NP-MRD: Showing NP-Card for Vina-ginsenoside R2 (NP0080323)

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Record Information

Version

2.0

Created at

2022-04-29 01:21:34 UTC

Updated at

2022-04-29 01:21:34 UTC

NP-MRD ID

NP0080323

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vina-ginsenoside R2

Description

[(2R,3S,4R,5S,6S)-6-{[(1S,2S,5S,7R,8S,10S,11S,14S,15R,16R)-5,16-dihydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxy}-3,4-dihydroxy-5-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methyl acetate 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. Vina-ginsenoside R2 is found in Panax japonicus , Panax pseudo-ginseng var.japonicus and Panax vietnamensis. Based on a literature review very few articles have been published on [(2R,3S,4R,5S,6S)-6-{[(1S,2S,5S,7R,8S,10S,11S,14S,15R,16R)-5,16-dihydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxy}-3,4-dihydroxy-5-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203212D          

 58 64  0  0  1  0            999 V2000
    3.5217    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    2.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8656    2.1133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5853    1.3374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7732    1.1922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2414    1.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1490    0.9017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3369    0.7565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0566   -0.0194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5884   -0.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -0.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9323   -1.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -1.9115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -2.8327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0914   -3.4634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035   -3.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838   -2.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9960   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -3.0277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2475   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -4.3845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672   -3.7538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475   -2.9779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0962   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -3.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8637   -4.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2236   -5.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408   -5.0078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1861   -4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -3.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -6.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -5.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -4.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -5.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    0.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995    0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    0.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    1.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    2.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    3.5199    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  1  0  0  0
  8  7  1  6  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
 13 14  1  1  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 15 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
 22 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 19 28  1  6  0  0  0
 18 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 38 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 36 45  1  6  0  0  0
 32 46  1  1  0  0  0
 30 47  1  1  0  0  0
 17 48  1  6  0  0  0
 11 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 10 54  1  1  0  0  0
  9 55  1  1  0  0  0
  4 56  1  6  0  0  0
  3 57  1  1  0  0  0
  2 58  1  6  0  0  0
M  END

     RDKit          3D

130136  0  0  0  0  0  0  0  0999 V2000
   -5.9021    4.1291   -5.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322    3.1612   -4.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564    3.6312   -2.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    1.8602   -4.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    0.8252   -3.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    0.2291   -2.5176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4256   -0.8230   -1.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -0.3498   -1.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7254   -1.4300   -0.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -1.4174   -1.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6412   -0.9374    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -1.0804   -0.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2940   -2.2139    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -1.1431   -1.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5144   -0.8485   -1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483   -0.8315   -0.7311 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6966   -0.4850   -1.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    0.2964    0.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7274    0.4983    1.3817 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5625    1.7390    1.4211 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7720    3.0013    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.7574    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172    2.8381    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    2.7660    2.5227 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4333    2.3736    3.3451 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9343    1.0071    2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228    3.3750    3.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197    2.2875    4.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226    1.8245    2.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    0.3685    2.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.2713    1.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    0.2305    0.4635 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7701    1.4569   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164   -2.3735   -2.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4684   -3.5218   -2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868   -1.9458   -3.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -2.9478   -4.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059   -3.1289   -3.9142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3335   -1.8663   -3.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -3.5582   -2.4410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1074   -4.9916   -2.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -3.7343   -2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   -2.6695   -1.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2230    0.3397    0.1187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4172    0.5291    1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -0.0211    2.3759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0544   -1.0643    2.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.6976    3.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -0.4219    5.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9373   -1.5794    5.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    0.1838    4.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5677    1.0018    5.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    0.9710    3.4571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4048    1.5080    3.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    1.6069   -0.5264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4189    2.4447    0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8168    1.0940   -1.5219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6933    0.2906   -0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9846    4.2005   -4.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    3.8038   -6.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294    5.1179   -4.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385    1.1674   -3.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238   -0.0425   -4.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502   -0.3735   -2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    0.4003   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -0.5685   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    0.0984    0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -1.5133    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -3.1049    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -2.6021    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -1.9268    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.2995   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    0.2053   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -1.4723   -2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -1.7914   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.1348   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    1.2282   -0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513   -0.3670    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    3.9039    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    3.1996    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    2.9198    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    0.8409    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    2.0635   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6861    2.6211    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130    3.8233    0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    3.7623    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    0.6122    3.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    1.0875    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767    0.3246    2.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    4.3613    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1460    3.5911    3.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2075    3.0291    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    1.6978    5.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    1.2752    3.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -0.4826    3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8468    1.1884    2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1776   -4.3996   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5051   -2.4342   -5.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -3.8858   -4.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -1.5174   -4.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690   -5.6323   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3425   -5.1198   -3.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56128  1  0
 57129  1  6
 58130  1  0
M  END


  Mrv1652304292203212D          

 58 64  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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  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  1  0  0  0
  8  7  1  6  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
 13 14  1  1  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 15 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  1  0  0  0
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 21 27  1  0  0  0  0
 19 28  1  6  0  0  0
 18 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 38 41  1  1  0  0  0
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 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 36 45  1  6  0  0  0
 32 46  1  1  0  0  0
 30 47  1  1  0  0  0
 17 48  1  6  0  0  0
 11 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 10 54  1  1  0  0  0
  9 55  1  1  0  0  0
  4 56  1  6  0  0  0
  3 57  1  1  0  0  0
  2 58  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0080323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@H](O[C@H]2C[C@@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@H](CC[C@]34C)[C@]3(C)CC[C@@H](O3)C(C)(C)O)[C@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O15/c1-20(44)53-19-25-31(49)32(50)34(57-36-33(51)30(48)23(46)18-54-36)37(56-25)55-24-17-42(8)26(40(6)13-11-27(47)38(2,3)35(24)40)16-22(45)29-21(10-14-41(29,42)7)43(9)15-12-28(58-43)39(4,5)52/h21-37,45-52H,10-19H2,1-9H3/t21-,22+,23-,24-,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37-,40-,41-,42-,43-/m0/s1

