NP-MRD: Showing NP-Card for polysperlignan I (NP0036563)

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Record Information

Version

2.0

Created at

2021-06-20 19:42:12 UTC

Updated at

2021-06-30 00:08:17 UTC

NP-MRD ID

NP0036563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

polysperlignan I

Provided By

JEOL Database JEOL Logo

Description

Polysperlignan I 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) 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 I is found in Kadsura polysperma. polysperlignan I was first documented in 2012 (Dong, K., et al.). Based on a literature review very few articles have been published on Polysperlignan I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121423D          

 85 87  0  0  0  0            999 V2000
   -4.6382    1.6811   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    0.2452   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -0.7281   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -2.1536   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -0.5030   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.2702   -2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.5999   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.7902   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031    1.7748   -2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    2.4714   -3.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    2.0136   -4.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    2.0272   -3.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    2.9876   -3.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    4.2958   -3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    1.2365   -2.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    0.2331   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.0192   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -1.0258   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -2.3945   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -3.3686    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -3.0168    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -3.9060    2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -5.2816    2.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -1.6606    2.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -1.2983    3.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -1.0337    3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -0.6770    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    0.6598    1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    1.0013    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -2.8341   -1.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1026   -4.0446   -2.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -3.0825   -1.9621 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9071   -3.9511   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.7919   -2.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6522   -2.1411   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -0.6303   -1.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1471    0.2119   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.8790   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.7961    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    1.7512   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    1.1237   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    3.0176    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031    3.7607    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    2.0001   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    1.8588   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    2.3088   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -0.0179   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -2.5003    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310   -2.2785    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911   -2.8038   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    2.3578   -5.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    0.9227   -4.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    2.4441   -4.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    4.4234   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    5.0106   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    4.5297   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    1.4161   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -4.4148    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -5.4534    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -5.8347    3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -5.6655    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -0.7900    4.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -0.1748    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.9131    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.0477    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    0.3092    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.9986    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -2.1175   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -3.7690   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -3.6990   -2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -3.4021    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -4.3101   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -4.8446   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -1.4332   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -2.3579   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -3.0105   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -1.3120   -2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.0494   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.9666   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    0.1567   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.7497   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183    3.6035    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    4.7576    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    3.8821    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    3.2770    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0  0  0  0
 24 27  1  0  0  0  0
 36 34  1  0  0  0  0
 32 34  1  0  0  0  0
 27 18  2  0  0  0  0
 30 31  1  0  0  0  0
 38 39  2  0  0  0  0
 32 33  1  0  0  0  0
 37 38  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 16 17  1  0  0  0  0
 27 28  1  0  0  0  0
 40 41  1  0  0  0  0
 28 29  1  0  0  0  0
 17  8  2  0  0  0  0
  8  7  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 43 42  1  0  0  0  0
 12 13  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 42 40  2  0  0  0  0
  7  5  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 24 21  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
 18 19  1  0  0  0  0
  5  6  2  0  0  0  0
 40 38  1  0  0  0  0
  3  4  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 19 30  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 16 36  1  0  0  0  0
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 43 83  1  0  0  0  0
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 30 68  1  6  0  0  0
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M  END

