   -2.9916   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341   -0.1342   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0411    1.0101    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379    0.9653    3.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -0.7244    3.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49119  1  1
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 47117  1  6
 48118  1  0
M  END


  Mrv1652304282218402D          

 55 60  0  0  1  0            999 V2000
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   -1.7610    6.2107    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
    4.6077    0.1935    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
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  2  3  1  0  0  0  0
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  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  0  0  0  0
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 23 22  1  1  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
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 24 32  1  6  0  0  0
  8 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  7 36  1  6  0  0  0
 35 37  1  6  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 38 41  1  6  0  0  0
 41 42  1  1  0  0  0
 41 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
 41 49  1  1  0  0  0
 33 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
M  END
> <DATABASE_ID>
NP0071291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@@](C)(O)CCC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1

> <INCHI_KEY>
AGBCLJAHARWNLA-DQUQINEDSA-N

> <FORMULA>
C42H72O13

> <MOLECULAR_WEIGHT>
785.025

> <EXACT_MASS>
784.497292378

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
86.44112687387047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.7284116833333323

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.713833948203046

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.09825454211899

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9011008416716964

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999998

> <JCHEM_REFRACTIVITY>
202.1113000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-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  O   UNK     0       5.474  -0.960   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.481  -2.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.004  -3.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.011  -4.763   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.495  -4.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.972  -3.044   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.965  -1.866   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.456  -2.773   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.067  -1.324   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.503  -5.669   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.535  -6.212   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.520  -3.857   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.043  -5.305   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.559  -5.576   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.083  -7.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.090  -8.202   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.574  -7.931   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.051  -6.483   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.581  -9.108   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.613  -9.651   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.598  -7.296   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.552  -4.399   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.396   6.038   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.557   6.309   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.922   8.951   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.342  10.377   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.287  11.593   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.816  10.588   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.828   4.148   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       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.601   0.361   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
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   36                                                  
CONECT    8    7    9   33   51                                             
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   24                                                            
CONECT   33    8   34   40   50                                             
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35    7                                                       
CONECT   37   35                                                            
CONECT   38   34   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   33                                                       
CONECT   41   38   42   43   49                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   41                                                            
CONECT   50   33                                                            
CONECT   51    8                                                            
CONECT   52    5                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    2                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
Chikusetsusaponin I	ChEBI
Ginsenoside C	ChEBI
Prosapogenin C2	ChEBI
Ginsenoside-RG2	MeSH
Ginsenoside-RG2, (3beta,6alpha,12beta,20R)-isomer	MeSH

Chemical Formula

C₄₂H₇₂O₁₃

Average Mass

785.0250 Da

Monoisotopic Mass

784.49729 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@@](C)(O)CCC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1

InChI Key

AGBCLJAHARWNLA-DQUQINEDSA-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
Gynostemma yixingense	LOTUS Database	35616633
Panax ginseng	Plant	KNApSAcK
Panax Japonicus	LOTUS Database	35616633
Panax notoginseng	Plant	KNApSAcK
Panax quinquefolia	Plant	KNApSAcK
Panax quinquefolium L.	Plant	KNApSAcK
Panax quinquefolius	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
20-hydroxysteroid
3-hydroxysteroid
14-alpha-methylsteroid
12-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

3beta-hydroxy steroid (CHEBI:77151 )
beta-D-glucoside (CHEBI:77151 )
disaccharide derivative (CHEBI:77151 )
tetracyclic triterpenoid (CHEBI:77151 )
20-hydroxy steroid (CHEBI:77151 )
12beta-hydroxy steroid (CHEBI:77151 )
ginsenoside (CHEBI:77151 )

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	1.88	ALOGPS
logP	1.73	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	218.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	202.11 m³·mol⁻¹	ChemAxon
Polarizability	86.44 Å³	ChemAxon
Number of Rings	6	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

C00030399

Chemspider ID

10229016

KEGG Compound ID

Not Available

BioCyc ID

CPD-15444

BiGG ID

Not Available

Wikipedia Link

Ginsenoside

METLIN ID

Not Available

PubChem Compound

21599924

PDB ID

Not Available

ChEBI ID

77151

Good Scents ID

rw1700491

References

General References

Li Y, Hao H, Yu H, Yu L, Ma H, Zhang H: Ginsenoside Rg2 Ameliorates Myocardial Ischemia/Reperfusion Injury by Regulating TAK1 to Inhibit Necroptosis. Front Cardiovasc Med. 2022 Mar 22;9:824657. doi: 10.3389/fcvm.2022.824657. eCollection 2022. [PubMed:35391841 ]
Abdel-Rahman RF, Fayed HM, Ogaly HA, Hussein RA, Raslan MA: Phytoconstituents of Sansevieria suffruticosa N.E.Br. Leaves and Its Hepatoprotective Effect via Activation of the NRF2/ARE Signaling Pathway in an Experimentally Induced Liver Fibrosis Rat Model. Chem Biodivers. 2022 Apr;19(4):e202100960. doi: 10.1002/cbdv.202100960. Epub 2022 Mar 24. [PubMed:35266608 ]
He Z, Chen S, Pan T, Li A, Wang K, Lin Z, Liu W, Wang Y, Wang Y: Ginsenoside Rg2 Ameliorating CDAHFD-Induced Hepatic Fibrosis by Regulating AKT/mTOR-Mediated Autophagy. J Agric Food Chem. 2022 Feb 16;70(6):1911-1922. doi: 10.1021/acs.jafc.1c07578. Epub 2022 Feb 1. [PubMed:35104139 ]
Liu G, Zhang J, Sun F, Ma J, Qi X: Ginsenoside Rg2 Attenuated Trastuzumab-Induced Cardiotoxicity in Rats. Biomed Res Int. 2022 Jan 12;2022:8866660. doi: 10.1155/2022/8866660. eCollection 2022. [PubMed:35071601 ]

Showing NP-Card for Ginsenoside Rg2 (NP0071291)

MOL for NP0071291 (Ginsenoside Rg2)

3D MOL for NP0071291 (Ginsenoside Rg2)

3D SDF for NP0071291 (Ginsenoside Rg2)

3D-SDF for NP0071291 (Ginsenoside Rg2)

PDB for NP0071291 (Ginsenoside Rg2)

3D PDB for NP0071291 (Ginsenoside Rg2)

SMILES for NP0071291 (Ginsenoside Rg2)

INCHI for NP0071291 (Ginsenoside Rg2)

Structure for NP0071291 (Ginsenoside Rg2)

3D Structure for NP0071291 (Ginsenoside Rg2)