NP-MRD: Showing NP-Card for polysperlignan D (NP0036558)

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Record Information

Version

2.0

Created at

2021-06-20 19:41:59 UTC

Updated at

2021-06-30 00:08:16 UTC

NP-MRD ID

NP0036558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

polysperlignan D

Provided By

JEOL Database JEOL Logo

Description

Polysperlignan D belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. polysperlignan D is found in Kadsura polysperma. polysperlignan D was first documented in 2012 (Dong, K., et al.). Based on a literature review very few articles have been published on Polysperlignan D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121423D          

 83 86  0  0  0  0            999 V2000
    2.4099    1.9243   -6.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.8415   -6.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.1884   -5.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.8995   -6.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.5554   -4.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.6979   -4.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -0.5820   -3.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -0.4183   -2.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0558   -1.5334   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -2.8217   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -3.8870   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -5.1507   -2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -5.4234   -3.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -3.6694   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -4.7106   -1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -4.6818   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.4189   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -2.2376    0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -2.7691    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.3208   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    0.0088   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    0.5642    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    1.8173    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    2.4856    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    1.9720   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    0.7382   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    0.2162   -1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997    0.2341   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    2.8254   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    3.9250    0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1662    3.7079    1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -0.1566    0.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2677    0.1784    2.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -0.7478    2.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -1.8148    2.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -0.2669    4.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.0107    4.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -1.0387    4.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.8062    6.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    0.2198   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3265    1.7385   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -0.5559   -1.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5072   -0.2390   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    2.0154   -5.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    1.7100   -6.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    2.8856   -6.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.5608   -7.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -0.7071   -6.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.9725   -7.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -1.8716   -6.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.5559   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -2.9641   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -6.4777   -3.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -4.8259   -4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -5.2683   -3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032   -4.7838   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765   -5.5345   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -3.7684   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -2.4335    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -3.8633    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -2.3994    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    2.2767    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677    1.1676   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1944   -0.5863   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511    0.0759   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    4.8281   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    4.0843    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -1.2377    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    0.9486    4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    1.2496    5.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    1.8526    4.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.9546    4.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    0.1415    6.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -1.6134    7.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.8112    6.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -0.1005    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    1.9777   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    2.1757   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.2441    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -1.6156   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -0.9422   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.7738   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -0.3337   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 32  1  0  0  0  0
 26 21  1  0  0  0  0
  9  8  1  0  0  0  0
  5  6  2  0  0  0  0
 32 40  1  0  0  0  0
  7  5  1  0  0  0  0
  8 42  1  0  0  0  0
 40 42  1  0  0  0  0
  9 20  2  0  0  0  0
 32 33  1  0  0  0  0
  3  4  1  0  0  0  0
 40 41  1  0  0  0  0
 20 17  1  0  0  0  0
 42 43  1  0  0  0  0
  8  7  1  0  0  0  0
 20 21  1  0  0  0  0
 26 27  1  0  0  0  0
 17 14  2  0  0  0  0
 27 28  1  0  0  0  0
  1  2  1  0  0  0  0
 17 18  1  0  0  0  0
 14 11  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  1  0  0  0  0
 11 10  2  0  0  0  0
 15 16  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 25 24  1  0  0  0  0
 12 13  1  0  0  0  0
 21 22  2  0  0  0  0
  3  5  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 33 34  1  0  0  0  0
 39 38  1  0  0  0  0
 38 36  2  0  0  0  0
 36 34  1  0  0  0  0
 34 35  2  0  0  0  0
 24 31  1  0  0  0  0
 36 37  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
 23 62  1  0  0  0  0
 10 52  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 32 68  1  1  0  0  0
  8 51  1  6  0  0  0
 40 76  1  1  0  0  0
 42 80  1  1  0  0  0
 41 77  1  0  0  0  0
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 28 63  1  0  0  0  0
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 19 59  1  0  0  0  0
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 16 56  1  0  0  0  0
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 13 53  1  0  0  0  0
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 39 73  1  0  0  0  0
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 39 75  1  0  0  0  0
 38 72  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    2.4099    1.9243   -6.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.8415   -6.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.1884   -5.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.8995   -6.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.5554   -4.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.6979   -4.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -0.5820   -3.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -0.4183   -2.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0558   -1.5334   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -2.8217   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -3.8870   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -5.1507   -2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -5.4234   -3.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -3.6694   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -4.7106   -1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -4.6818   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.4189   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -2.2376    0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -2.7691    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.3208   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    0.0088   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    0.5642    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    1.8173    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    2.4856    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    1.9720   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    0.7382   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    0.2162   -1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997    0.2341   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    2.8254   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    3.9250    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    3.7079    1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -0.1566    0.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2677    0.1784    2.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -0.7478    2.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -1.8148    2.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -0.2669    4.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.0107    4.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -1.0387    4.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.8062    6.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    0.2198   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3265    1.7385   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -0.5559   -1.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5072   -0.2390   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    2.0154   -5.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    1.7100   -6.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    2.8856   -6.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.5608   -7.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -0.7071   -6.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0652   -2.9641   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -6.4777   -3.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -4.8259   -4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -5.2683   -3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032   -4.7838   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765   -5.5345   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -3.7684   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -2.4335    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -3.8633    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -2.3994    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    2.2767    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677    1.1676   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1944   -0.5863   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511    0.0759   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    4.8281   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    4.0843    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -1.2377    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    0.9486    4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    1.2496    5.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    1.8526    4.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.9546    4.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    0.1415    6.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -1.6134    7.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.8112    6.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -0.1005    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    1.9777   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    2.1757   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.2441    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -1.6156   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -0.9422   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.7738   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -0.3337   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 29  1  0
 29 25  1  0
 25 26  2  0
 22 32  1  0
 26 21  1  0
  9  8  1  0
  5  6  2  0
 32 40  1  0
  7  5  1  0
  8 42  1  0
 40 42  1  0
  9 20  2  0
 32 33  1  0
  3  4  1  0
 40 41  1  0
 20 17  1  0
 42 43  1  0
  8  7  1  0
 20 21  1  0
 26 27  1  0
 17 14  2  0
 27 28  1  0
  1  2  1  0
 17 18  1  0
 14 11  1  0
 18 19  1  0
  2  3  2  0
 14 15  1  0
 11 10  2  0
 15 16  1  0
 10  9  1  0
 11 12  1  0
 25 24  1  0
 12 13  1  0
 21 22  2  0
  3  5  1  0
 22 23  1  0
 23 24  2  0
 33 34  1  0
 39 38  1  0
 38 36  2  0
 36 34  1  0
 34 35  2  0
 24 31  1  0
 36 37  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
 23 62  1  0
 10 52  1  0
 30 66  1  0
 30 67  1  0
 32 68  1  1
  8 51  1  6
 40 76  1  1
 42 80  1  1
 41 77  1  0
 41 78  1  0
 41 79  1  0
 43 81  1  0
 43 82  1  0
 43 83  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 16 56  1  0
 16 57  1  0
 16 58  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 39 73  1  0
 39 74  1  0
 39 75  1  0
 38 72  1  0
 37 69  1  0
 37 70  1  0
 37 71  1  0
M  END


