NP-MRD: Showing NP-Card for (-)-Cleistetroside 4 (NP0077931)

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Record Information

Version

2.0

Created at

2022-04-28 23:04:37 UTC

Updated at

2022-04-28 23:04:37 UTC

NP-MRD ID

NP0077931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Cleistetroside 4

Description

(2S,3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (-)-Cleistetroside 4 is found in Cleistopholis patens. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201042D          

 62 65  0  0  1  0            999 V2000
   -9.2881    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    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  6  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 34  1  6  0  0  0
 11 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  1  0  0  0
 10 43  1  1  0  0  0
  7 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 45 51  1  1  0  0  0
  6 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
  1 58  1  0  0  0  0
 58 59  1  6  0  0  0
 57 60  1  1  0  0  0
  2 61  1  1  0  0  0
  1 62  1  1  0  0  0
M  END

     RDKit          3D

134137  0  0  0  0  0  0  0  0999 V2000
   11.8322    2.2486    3.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9925    2.3929    2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7079    1.9335    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400    2.0560   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5796    1.6415   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    0.2378   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990   -0.8324   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6176   -1.1220   -2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8565   -1.5134   -3.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -0.7320   -4.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682   -0.1586   -3.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7084   -1.1417   -2.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -0.3847   -2.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -1.0586   -1.8115 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4942   -1.2830   -2.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -1.9950   -1.8648 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0181   -3.3482   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.1389   -0.7442 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6764   -1.0241   -0.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -1.3565    0.2817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7879   -2.5244    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -2.9092    1.4459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1065   -3.3879    2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -1.7252    2.1286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1118   -2.2411    2.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -2.2577    4.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -2.7945    4.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.8049    4.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -0.7592    1.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2300    0.1535    1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    0.0248    0.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0103    1.0994   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767    0.7035   -1.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9182   -0.3483   -2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0837    0.1782   -1.6205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9898    0.6731   -2.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916   -0.1610   -3.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7528    0.3274   -4.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6345   -1.4075   -3.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290    0.8177   -0.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7412    0.9528   -0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1937    2.2757    0.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5746    2.6581    1.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8803    2.7350    1.6262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9687    3.3059    3.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5260    3.7273    0.6441 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8515    3.9890    0.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5021    3.0335   -0.6793 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8972    3.9501   -1.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1677    2.4917   -1.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5985    3.2562   -2.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    0.1545    0.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0242   -1.1263    1.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4587   -1.4271    2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512   -2.7813    2.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4457   -0.5496    3.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -0.1719    0.7132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3397    0.4212    1.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    0.1834   -0.8164 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6995    0.6693   -2.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.2356   -0.6040 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2936   -1.0483    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0633    2.9239    4.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4981    1.2086    3.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8329    2.4144    4.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383    3.4449    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8191    1.7364    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8554    2.4898    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5804    0.8634    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7222    1.4522   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0281    3.1178   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7637    2.2884   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5494    1.9085   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.1944    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.1108   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0020   -0.7194   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6534   -1.8022   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   -0.3188   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3822   -1.9930   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6676   -1.8580   -4.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268   -2.5780   -3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787   -1.3498   -4.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195    0.0793   -4.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    0.7071   -2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588    0.2942   -4.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988   -1.6286   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796   -1.8705   -3.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987   -2.0766   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -2.1398   -2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -3.6635   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -3.4194   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -4.0813   -1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7154   -1.5772    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201042D          

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M  END
> <DATABASE_ID>
NP0077931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(C)=O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O20/c1-9-10-11-12-13-14-15-16-17-18-19-52-39-31(50)29(48)33(21(3)54-39)60-41-32(51)36(34(22(4)55-41)57-24(6)43)61-42-38(59-26(8)45)37(35(23(5)56-42)58-25(7)44)62-40-30(49)28(47)27(46)20(2)53-40/h20-23,27-42,46-51H,9-19H2,1-8H3/t20-,21-,22-,23-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1

> <INCHI_KEY>
QRFHSDNKBJHWKS-PTRRWWFUSA-N

> <FORMULA>
C42H72O20

> <MOLECULAR_WEIGHT>
897.018

> <EXACT_MASS>
896.461694718

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.61624714299286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-5-(acetyloxy)-2-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl]oxy}-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.789544781000001

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.26572004041228

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.805477528791766

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090149822

> <JCHEM_POLAR_SURFACE_AREA>
274.11999999999995

> <JCHEM_REFRACTIVITY>
209.87580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-5-(acetyloxy)-2-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl]oxy}-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl 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     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -18.672   6.160   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -16.004  10.780   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -18.672   9.240   0.000  0.00  0.00           O+0
CONECT    1    2   58   62                                                  
CONECT    2    1    3   61                                                  
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11   43                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   14                                                            
CONECT   35   11   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36    9   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36                                                            
CONECT   43   10                                                            
CONECT   44    7   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45    5   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45                                                            
CONECT   52    6   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56    3   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57    1   59                                                  
CONECT   59   58                                                            
CONECT   60   57                                                            
CONECT   61    2                                                            
CONECT   62    1                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-4-{[(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₄₂H₇₂O₂₀

Average Mass

897.0180 Da

Monoisotopic Mass

896.46169 Da

IUPAC Name

(2S,3R,4R,5S,6S)-5-(acetyloxy)-2-{[(2S,3S,4S,5R,6S)-3-(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl]oxy}-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(C)=O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C42H72O20/c1-9-10-11-12-13-14-15-16-17-18-19-52-39-31(50)29(48)33(21(3)54-39)60-41-32(51)36(34(22(4)55-41)57-24(6)43)61-42-38(59-26(8)45)37(35(23(5)56-42)58-25(7)44)62-40-30(49)28(47)27(46)20(2)53-40/h20-23,27-42,46-51H,9-19H2,1-8H3/t20-,21-,22-,23-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1

InChI Key

QRFHSDNKBJHWKS-PTRRWWFUSA-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
Cleistopholis patens	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Fatty acyl
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.78	ALOGPS
logP	2.79	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	274.12 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	209.88 m³·mol⁻¹	ChemAxon
Polarizability	94.62 Å³	ChemAxon
Number of Rings	4	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

162898525

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Cleistetroside 4 (NP0077931)

MOL for NP0077931 ((-)-Cleistetroside 4)

3D MOL for NP0077931 ((-)-Cleistetroside 4)

3D SDF for NP0077931 ((-)-Cleistetroside 4)

3D-SDF for NP0077931 ((-)-Cleistetroside 4)

PDB for NP0077931 ((-)-Cleistetroside 4)

3D PDB for NP0077931 ((-)-Cleistetroside 4)

SMILES for NP0077931 ((-)-Cleistetroside 4)

INCHI for NP0077931 ((-)-Cleistetroside 4)

Structure for NP0077931 ((-)-Cleistetroside 4)

3D Structure for NP0077931 ((-)-Cleistetroside 4)