NP-MRD: Showing NP-Card for (+)-Ginsenoside Rs5 (NP0073506)

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Record Information

Version

2.0

Created at

2022-04-28 18:44:46 UTC

Updated at

2022-04-28 18:44:46 UTC

NP-MRD ID

NP0073506

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Ginsenoside Rs5

Description

Ginsenoside Rs5 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Ginsenoside Rs5 is found in Panax ginseng C.A.Meyer . Based on a literature review very few articles have been published on Ginsenoside Rs5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220442D          

 57 62  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  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
    2.6232    2.4441    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
    5.8717    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0566    0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3081    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    2.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157    3.1745    0.0000 C   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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 27  1  1  0  0  0
  8 28  1  6  0  0  0
  5 29  1  6  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  2 32  1  6  0  0  0
 33 32  1  6  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
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 44 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 43 51  1  1  0  0  0
 42 52  1  6  0  0  0
 41 53  1  1  0  0  0
 37 54  1  6  0  0  0
 36 55  1  1  0  0  0
 35 56  1  6  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

129134  0  0  0  0  0  0  0  0999 V2000
    7.6914   -0.6416    2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8115   -0.1993    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004    0.2310    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2074    1.6874   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7704    2.5521    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219    3.5088    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989    4.3542    2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    3.8333    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981   -0.1012   -0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9466   -1.0496   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -1.9744   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586   -0.9899   -0.8740 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5434    0.0832   -1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341   -0.5624    0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5667    0.4037    1.0940 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1440    1.1708    2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -0.4606    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.8624    0.4367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1958   -1.3448    0.7312 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1199   -2.5282    1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002   -0.2067    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770   -0.3910    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -0.7098    0.3367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8679   -1.3077    0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5446    4.3165   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4097    4.9903   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5180    5.8391   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2504    4.8791   -2.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9732    1.5673   -0.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9683    2.4681   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5733    0.4614   -1.4318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0430   -0.5396   -0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5409   -0.0757   -2.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7376    0.3611   -3.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1021    5.4161    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6593    3.1421    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.8548   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7639   -1.6389    4.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2745    0.0125    5.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336   -3.1809    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6012   -4.2881    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231   -2.5170   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -3.5267   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588   -1.4137   -1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4153   -0.2473   -2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6855    4.0497   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0256    3.0987    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3203    5.8457   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9547    5.5050    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1796    6.8918   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932    1.2115    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8677    2.0768   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3994    0.8766   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7146   -0.4046    0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6489   -1.1885   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0837    1.0170   -3.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -3.2717    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -3.0936   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -3.6939   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -0.3893   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -2.0173   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -0.6483   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -0.3819   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -3.3511   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.2964   -2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150   -2.1862   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.6418   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -3.2115    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -3.7459    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597   -3.5465   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  5  2  3
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
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 23 50  1  0
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 53 54  1  0
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 56 57  1  1
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 34 25  1  0
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  9 71  1  6
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 27 94  1  6
 28 95  1  0
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 29 97  1  0
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 31 99  1  0
 32100  1  1
 33101  1  0
 34102  1  6
 36103  1  6
 38104  1  6
 39105  1  0
 39106  1  0
 42107  1  0
 42108  1  0
 42109  1  0
 44110  1  1
 45111  1  0
 46112  1  6
 47113  1  0
 48114  1  6
 49115  1  0
 51116  1  0
 51117  1  0
 51118  1  0
 52119  1  0
 52120  1  0
 52121  1  0
 53122  1  6
 54123  1  0
 54124  1  0
 55125  1  0
 55126  1  0
 57127  1  0
 57128  1  0
 57129  1  0
M  END


  Mrv1652304282220442D          

 57 62  0  0  1  0            999 V2000
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    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  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
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    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
    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
    5.8717    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0566    0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3081    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    2.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157    3.1745    0.0000 C   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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 27  1  1  0  0  0
  8 28  1  6  0  0  0
  5 29  1  6  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  2 32  1  6  0  0  0
 33 32  1  6  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
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 44 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 43 51  1  1  0  0  0
 42 52  1  6  0  0  0
 41 53  1  1  0  0  0
 37 54  1  6  0  0  0
 36 55  1  1  0  0  0
 35 56  1  6  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073506

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(=C)[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](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C44H72O13/c1-22(2)11-10-12-23(3)25-13-17-44(9)32(25)26(47)19-30-42(7)16-15-31(41(5,6)29(42)14-18-43(30,44)8)56-40-38(36(51)33(48)27(20-45)54-40)57-39-37(52)35(50)34(49)28(55-39)21-53-24(4)46/h11,25-40,45,47-52H,3,10,12-21H2,1-2,4-9H3/t25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,42+,43-,44-/m1/s1

> <INCHI_KEY>
ZZTHVSDJFCDCGT-DTBLUQRWSA-N

> <FORMULA>
C44H72O13

> <MOLECULAR_WEIGHT>
809.047

> <EXACT_MASS>
808.497292378

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
90.76120843189126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.3989533379999988

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.704470642719883

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.091066646280169

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44692146073446126

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
209.30940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.554   7.103   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.079   6.893   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.973   8.530   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.516   1.487   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.039   0.039   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.555  -0.232   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.548   0.945   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.024   2.394   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.508   2.665   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      19.533   3.300   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      20.526   4.477   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      22.042   4.206   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      20.003   5.926   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      19.064   0.674   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.078  -1.680   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.046  -1.138   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.391   7.823   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4   30   31                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   29                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   28                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   27                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13                                                            
CONECT   16   12   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   11                                                            
CONECT   28    8                                                            
CONECT   29    5                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    2   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   56                                                  
CONECT   36   35   37   55                                                  
CONECT   37   36   38   54                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   53                                                  
CONECT   42   41   43   52                                                  
CONECT   43   42   44   51                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   43                                                            
CONECT   52   42                                                            
CONECT   53   41                                                            
CONECT   54   37                                                            
CONECT   55   36                                                            
CONECT   56   35   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₂O₁₃

Average Mass

809.0470 Da

Monoisotopic Mass

808.49729 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(=C)[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](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C44H72O13/c1-22(2)11-10-12-23(3)25-13-17-44(9)32(25)26(47)19-30-42(7)16-15-31(41(5,6)29(42)14-18-43(30,44)8)56-40-38(36(51)33(48)27(20-45)54-40)57-39-37(52)35(50)34(49)28(55-39)21-53-24(4)46/h11,25-40,45,47-52H,3,10,12-21H2,1-2,4-9H3/t25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,42+,43-,44-/m1/s1

InChI Key

ZZTHVSDJFCDCGT-DTBLUQRWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Panax ginseng C.A.Meyer	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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
Steroidal glycoside
14-alpha-methylsteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	3.28	ALOGPS
logP	3.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	209.31 m³·mol⁻¹	ChemAxon
Polarizability	90.76 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

C00033886

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102021585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Ginsenoside Rs5 (NP0073506)

MOL for NP0073506 ((+)-Ginsenoside Rs5)

3D MOL for NP0073506 ((+)-Ginsenoside Rs5)

3D SDF for NP0073506 ((+)-Ginsenoside Rs5)

3D-SDF for NP0073506 ((+)-Ginsenoside Rs5)

PDB for NP0073506 ((+)-Ginsenoside Rs5)

3D PDB for NP0073506 ((+)-Ginsenoside Rs5)

SMILES for NP0073506 ((+)-Ginsenoside Rs5)

INCHI for NP0073506 ((+)-Ginsenoside Rs5)

Structure for NP0073506 ((+)-Ginsenoside Rs5)

3D Structure for NP0073506 ((+)-Ginsenoside Rs5)