  Mrv1652306202121423D          

 83 86  0  0  0  0            999 V2000
    2.4099    1.9243   -6.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.8415   -6.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.1884   -5.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.8995   -6.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.5554   -4.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.6979   -4.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -0.5820   -3.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -0.4183   -2.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0558   -1.5334   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -2.8217   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -3.8870   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -5.1507   -2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422   -5.4234   -3.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -3.6694   -1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -4.7106   -1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522   -4.6818   -1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.4189   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -2.2376    0.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -2.7691    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -1.3208   -1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    0.0088   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    0.5642    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    1.8173    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    2.4856    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000    1.9720   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    0.7382   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231    0.2162   -1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997    0.2341   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    2.8254   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880    3.9250    0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1662    3.7079    1.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -0.1566    0.7515 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2677    0.1784    2.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -0.7478    2.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -1.8148    2.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -0.2669    4.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    1.0107    4.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -1.0387    4.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.8062    6.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    0.2198   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3265    1.7385   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -0.5559   -1.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5072   -0.2390   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    2.0154   -5.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    1.7100   -6.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    2.8856   -6.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.5608   -7.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -0.7071   -6.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.9725   -7.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -1.8716   -6.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.5559   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -2.9641   -3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -6.4777   -3.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -4.8259   -4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -5.2683   -3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032   -4.7838   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765   -5.5345   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -3.7684   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -2.4335    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -3.8633    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -2.3994    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    2.2767    1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677    1.1676   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1944   -0.5863   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511    0.0759   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    4.8281   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    4.0843    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -1.2377    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    0.9486    4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    1.2496    5.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    1.8526    4.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.9546    4.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    0.1415    6.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -1.6134    7.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.8112    6.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -0.1005    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    1.9777   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    2.1757   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.2441    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -1.6156   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -0.9422   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.7738   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -0.3337   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 32  1  0  0  0  0
 26 21  1  0  0  0  0
  9  8  1  0  0  0  0
  5  6  2  0  0  0  0
 32 40  1  0  0  0  0
  7  5  1  0  0  0  0
  8 42  1  0  0  0  0
 40 42  1  0  0  0  0
  9 20  2  0  0  0  0
 32 33  1  0  0  0  0
  3  4  1  0  0  0  0
 40 41  1  0  0  0  0
 20 17  1  0  0  0  0
 42 43  1  0  0  0  0
  8  7  1  0  0  0  0
 20 21  1  0  0  0  0
 26 27  1  0  0  0  0
 17 14  2  0  0  0  0
 27 28  1  0  0  0  0
  1  2  1  0  0  0  0
 17 18  1  0  0  0  0
 14 11  1  0  0  0  0
 18 19  1  0  0  0  0
  2  3  2  0  0  0  0
 14 15  1  0  0  0  0
 11 10  2  0  0  0  0
 15 16  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 25 24  1  0  0  0  0
 12 13  1  0  0  0  0
 21 22  2  0  0  0  0
  3  5  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 33 34  1  0  0  0  0
 39 38  1  0  0  0  0
 38 36  2  0  0  0  0
 36 34  1  0  0  0  0
 34 35  2  0  0  0  0
 24 31  1  0  0  0  0
 36 37  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
 23 62  1  0  0  0  0
 10 52  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 32 68  1  1  0  0  0
  8 51  1  6  0  0  0
 40 76  1  1  0  0  0
 42 80  1  1  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
 43 81  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 38 72  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/C(=O)O[C@@]1([H])C2=C(C(OC([H])([H])[H])=C3OC([H])([H])OC3=C2[H])C2=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2OC([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O10/c1-11-16(3)32(34)42-26-18(5)19(6)27(43-33(35)17(4)12-2)21-14-23-29(41-15-40-23)31(39-10)25(21)24-20(26)13-22(36-7)28(37-8)30(24)38-9/h11-14,18-19,26-27H,15H2,1-10H3/b16-11-,17-12+/t18-,19+,26+,27+/m0/s1

