NP-MRD: Showing NP-Card for (+)-Beesioside J (NP0080196)

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Record Information

Version

2.0

Created at

2022-04-29 01:14:56 UTC

Updated at

2022-04-29 01:14:56 UTC

NP-MRD ID

NP0080196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Beesioside J

Description

(1S,3R,6S,8R,11R,12S,13S,14R,15R,16S)-13-(acetyloxy)-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. (+)-Beesioside J is found in Beesia calthifolia. Based on a literature review very few articles have been published on (1S,3R,6S,8R,11R,12S,13S,14R,15R,16S)-13-(acetyloxy)-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203142D          

 51 57  0  0  1  0            999 V2000
   -3.2197   -2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5000   -1.6508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9682   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1561   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8758   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5318   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5318   -0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2803   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6242   -1.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7167   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9682   -0.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6195   -0.1236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3024   -0.5866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0730   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5794   -2.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2101   -2.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992   -3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -3.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8787   -2.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -4.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -4.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0783   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5928    1.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    0.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    0.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -2.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -0.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -3.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 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
 22 26  1  0  0  0  0
 26 27  1  6  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
 27 31  1  1  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  1  0  0  0
 25 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 24 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 23 45  1  1  0  0  0
 22 46  1  6  0  0  0
 46 47  1  0  0  0  0
 19 48  1  6  0  0  0
 11 48  1  6  0  0  0
  3 49  1  1  0  0  0
  2 50  1  6  0  0  0
  1 51  1  1  0  0  0
M  END

     RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
   -0.8951    3.5880    3.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938    3.2615    2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    4.1620    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4190    1.6132    0.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8018    0.9968    0.8911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3070    0.8883    2.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4499    1.5031    2.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    1.2738    4.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    2.2328    1.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -0.2865    0.0973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7240   -1.2694    0.2900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9739   -1.9258    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -2.3555   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1601   -2.7764   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265   -1.4551   -0.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5415   -1.0227   -1.7332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6029   -0.7399   -2.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3510    0.2473   -1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4385   -1.9976   -2.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257   -0.5495   -0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.6438    0.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1418   -0.4542    2.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6027    1.1991   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    2.9765   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    1.8790    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.6660   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.8511   -0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    1.0117    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    1.7211   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    0.3119   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    1.8903   -1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
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  2  1  1  0
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  5 50  1  0
 50 51  1  6
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 49 48  1  0
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 46 29  1  0
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 25 22  1  0
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 29 30  1  0
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  9 57  1  0
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  6 56  1  6
  5 55  1  6
  1 52  1  0
  1 53  1  0
  1 54  1  0
 51111  1  0
 51112  1  0
 51113  1  0
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 30 85  1  0
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 36 91  1  0
 36 92  1  0
 37 93  1  1
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 39 95  1  6
 40 96  1  0
 41 97  1  1
 42 98  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
M  END


  Mrv1652304292203142D          

 51 57  0  0  1  0            999 V2000
   -3.2197   -2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5000   -1.6508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9682   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1561   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8758   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5318   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5318   -0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2803   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6242   -1.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9045   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9682   -0.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6195   -0.1236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3024   -0.5866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0730   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5794   -2.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2101   -2.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992   -3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -3.2669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8787   -2.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -3.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -4.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -4.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    1.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994    0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    0.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    0.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -2.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -0.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515   -3.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 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
 22 26  1  0  0  0  0
 26 27  1  6  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
 27 31  1  1  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  1  0  0  0
 25 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 24 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 23 45  1  1  0  0  0
 22 46  1  6  0  0  0
 46 47  1  0  0  0  0
 19 48  1  6  0  0  0
 11 48  1  6  0  0  0
  3 49  1  1  0  0  0
  2 50  1  6  0  0  0
  1 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0080196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]2(CO)[C@H]1[C@]1(C)CC[C@@H](O1)C(C)(C)O)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O12/c1-20(41)48-29-30(35(7)13-11-26(51-35)34(5,6)46)39(19-40)16-15-38-18-37(38)14-12-25(50-32-28(45)27(44)22(43)17-47-32)33(3,4)23(37)9-10-24(38)36(39,8)31(29)49-21(2)42/h22-32,40,43-46H,9-19H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,35+,36-,37-,38+,39+/m1/s1