> <INCHI_KEY>
URPKGNJHPFKECW-QOLHIVQJSA-N

> <FORMULA>
C43H72O15

> <MOLECULAR_WEIGHT>
829.034

> <EXACT_MASS>
828.487121618

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
88.93551104966107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5S,6S)-6-{[(1S,2S,5S,7R,8S,10S,11S,14S,15R,16R)-5,16-dihydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-3,4-dihydroxy-5-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
0.774226830666665

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.739483890619859

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.113425455025048

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8389066824097524

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
205.6815000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5S,6S)-6-{[(1S,2S,5S,7R,8S,10S,11S,14S,15R,16R)-5,16-dihydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-3,4-dihydroxy-5-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       6.574   4.851   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.090   5.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.083   3.945   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.559   2.496   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.043   2.225   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.051   3.403   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.520   0.777   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.004   0.506   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.011   1.683   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.495   1.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.972  -0.036   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.965  -1.214   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.481  -0.942   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.474  -2.120   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.950  -3.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.434  -3.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.911  -5.288   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.904  -6.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.420  -6.194   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.943  -4.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.459  -4.474   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.452  -5.652   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.929  -7.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.413  -7.371   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.968  -5.381   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.241  -2.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.601  -3.441   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.897  -7.642   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.381  -7.913   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.865  -8.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.872  -7.007   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.395  -5.559   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.179  -4.614   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.095  -5.478   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.667  -6.957   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.612  -8.173   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.284  -9.559   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.810  -9.348   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.081  -7.832   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.723  -7.106   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.877 -10.458   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.944 -11.569   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.766 -11.525   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.987  -9.391   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.304  -8.986   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.764  -4.064   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.342  -9.633   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.331  -3.861   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.456  -0.307   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.536   0.870   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.052   0.599   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.045   1.776   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.576  -0.849   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.503   2.589   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.535   3.132   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.552   1.319   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.598   4.216   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.613   6.571   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   58                                                  
CONECT    3    2    4   57                                                  
CONECT    4    3    5   56                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   55                                                  
CONECT   10    9   11   54                                                  
CONECT   11   10   12   49                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   32   48                                             
CONECT   18   17   19   29                                                  
CONECT   19   18   20   24   28                                             
CONECT   20   19   15   21                                                  
CONECT   21   20   22   26   27                                             
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   19                                                            
CONECT   29   18   30                                                       
CONECT   30   29   31   47                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   17   33   46                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   36                                                  
CONECT   36   35   37   40   45                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
CONECT   41   38   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   36                                                            
CONECT   46   32                                                            
CONECT   47   30                                                            
CONECT   48   17                                                            
CONECT   49   11   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   10                                                            
CONECT   55    9                                                            
CONECT   56    4                                                            
CONECT   57    3                                                            
CONECT   58    2                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4R,5S,6S)-6-{[(1S,2S,5S,7R,8S,10S,11S,14S,15R,16R)-5,16-dihydroxy-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxy}-3,4-dihydroxy-5-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₃H₇₂O₁₅

Average Mass

829.0340 Da

Monoisotopic Mass

828.48712 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@H](O[C@H]2C[C@@]3(C)[C@@H](C[C@@H](O)[C@@H]4[C@H](CC[C@]34C)[C@]3(C)CC[C@@H](O3)C(C)(C)O)[C@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C43H72O15/c1-20(44)53-19-25-31(49)32(50)34(57-36-33(51)30(48)23(46)18-54-36)37(56-25)55-24-17-42(8)26(40(6)13-11-27(47)38(2,3)35(24)40)16-22(45)29-21(10-14-41(29,42)7)43(9)15-12-28(58-43)39(4,5)52/h21-37,45-52H,10-19H2,1-9H3/t21-,22+,23-,24-,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,35-,36+,37-,40-,41-,42-,43-/m0/s1

InChI Key

URPKGNJHPFKECW-QOLHIVQJSA-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 Japonicus	Plant	KNApSAcK
Panax pseudo-ginseng var.japonicus	Plant	KNApSAcK
Panax vietnamensis	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
3-beta-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	1.6	ALOGPS
logP	0.77	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	205.68 m³·mol⁻¹	ChemAxon
Polarizability	88.94 Å³	ChemAxon
Number of Rings	7	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

Not Available

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

162996174

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Vina-ginsenoside R2 (NP0080323)

MOL for NP0080323 (Vina-ginsenoside R2)

3D MOL for NP0080323 (Vina-ginsenoside R2)

3D SDF for NP0080323 (Vina-ginsenoside R2)

3D-SDF for NP0080323 (Vina-ginsenoside R2)

PDB for NP0080323 (Vina-ginsenoside R2)

3D PDB for NP0080323 (Vina-ginsenoside R2)

SMILES for NP0080323 (Vina-ginsenoside R2)

INCHI for NP0080323 (Vina-ginsenoside R2)

Structure for NP0080323 (Vina-ginsenoside R2)

3D Structure for NP0080323 (Vina-ginsenoside R2)