> <INCHI_KEY>
HFXDDWNNHDACFM-KZFNYMMPSA-N

> <FORMULA>
C33H40O10

> <MOLECULAR_WEIGHT>
596.673

> <EXACT_MASS>
596.262147488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.55603488014934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9S,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2(7),3,5,13,18-hexaen-11-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
6.759471777

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.199202681539261

> <JCHEM_POLAR_SURFACE_AREA>
107.98000000000002

> <JCHEM_REFRACTIVITY>
159.92990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2(7),3,5,13,18-hexaen-11-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    2.4099    1.9243   -6.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.8415   -6.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.1884   -5.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.8995   -6.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.5554   -4.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.6979   -4.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -0.5820   -3.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -0.4183   -2.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0558   -1.5334   -2.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -2.8217   -2.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -3.8870   -2.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325   -5.1507   -2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5072   -0.2390   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    2.0154   -5.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5519    0.5608   -7.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5993   -6.4777   -3.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -4.8259   -4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -5.2683   -3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032   -4.7838   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765   -5.5345   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -3.7684   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -2.4335    2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -3.8633    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -2.3994    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2773    4.8281   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    4.0843    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -1.2377    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365    0.9486    4.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    1.2496    5.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    1.8526    4.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.9546    4.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    0.1415    6.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -1.6134    7.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.8112    6.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -0.1005    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    1.9777   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    2.1757   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.2441    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -1.6156   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -0.9422   -3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.7738   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -0.3337   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 71  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.410   1.924  -6.306  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.466   0.842  -6.727  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.569   0.188  -5.963  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.310  -0.900  -6.506  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.352   0.555  -4.538  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.303   1.698  -4.113  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.231  -0.582  -3.811  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.069  -0.418  -2.408  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.056  -1.533  -2.048  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.882  -2.822  -2.612  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.725  -3.887  -2.288  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.633  -5.151  -2.810  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.542  -5.423  -3.679  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.752  -3.669  -1.365  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.580  -4.711  -1.014  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.752  -4.682  -1.829  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.904  -2.419  -0.749  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.892  -2.238   0.196  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.474  -2.769   1.454  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.091  -1.321  -1.111  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.316   0.009  -0.501  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.373   0.564   0.418  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.648   1.817   1.008  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.802   2.486   0.663  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.700   1.972  -0.237  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.491   0.738  -0.828  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.323   0.216  -1.787  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.700   0.234  -1.419  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.740   2.825  -0.453  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.388   3.925   0.407  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.166   3.708   1.137  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.063  -0.157   0.752  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.268   0.178   2.123  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.973  -0.748   2.817  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.369  -1.815   2.373  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.211  -0.267   4.216  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.546   1.011   4.634  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.001  -1.039   4.990  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.413  -0.806   6.408  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.148   0.220  -0.163  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.327   1.738  -0.326  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.207  -0.556  -1.522  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.507  -0.239  -2.280  0.00  0.00           C+0
