NP-MRD: Showing NP-Card for Ginsenoside Rg6 (NP0073496)

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Record Information

Version

2.0

Created at

2022-04-28 18:44:17 UTC

Updated at

2022-04-28 18:44:17 UTC

NP-MRD ID

NP0073496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ginsenoside Rg6

Description

Ginsenoside Rg6 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ginsenoside Rg6 is found in Panax ginseng and Panax ginseng C.A.Meyer . Ginsenoside Rg6 was first documented in 2013 (PMID: 23839115). Based on a literature review a small amount of articles have been published on Ginsenoside Rg6 (PMID: 34697654) (PMID: 28468295) (PMID: 25095371).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220442D          

 54 59  0  0  1  0            999 V2000
    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  1  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  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    4.5695    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
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6077    0.1935    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
    5.3399    1.2325    0.0000 O   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
  1  2  1  6  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
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 11 16  1  6  0  0  0
 10 17  1  1  0  0  0
  9 18  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 22 26  1  1  0  0  0
 21 27  1  6  0  0  0
 20 28  1  6  0  0  0
  4 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  6  0  0  0
 31 33  1  6  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 34 37  1  6  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 29 45  1  1  0  0  0
  4 46  1  6  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  1 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 49 53  1  6  0  0  0
  2 54  1  6  0  0  0
M  END

     RDKit          3D

124129  0  0  0  0  0  0  0  0999 V2000
    5.7455    2.8546   -2.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    2.1357   -1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585    1.5872   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806    2.0309   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161    1.5046   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8525    2.3309   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9794    1.8166    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6634    3.7962   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    1.9976   -1.2923 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0814    2.8209   -2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    2.2942   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    1.0612   -1.0329 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1469    1.3954    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    0.6772   -1.5428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9714   -0.5429   -0.9971 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8956   -1.0395   -1.9721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -1.6993   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -1.2100   -0.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6701   -2.3070   -0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3001   -3.0897   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -3.2541    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -4.2544    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288   -3.4019    2.3227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0299   -4.1335    3.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8984    1.4819    3.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6227    2.6267    2.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6580    2.2240    4.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404    0.0282    4.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2315    0.0075    4.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612   -0.9854    3.0130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4314   -1.5036    2.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    0.2900   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0433   -0.8870    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -1.3717   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -1.0652   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -0.3298   -3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    2.0148   -3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1379    0.3158   -4.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5513   -1.9276   -3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8042    0.5718    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5060    2.9302    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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 50118  1  1
 51119  1  0
 48116  1  1
 49117  1  0
 46114  1  6
 47115  1  0
M  END


  Mrv1652304282220442D          

 54 59  0  0  1  0            999 V2000
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    2.9035    1.6682    0.0000 C   0  0  1  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
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    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
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    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
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    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  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    4.5695    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
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6077    0.1935    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
    5.3399    1.2325    0.0000 O   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
  1  2  1  6  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
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 11 16  1  6  0  0  0
 10 17  1  1  0  0  0
  9 18  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 22 26  1  1  0  0  0
 21 27  1  6  0  0  0
 20 28  1  6  0  0  0
  4 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  6  0  0  0
 31 33  1  6  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 34 37  1  6  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 29 45  1  1  0  0  0
  4 46  1  6  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  1 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 49 53  1  6  0  0  0
  2 54  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073496

> <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)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/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1

> <INCHI_KEY>
ZVTVWDXRNMHGNY-JOGTXEPTSA-N

> <FORMULA>
C42H70O12

> <MOLECULAR_WEIGHT>
767.01

> <EXACT_MASS>
766.486727694

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
85.0681221632318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[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>
2.40

> <JCHEM_LOGP>
2.6959730973333307

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.71675904708382

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099188634372192

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44697486506466333

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
200.20670000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-02 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-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[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       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.474  -0.960   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.481  -2.138   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.004  -3.586   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.011  -4.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.495  -4.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.972  -3.044   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.965  -1.866   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.456  -2.773   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.067  -1.324   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.503  -5.669   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.535  -6.212   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.520  -3.857   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.043  -5.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.559  -5.576   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.083  -7.025   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.090  -8.202   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.574  -7.931   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.051  -6.483   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.581  -9.108   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.613  -9.651   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.598  -7.296   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.552  -4.399   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.554   7.103   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.079   6.893   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.973   8.530   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
CONECT    1    2    6   50                                                  
CONECT    2    1    3   47   54                                             
CONECT    3    2    4   32                                                  
CONECT    4    3    5   29   46                                             
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   21                                                            
CONECT   28   20                                                            
CONECT   29    4   30   36   45                                             
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31    3                                                       
CONECT   33   31                                                            
CONECT   34   30   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   29                                                       
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   29                                                            
CONECT   46    4                                                            
CONECT   47    2   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49    1   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   49                                                            
CONECT   54    2                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₂

Average Mass

767.0100 Da

Monoisotopic Mass

766.48673 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-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[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)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/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1

InChI Key

ZVTVWDXRNMHGNY-JOGTXEPTSA-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	LOTUS Database	35616633
Panax ginseng C.A.Meyer	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
14-alpha-methylsteroid
12-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary 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	2.4	ALOGPS
logP	2.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.21 m³·mol⁻¹	ChemAxon
Polarizability	85.07 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

C00033876

Chemspider ID

35293864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91895489

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang C, Pang X, Zhu T, Ma S, Liang Y, Zhang Y, Lan X, Wang T, Han L: Rapid discovery of potential ADR compounds from injection of total saponins from Panax notoginseng using data-independent acquisition untargeted metabolomics. Anal Bioanal Chem. 2022 Jan;414(2):1081-1093. doi: 10.1007/s00216-021-03734-5. Epub 2021 Oct 26. [PubMed:34697654 ]
Xu XF, Xu SY, Zhang Y, Zhang H, Liu MN, Liu H, Gao Y, Xue X, Xiong H, Lin RC, Li XR: Chemical Comparison of Two Drying Methods of Mountain Cultivated Ginseng by UPLC-QTOF-MS/MS and Multivariate Statistical Analysis. Molecules. 2017 Apr 30;22(5):717. doi: 10.3390/molecules22050717. [PubMed:28468295 ]
Chen B, Cai T, Jia XB: [Simultaneous determination of ten active ginsenosides in steamed notoginseng by UPLC]. Zhongguo Zhong Yao Za Zhi. 2014 May;39(9):1614-9. [PubMed:25095371 ]
Chen B, Jia XB: Apoptosis-inducing effect of ginsenoside Rg6 on human lymphocytoma JK cells. Molecules. 2013 Jul 9;18(7):8109-19. doi: 10.3390/molecules18078109. [PubMed:23839115 ]

Showing NP-Card for Ginsenoside Rg6 (NP0073496)

MOL for NP0073496 (Ginsenoside Rg6)

3D MOL for NP0073496 (Ginsenoside Rg6)

3D SDF for NP0073496 (Ginsenoside Rg6)

3D-SDF for NP0073496 (Ginsenoside Rg6)

PDB for NP0073496 (Ginsenoside Rg6)

3D PDB for NP0073496 (Ginsenoside Rg6)

SMILES for NP0073496 (Ginsenoside Rg6)

INCHI for NP0073496 (Ginsenoside Rg6)

Structure for NP0073496 (Ginsenoside Rg6)

3D Structure for NP0073496 (Ginsenoside Rg6)