NP-MRD: Showing NP-Card for (-)-Cleistrioside 2 (NP0076331)

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Record Information

Version

2.0

Created at

2022-04-28 21:29:00 UTC

Updated at

2022-04-28 21:29:00 UTC

NP-MRD ID

NP0076331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Cleistrioside 2

Description

Cleistrioside 2 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. (-)-Cleistrioside 2 is found in Cleistopholis patens. Based on a literature review very few articles have been published on Cleistrioside 2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223292D          

 58 60  0  0  1  0            999 V2000
   -2.8579   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  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
   -0.0000    3.3000    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
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   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    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    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    1.6500    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
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   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    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   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
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  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
   -2.1434   -5.3625    0.0000 C   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
  6  7  1  1  0  0  0
  4  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  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  6  0  0  0
 20 19  1  6  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
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  1  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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 40  1  6  0  0  0
 21 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 11 45  1  1  0  0  0
 10 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  3 50  1  1  0  0  0
  2 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
  1 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   10.2156    3.0754    2.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7894    2.3321    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.0996    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1245    1.3550   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7021    0.0292   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9830   -1.0430    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7261   -1.6145   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850   -0.6557   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990   -1.3398   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -1.8931   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -2.5606   -2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -1.7102   -2.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -1.2097   -1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -0.4179   -1.7704 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6530    0.8290   -1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    0.8108    0.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9046    2.0045    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.9210    0.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4379    0.9322    1.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    2.0377    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253    1.8596    3.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    3.0831    1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -0.1495   -0.6192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5437    0.3307   -1.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0054   -1.0700   -2.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -1.7064   -2.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2321   -2.8307   -1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4203   -0.7943   -2.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5968   -0.1732   -3.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8023    0.2933   -6.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -1.2056   -4.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448    0.0656   -1.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1303   -0.7322   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289   -0.4651    0.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5643   -0.1258    1.7852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5174    0.5453    2.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4471    2.0100    2.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9095   -0.0197    2.3434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7188    0.0713    3.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9251    0.7451    3.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8059    0.8753    4.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3042    1.3017    2.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484   -1.5136    2.0453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9621   -2.1941    2.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2301   -3.1609    3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5217   -3.8805    3.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3077   -3.3886    3.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9284    0.8233   -1.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8126    1.8700   -0.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6813    3.4301   -2.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -1.1462   -1.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6240   -1.9416   -2.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1818    2.7586    2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2584    1.4144    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783    2.9807    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120    3.1030    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.5979    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    1.4503   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0298    1.9924   -1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9965   -0.3772   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7381    0.1879    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7056   -1.9449    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7699   -0.7792    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720   -1.9482   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635   -2.5389    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264   -0.2432    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685    0.1513   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779   -2.1045   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351   -0.5132   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300   -2.6946   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456   -1.1283   -2.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4401   -2.9085   -3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -0.9044   -3.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -2.3831   -3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -0.3910   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9953    2.0760    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    1.8206    1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    2.9531    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    1.9195   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    2.8025    4.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    1.1035    4.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    1.5743    3.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -0.7598    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -0.8125   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -2.1866   -3.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -3.7849   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891   -2.8910   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -2.7239   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997   -1.4918   -2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555    0.2563   -6.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    1.3702   -6.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938   -0.1554   -6.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1049    0.7335   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282223292D          

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  6  7  1  1  0  0  0
  4  8  1  6  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 11 45  1  1  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  3 50  1  1  0  0  0
  2 51  1  1  0  0  0
 51 52  1  0  0  0  0
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  1 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076331

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O18/c1-10-11-12-13-14-15-16-17-18-19-20-48-38-29(46)35(32(21(2)49-38)53-25(6)42)57-40-37(56-28(9)45)36(33(23(4)51-40)54-26(7)43)58-39-30(47)34(55-27(8)44)31(22(3)50-39)52-24(5)41/h21-23,29-40,46-47H,10-20H2,1-9H3/t21-,22-,23-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-/m0/s1

> <INCHI_KEY>
YNOHLEPKDHCXPI-NCUXRCQESA-N

> <FORMULA>
C40H66O18

> <MOLECULAR_WEIGHT>
834.95

> <EXACT_MASS>
834.424915285

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.29516456615028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.395721280666667

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.64893054923834

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.046661214321592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5971120634905778

> <JCHEM_POLAR_SURFACE_AREA>
227.33999999999995

> <JCHEM_REFRACTIVITY>
197.3092000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3-(acetyloxy)-6-{[(2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(2S,3S,4S,5R,6R)-3-(acetyloxy)-6-(dodecyloxy)-5-hydroxy-2-methyloxan-4-yl]oxy}-6-methyloxan-4-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2    6   55                                                  
CONECT    2    1    3   51                                                  
CONECT    3    2    4   50                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   46                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   22                                                            
CONECT   41   21   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   11                                                            
CONECT   46   10   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50    3                                                            
CONECT   51    2   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55    1   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₆O₁₈

Average Mass

834.9500 Da

Monoisotopic Mass

834.42492 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H66O18/c1-10-11-12-13-14-15-16-17-18-19-20-48-38-29(46)35(32(21(2)49-38)53-25(6)42)57-40-37(56-28(9)45)36(33(23(4)51-40)54-26(7)43)58-39-30(47)34(55-27(8)44)31(22(3)50-39)52-24(5)41/h21-23,29-40,46-47H,10-20H2,1-9H3/t21-,22-,23-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-/m0/s1

InChI Key

YNOHLEPKDHCXPI-NCUXRCQESA-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
Pentacarboxylic acid or derivatives
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	3.82	ALOGPS
logP	4.4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	227.34 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	197.31 m³·mol⁻¹	ChemAxon
Polarizability	88.3 Å³	ChemAxon
Number of Rings	3	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

C00038804

Chemspider ID

9978283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11803618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Cleistrioside 2 (NP0076331)

MOL for NP0076331 ((-)-Cleistrioside 2)

3D MOL for NP0076331 ((-)-Cleistrioside 2)

3D SDF for NP0076331 ((-)-Cleistrioside 2)

3D-SDF for NP0076331 ((-)-Cleistrioside 2)

PDB for NP0076331 ((-)-Cleistrioside 2)

3D PDB for NP0076331 ((-)-Cleistrioside 2)

SMILES for NP0076331 ((-)-Cleistrioside 2)

INCHI for NP0076331 ((-)-Cleistrioside 2)

Structure for NP0076331 ((-)-Cleistrioside 2)

3D Structure for NP0076331 ((-)-Cleistrioside 2)