> <INCHI_KEY>
AOEKSLVHJZEURZ-JLLNUDTQSA-N

> <FORMULA>
C39H62O12

> <MOLECULAR_WEIGHT>
722.913

> <EXACT_MASS>
722.424127436

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.77158815501168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11R,12S,13S,14R,15R,16S)-14-(acetyloxy)-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-13-yl acetate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.4505409293333322

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.35005498761814

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.242014500803354

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7680396549683115

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
181.85950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11R,12S,13S,14R,15R,16S)-14-(acetyloxy)-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-13-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      -6.010  -4.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.533  -3.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.541  -1.904   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.025  -2.175   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.501  -3.624   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.494  -4.801   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.032  -0.998   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.516  -1.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.993  -2.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.523  -2.988   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.516  -1.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.993  -0.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.523  -0.092   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.305   1.433   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.665   0.942   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.985   0.815   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.501   0.544   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.025  -0.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.032  -2.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.555  -3.531   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.071  -3.802   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.064  -2.624   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.541  -1.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.756  -0.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.031  -1.095   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.603  -2.574   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.548  -3.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.726  -4.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.145  -6.209   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.609  -6.098   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.240  -4.603   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.616  -7.275   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.624  -8.453   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.794  -8.268   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.439  -6.283   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.659  -2.723   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.479  -0.572   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.751   0.944   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.573   1.937   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.199   1.467   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.706   1.308   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.348   2.035   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.040   1.222   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.298   3.574   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.172   0.319   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.736  -4.010   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.871  -5.285   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.039  -3.259   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.064  -0.456   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.049  -2.810   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.003  -5.707   0.000  0.00  0.00           O+0
CONECT    1    2    6   51                                                  
CONECT    2    1    3   50                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19   48                                             
CONECT   12   11   13   16                                                  
CONECT   13   12    8   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   11   20   48                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26   46                                             
CONECT   23   22   18   24   45                                             
CONECT   24   23   25   41                                                  
CONECT   25   24   26   37                                                  
CONECT   26   25   22   27                                                  
CONECT   27   26   28   31   36                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   27                                                       
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   27                                                            
CONECT   37   25   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   24   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   23                                                            
CONECT   46   22   47                                                       
CONECT   47   46                                                            
CONECT   48   19   11                                                       
CONECT   49    3                                                            
CONECT   50    2                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,6S,8R,11R,12S,13S,14R,15R,16S)-13-(Acetyloxy)-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0,.0,.0,]octadecan-14-yl acetic acid	Generator

Chemical Formula

C₃₉H₆₂O₁₂

Average Mass

722.9130 Da

Monoisotopic Mass

722.42413 Da

IUPAC Name

(1S,3R,6S,8R,11R,12S,13S,14R,15R,16S)-14-(acetyloxy)-16-(hydroxymethyl)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12-trimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]2(CO)[C@H]1[C@]1(C)CC[C@@H](O1)C(C)(C)O)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

InChI Identifier

InChI=1S/C39H62O12/c1-20(41)48-29-30(35(7)13-11-26(51-35)34(5,6)46)39(19-40)16-15-38-18-37(38)14-12-25(50-32-28(45)27(44)22(43)17-47-32)33(3,4)23(37)9-10-24(38)36(39,8)31(29)49-21(2)42/h22-32,40,43-46H,9-19H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,35+,36-,37-,38+,39+/m1/s1

InChI Key

AOEKSLVHJZEURZ-JLLNUDTQSA-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
Beesia calthifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Steroid ester
18-hydroxysteroid
Hydroxysteroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.69	ALOGPS
logP	1.45	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	181.86 m³·mol⁻¹	ChemAxon
Polarizability	79.77 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

162927116

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Beesioside J (NP0080196)

MOL for NP0080196 ((+)-Beesioside J)

3D MOL for NP0080196 ((+)-Beesioside J)

3D SDF for NP0080196 ((+)-Beesioside J)

3D-SDF for NP0080196 ((+)-Beesioside J)

PDB for NP0080196 ((+)-Beesioside J)

3D PDB for NP0080196 ((+)-Beesioside J)

SMILES for NP0080196 ((+)-Beesioside J)

INCHI for NP0080196 ((+)-Beesioside J)

Structure for NP0080196 ((+)-Beesioside J)

3D Structure for NP0080196 ((+)-Beesioside J)