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
   -4.6382    1.6811   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    0.2452   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -0.7281   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -2.1536   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -0.5030   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.2702   -2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.5999   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.7902   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031    1.7748   -2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    2.4714   -3.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    2.0136   -4.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    2.0272   -3.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    2.9876   -3.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    4.2958   -3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    1.2365   -2.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    0.2331   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.0192   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -1.0258   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -2.3945   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -3.3686    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -3.0168    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -3.9060    2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -5.2816    2.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -1.6606    2.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -1.2983    3.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -1.0337    3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -0.6770    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    0.6598    1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    1.0013    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -2.8341   -1.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1026   -4.0446   -2.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -3.0825   -1.9621 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9071   -3.9511   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.7919   -2.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6522   -2.1411   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -0.6303   -1.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1471    0.2119   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.8790   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.7961    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    1.7512   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    1.1237   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    3.0176    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031    3.7607    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    2.0001   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    1.8588   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    2.3088   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -0.0179   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -2.5003    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310   -2.2785    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911   -2.8038   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    2.3578   -5.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    0.9227   -4.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    2.4441   -4.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    4.4234   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    5.0106   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    4.5297   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    1.4161   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -4.4148    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -5.4534    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -5.8347    3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -5.6655    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -0.7900    4.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -0.1748    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.9131    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.0477    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    0.3092    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.9986    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -2.1175   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -3.7690   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -3.6990   -2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -3.4021    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -4.3101   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -4.8446   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -1.4332   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -2.3579   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -3.0105   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -1.3120   -2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.0494   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.9666   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    0.1567   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.7497   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183    3.6035    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    4.7576    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    3.8821    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    3.2770    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0
 24 27  1  0
 36 34  1  0
 32 34  1  0
 27 18  2  0
 30 31  1  0
 38 39  2  0
 32 33  1  0
 37 38  1  0
 34 35  1  0
 36 37  1  0
 16 17  1  0
 27 28  1  0
 40 41  1  0
 28 29  1  0
 17  8  2  0
  8  7  1  0
 17 18  1  0
  9 10  1  0
  8  9  1  0
 10 11  1  0
 43 42  1  0
 12 13  1  0
  9 12  2  0
 13 14  1  0
 42 40  2  0
  7  5  1  0
 12 15  1  0
 15 16  2  0
 24 21  2  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
 18 19  1  0
  5  6  2  0
 40 38  1  0
  3  4  1  0
 19 20  2  0
 21 22  1  0
 19 30  1  0
 22 23  1  0
 20 21  1  0
 24 25  1  0
 16 36  1  0
 25 26  1  0
 43 83  1  0
 43 84  1  0
 43 85  1  0
 42 82  1  0
 41 79  1  0
 41 80  1  0
 41 81  1  0
 20 58  1  0
 15 57  1  0
 30 68  1  6
 36 78  1  1
 32 70  1  6
 34 74  1  6
 31 69  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  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 59  1  0
 23 60  1  0
 23 61  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
M  END


  Mrv1652306202121423D          

 85 87  0  0  0  0            999 V2000
   -4.6382    1.6811   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    0.2452   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -0.7281   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -2.1536   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -0.5030   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.2702   -2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.5999   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.7902   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031    1.7748   -2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    2.4714   -3.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    2.0136   -4.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    2.0272   -3.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    2.9876   -3.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    4.2958   -3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    1.2365   -2.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    0.2331   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.0192   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -1.0258   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -2.3945   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -3.3686    0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898   -3.0168    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -3.9060    2.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -5.2816    2.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -1.6606    2.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788   -1.2983    3.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -1.0337    3.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -0.6770    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    0.6598    1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    1.0013    2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -2.8341   -1.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1026   -4.0446   -2.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -3.0825   -1.9621 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9071   -3.9511   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.7919   -2.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6522   -2.1411   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -0.6303   -1.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1471    0.2119   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.8790   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.7961    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    1.7512   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    1.1237   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    3.0176    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031    3.7607    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    2.0001   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    1.8588   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    2.3088   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796   -0.0179   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -2.5003    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310   -2.2785    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911   -2.8038   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    2.3578   -5.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    0.9227   -4.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    2.4441   -4.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    4.4234   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    5.0106   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    4.5297   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    1.4161   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -4.4148    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -5.4534    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -5.8347    3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -5.6655    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -0.7900    4.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -0.1748    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.9131    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.0477    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    0.3092    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.9986    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -2.1175   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -3.7690   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -3.6990   -2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -3.4021    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -4.3101   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -4.8446   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -1.4332   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -2.3579   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -3.0105   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -1.3120   -2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.0494   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.9666   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    0.1567   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.7497   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183    3.6035    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    4.7576    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    3.8821    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    3.2770    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0  0  0  0
 24 27  1  0  0  0  0
 36 34  1  0  0  0  0
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 27 18  2  0  0  0  0
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 16 17  1  0  0  0  0
 27 28  1  0  0  0  0
 40 41  1  0  0  0  0
 28 29  1  0  0  0  0
 17  8  2  0  0  0  0
  8  7  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 43 42  1  0  0  0  0
 12 13  1  0  0  0  0
  9 12  2  0  0  0  0
 13 14  1  0  0  0  0
 42 40  2  0  0  0  0
  7  5  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 24 21  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
 18 19  1  0  0  0  0
  5  6  2  0  0  0  0
 40 38  1  0  0  0  0
  3  4  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 19 30  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
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 16 36  1  0  0  0  0
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 43 83  1  0  0  0  0
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 43 85  1  0  0  0  0
 42 82  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 20 58  1  0  0  0  0
 15 57  1  0  0  0  0
 30 68  1  6  0  0  0
 36 78  1  1  0  0  0
 32 70  1  6  0  0  0
 34 74  1  6  0  0  0
 31 69  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 11 51  1  0  0  0  0
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 11 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  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 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2C2=C(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[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]

