NP-MRD: Showing NP-Card for [(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate (NP0170968)

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Record Information

Version

2.0

Created at

2022-09-03 07:17:41 UTC

Updated at

2022-09-03 07:17:41 UTC

NP-MRD ID

NP0170968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate

Description

[(2R,3R,4R,5R,6R)-3-(acetyloxy)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. [(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate is found in Cupania vernalis. Based on a literature review very few articles have been published on [(2R,3R,4R,5R,6R)-3-(acetyloxy)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032209172D          

 54 55  0  0  1  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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   -2.8875    0.0000 C   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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   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
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    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
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 40 45  1  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 32 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END

     RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
   -4.2491    2.1074    3.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    3.1403    2.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3738    3.5841   -1.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4756    2.2659   -1.6071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2169    2.2633   -1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741    2.1936   -1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    2.2794   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    3.2504   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    4.2301   -2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382    3.4600   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    2.4776    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    1.1737   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    0.6833   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    1.4384    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493   -0.6199   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -1.6939   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987   -1.4295    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663   -2.0716    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5556   -3.1238   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6346   -1.6839    1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1526   -2.7098    2.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6301   -3.9259    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298   -4.2343    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4231   -5.4587    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2460    1.0875   -1.1368 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6886    1.0896   -1.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.2408   -0.4731   -0.8238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5704   -0.0114   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5315    0.5548    0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8367    1.2763    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3109   -0.4630    1.7706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2182    0.2182    2.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626   -1.2513    1.4849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9820   -2.4127    2.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577   -2.5931    3.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627   -3.8164    3.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9012   -1.7786    3.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142   -1.7019    0.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3669   -2.3878   -0.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5073   -3.6679   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9119   -4.1955   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959   -4.3273   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    2.4774   -1.9467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8603    2.6201   -3.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647    2.9429   -4.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5232    3.0752   -5.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6413    1.3386    2.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791    1.6367    3.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4586    4.9281    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103    4.5125   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    2.2026   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    1.1503   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    2.8794   -2.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    1.5516   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    3.6604   -3.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    4.6519   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    5.0095   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    3.6390   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    4.4566   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    2.4020    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    2.8620    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852    0.5832   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    2.5090   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448    1.0320   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    1.5039    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -1.0111   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084   -0.4047   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   -2.6461   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -1.8687    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -0.6755    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532   -2.8314   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0635   -4.0394   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -3.3694   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -0.7279    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4170   -1.3322    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686   -2.2424    2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3701   -3.0172    2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9856   -4.6124    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6915   -6.1978    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3185   -5.1951    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6619   -5.9100    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8830   -3.7126    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284   -3.3233    3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8164   -2.2859    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    0.9369   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38103  1  1
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M  END


  Mrv1652309032209172D          

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  2  4  1  0  0  0  0
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 32 33  1  1  0  0  0
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 36 37  1  1  0  0  0
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 32 50  1  0  0  0  0
  6 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0170968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-34(46)37(35(50-29(8)42)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)36(51-30(9)43)33(45)27(6)49-40/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+/t27-,32+,33-,34+,35+,36+,37+,38+,39+,40-/m0/s1

> <INCHI_KEY>
XKNKITHFLRUKKY-XRLHIHFASA-N

> <FORMULA>
C40H62O14

> <MOLECULAR_WEIGHT>
766.922

> <EXACT_MASS>
766.413956676

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
85.00231433103502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R,6R)-3-(acetyloxy)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
5.091552162666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.176246810267521

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.285036756479984

> <JCHEM_PKA_STRONGEST_BASIC>
-3.627691278833508

> <JCHEM_POLAR_SURFACE_AREA>
182.57999999999998

> <JCHEM_REFRACTIVITY>
198.67620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R,6R)-3-(acetyloxy)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    8   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   50                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   34   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   32    6   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4R,5R,6R)-3-(Acetyloxy)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₀H₆₂O₁₄

Average Mass

766.9220 Da

Monoisotopic Mass

766.41396 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O

InChI Identifier

InChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-34(46)37(35(50-29(8)42)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)36(51-30(9)43)33(45)27(6)49-40/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+/t27-,32+,33-,34+,35+,36+,37+,38+,39+,40-/m0/s1

InChI Key

XKNKITHFLRUKKY-XRLHIHFASA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cupania vernalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Tetracarboxylic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acyl
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	4.45	ALOGPS
logP	5.09	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	182.58 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	198.68 m³·mol⁻¹	ChemAxon
Polarizability	85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9073266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10898006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate (NP0170968)

MOL for NP0170968 ([(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate)

3D MOL for NP0170968 ([(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate)

3D SDF for NP0170968 ([(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate)

3D-SDF for NP0170968 ([(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate)

PDB for NP0170968 ([(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate)

3D PDB for NP0170968 ([(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate)

SMILES for NP0170968 ([(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate)

INCHI for NP0170968 ([(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate)

Structure for NP0170968 ([(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate)

3D Structure for NP0170968 ([(2r,3r,4r,5r,6r)-3-(acetyloxy)-4-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-{[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}oxan-2-yl]methyl acetate)