HETATM   44  H   UNK     0       2.514   2.015  -5.223  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.407   1.710  -6.705  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.082   2.886  -6.712  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.552   0.561  -7.776  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.359  -0.707  -6.256  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.242  -0.973  -7.597  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.025  -1.872  -6.091  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.544   0.556  -2.267  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.065  -2.964  -3.314  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.599  -6.478  -3.966  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.609  -4.826  -4.594  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.417  -5.268  -3.173  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.503  -4.784  -2.891  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.377  -5.535  -1.546  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.333  -3.768  -1.661  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.190  -2.434   2.210  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.483  -3.863   1.446  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.483  -2.399   1.742  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.961   2.277   1.713  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.168   1.168  -1.744  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.194  -0.586  -1.948  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.851   0.076  -0.345  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.277   4.828  -0.205  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.202   4.084   1.124  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.240  -1.238   0.716  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.537   0.949   4.476  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.693   1.250   5.690  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.936   1.853   4.053  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.417  -1.955   4.566  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.063   0.142   6.820  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.030  -1.613   7.040  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.506  -0.811   6.476  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.047  -0.101   0.384  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.304   1.978  -0.757  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.563   2.176  -0.976  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.289   2.244   0.645  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.312  -1.616  -1.243  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.659  -0.942  -3.106  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.507   0.774  -2.692  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.375  -0.334  -1.618  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47                                                  
CONECT    3    4    2    5                                                  
CONECT    4    3   48   49   50                                             
CONECT    5    6    7    3                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    9   42    7   51                                             
CONECT    9    8   20   10                                                  
CONECT   10   11    9   52                                                  
CONECT   11   14   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   53   54   55                                             
CONECT   14   17   11   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   56   57   58                                             
CONECT   17   20   14   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   59   60   61                                             
CONECT   20    9   17   21                                                  
CONECT   21   26   20   22                                                  
CONECT   22   32   21   23                                                  
CONECT   23   22   24   62                                                  
CONECT   24   25   23   31                                                  
CONECT   25   29   26   24                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   63   64   65                                             
CONECT   29   30   25                                                       
CONECT   30   31   29   66   67                                             
CONECT   31   30   24                                                       
CONECT   32   22   40   33   68                                             
CONECT   33   32   34                                                       
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   38   34   37                                                  
CONECT   37   36   69   70   71                                             
CONECT   38   39   36   72                                                  
CONECT   39   38   73   74   75                                             
CONECT   40   32   42   41   76                                             
CONECT   41   40   77   78   79                                             
CONECT   42    8   40   43   80                                             
CONECT   43   42   81   82   83                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   23                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   32                                                            
CONECT   69   37                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   43                                                            
CONECT   83   43                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₀

Average Mass

596.6730 Da

Monoisotopic Mass

596.26215 Da

IUPAC Name

(8R,9S,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2(7),3,5,13,18-hexaen-11-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/C(=O)O[C@@]1([H])C2=C(C(OC([H])([H])[H])=C3OC([H])([H])OC3=C2[H])C2=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2OC([H])([H])[H])[C@]([H])(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H40O10/c1-11-16(3)32(34)42-26-18(5)19(6)27(43-33(35)17(4)12-2)21-14-23-29(41-15-40-23)31(39-10)25(21)24-20(26)13-22(36-7)28(37-8)30(24)38-9/h11-14,18-19,26-27H,15H2,1-10H3/b16-11-,17-12+/t18-,19+,26+,27+/m0/s1

InChI Key

HFXDDWNNHDACFM-KZFNYMMPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura polysperma	JEOL database	Dong, K., et al, J. Nat. Prod. 75,249 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Benzodioxole
Anisole
Alkyl aryl ether
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.14	ALOGPS
logP	6.76	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	107.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.93 m³·mol⁻¹	ChemAxon
Polarizability	64.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28502427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57333571

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dong, K., et al. (2012). Dong, K., et al, J. Nat. Prod. 75,249 (2012). J. Nat. Prod..

Showing NP-Card for polysperlignan D (NP0036558)

MOL for NP0036558 (polysperlignan D)

3D MOL for NP0036558 (polysperlignan D)

3D SDF for NP0036558 (polysperlignan D)

3D-SDF for NP0036558 (polysperlignan D)

PDB for NP0036558 (polysperlignan D)

3D PDB for NP0036558 (polysperlignan D)

SMILES for NP0036558 (polysperlignan D)

INCHI for NP0036558 (polysperlignan D)

Structure for NP0036558 (polysperlignan D)

3D Structure for NP0036558 (polysperlignan D)