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O10/c1-12-16(3)32(35)42-27-19(6)18(5)26(34)20-14-22(37-7)28(39-9)30(41-11)24(20)25-21(27)15-23(38-8)29(40-10)31(25)43-33(36)17(4)13-2/h12-15,18-19,26-27,34H,1-11H3/b16-12-,17-13-/t18-,19+,26-,27-/m1/s1

> <INCHI_KEY>
MUCIZQPDVJGGHM-AVWVULEJSA-N

> <FORMULA>
C33H42O10

> <MOLECULAR_WEIGHT>
598.689

> <EXACT_MASS>
598.277797552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.50125626996686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9S,10R,11R)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaen-3-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
6.144702607666668

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.236520091812224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1327461118413336

> <JCHEM_POLAR_SURFACE_AREA>
118.98000000000002

> <JCHEM_REFRACTIVITY>
162.60710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S,10R,11R)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaen-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 87  0  0  0  0  0  0  0  0999 V2000
   -4.6382    1.6811   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909    0.2452   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -0.7281   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -2.1536   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -0.5030   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.2702   -2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    0.5999   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9713   -0.6303   -1.2226 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1471    0.2119   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7833    0.7961    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7626    1.1237   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    3.0176    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031    3.7607    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329    2.0001   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    1.8588   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1799   -2.5003    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310   -2.2785    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911   -2.8038   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    2.3578   -5.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9721    4.4234   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    5.0106   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    4.5297   -3.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    1.4161   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -4.4148    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -5.4534    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -5.8347    3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -5.6655    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -0.7900    4.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -0.1748    2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543   -1.9131    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.0477    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    0.3092    2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.9986    2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -2.1175   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -3.7690   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -3.6990   -2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -3.4021    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -4.3101   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -4.8446   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -1.4332   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -2.3579   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -3.0105   -3.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -1.3120   -2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -1.0494   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.9666   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048    0.1567   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    1.7497   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183    3.6035    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4109    4.7576    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    3.8821    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    3.2770    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 32  1  0
 24 27  1  0
 36 34  1  0
 32 34  1  0
 27 18  2  0
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 37 38  1  0
 34 35  1  0
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 17  8  2  0
  8  7  1  0
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 12 13  1  0
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 24 21  2  0
  1  2  1  0
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  3  5  1  0
 18 19  1  0
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 33 72  1  0
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  1 44  1  0
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 26 63  1  0
 26 64  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      -4.638   1.681  -1.002  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.691   0.245  -0.585  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.802  -0.728  -0.865  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.014  -2.154  -0.450  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.531  -0.503  -1.610  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.123  -1.270  -2.474  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.883   0.600  -1.089  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.584   0.790  -1.596  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.403   1.775  -2.573  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.496   2.471  -3.020  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.873   2.014  -4.321  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.883   2.027  -3.046  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.186   2.988  -3.975  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.828   4.296  -3.527  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.948   1.236  -2.612  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.777   0.233  -1.631  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.491   0.019  -1.091  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.244  -1.026  -0.078  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.340  -2.394  -0.417  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.018  -3.369   0.557  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.390  -3.017   1.846  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.740  -3.906   2.828  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.479  -5.282   2.584  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.479  -1.661   2.174  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.879  -1.298   3.439  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.281  -1.034   3.441  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.124  -0.677   1.239  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.182   0.660   1.563  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.811   1.001   2.532  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.794  -2.834  -1.805  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.103  -4.045  -2.145  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.322  -3.083  -1.962  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.907  -3.951  -0.836  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.166  -1.792  -2.247  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.652  -2.141  -2.445  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.971  -0.630  -1.223  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.147   0.212  -1.224  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.405   0.879  -0.073  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.783   0.796   0.973  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.591   1.751  -0.282  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.763   1.124  -0.975  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.612   3.018   0.177  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.503   3.761   0.856  0.00  0.00           C+0
HETATM   44  H   UNK     0      -5.633   2.000  -1.331  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.958   1.859  -1.837  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.341   2.309  -0.157  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.580  -0.018  -0.013  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.180  -2.500   0.168  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.931  -2.279   0.136  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.091  -2.804  -1.327  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.166   2.358  -5.082  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.968   0.923  -4.356  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.852   2.444  -4.553  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.972   4.423  -2.447  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.480   5.011  -4.037  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.203   4.530  -3.807  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.932   1.416  -3.043  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.088  -4.415   0.271  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.580  -5.453   2.364  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.723  -5.835   3.496  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.118  -5.665   1.782  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.574  -0.790   4.466  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.527  -0.175   2.807  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.854  -1.913   3.126  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.353   1.048   3.525  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.661   0.309   2.546  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.188   1.999   2.287  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.477  -2.118  -2.570  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.817  -3.769  -2.324  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.426  -3.699  -2.869  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.983  -3.402   0.108  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.909  -4.310  -1.091  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.296  -4.845  -0.671  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.832  -1.433  -3.232  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.147  -2.358  -1.493  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.767  -3.010  -3.102  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.187  -1.312  -2.921  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.855  -1.049  -0.218  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.546   0.967  -2.037  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.005   0.157  -0.522  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.659   1.750  -0.909  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.518   3.603   0.035  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.411   4.758   0.412  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.730   3.882   1.919  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.529   3.277   0.756  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3   48   49   50                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   17    7    9                                                  
CONECT    9   10    8   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   51   52   53                                             
CONECT   12   13    9   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   54   55   56                                             
CONECT   15   12   16   57                                                  
CONECT   16   17   15   36                                                  
CONECT   17   16    8   18                                                  
CONECT   18   27   17   19                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   58                                                  
CONECT   21   24   22   20                                                  
CONECT   22   21   23                                                       
CONECT   23   22   59   60   61                                             
CONECT   24   27   21   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   62   63   64                                             
CONECT   27   24   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   65   66   67                                             
CONECT   30   32   31   19   68                                             
CONECT   31   30   69                                                       
CONECT   32   30   34   33   70                                             
CONECT   33   32   71   72   73                                             
CONECT   34   36   32   35   74                                             
CONECT   35   34   75   76   77                                             
CONECT   36   34   37   16   78                                             
CONECT   37   38   36                                                       
CONECT   38   39   37   40                                                  
CONECT   39   38                                                            
CONECT   40   41   42   38                                                  
CONECT   41   40   79   80   81                                             
CONECT   42   43   40   82                                                  
CONECT   43   42   83   84   85                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   20                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  174    0
END

RDKit          3D

85 87  0  0  0  0  0  0  0  0999 V2000
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   -4.6909    0.2452   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0143   -2.1536   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -0.5030   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1861    2.9876   -3.9748 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₂O₁₀

Average Mass

598.6890 Da

Monoisotopic Mass

598.27780 Da

IUPAC Name

(8R,9S,10R,11R)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaen-3-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(8R,9S,10R,11R)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaen-3-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2C2=C(OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[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]

InChI Identifier

InChI=1S/C33H42O10/c1-12-16(3)32(35)42-27-19(6)18(5)26(34)20-14-22(37-7)28(39-9)30(41-11)24(20)25-21(27)15-23(38-8)29(40-10)31(25)43-33(36)17(4)13-2/h12-15,18-19,26-27,34H,1-11H3/b16-12-,17-13-/t18-,19+,26-,27-/m1/s1

InChI Key

MUCIZQPDVJGGHM-AVWVULEJSA-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) 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
Phenol ester
Anisole
Phenol ether
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Ether
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.16	ALOGPS
logP	6.14	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	118.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	162.61 m³·mol⁻¹	ChemAxon
Polarizability	63.5 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

Not Available

Chemspider ID

28502430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57333722

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 I (NP0036563)

MOL for NP0036563 (polysperlignan I)

3D MOL for NP0036563 (polysperlignan I)

3D SDF for NP0036563 (polysperlignan I)

3D-SDF for NP0036563 (polysperlignan I)

PDB for NP0036563 (polysperlignan I)

3D PDB for NP0036563 (polysperlignan I)

SMILES for NP0036563 (polysperlignan I)

INCHI for NP0036563 (polysperlignan I)

Structure for NP0036563 (polysperlignan I)

3D Structure for NP0036563 (polysperlignan I)