NP-MRD: Showing NP-Card for polysperlignan F (NP0036560)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 19:42:04 UTC

Updated at

2021-06-30 00:08:16 UTC

NP-MRD ID

NP0036560

Secondary Accession Numbers

None

Natural Product Identification

Common Name

polysperlignan F

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121423D          

 74 78  0  0  0  0            999 V2000
   -0.5541    5.1562    4.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    4.9843    3.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    4.0825    2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    3.3938    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    2.4897    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    2.2607    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.9224    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.6818    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.7668    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    3.8535    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    4.5025    2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    5.6954    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.3469   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.0632   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.8997   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.3381   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    1.0160   -3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    1.8798   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    3.2445   -2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    3.6905   -3.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    1.3468   -4.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.0502   -5.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4628   -1.0282   -4.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.6826    0.7456 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5958   -1.9918    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -2.4274    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -1.8538    3.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -3.6759    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -4.6398    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -4.7373   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -4.6613   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -4.7920   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -5.0092   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -5.0980   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -4.9629   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.8221    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4021   -1.4145    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.4695    1.7576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6115    0.2529    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    1.7410    0.8860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2718    5.8670    5.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    4.2154    4.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    5.5823    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    3.5382    2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    2.2344    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    0.8570    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.4773    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    6.2002    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    6.3785    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    5.4718    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -1.9749   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    3.0575   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    3.7598   -4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    4.6975   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.1061   -5.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.0303   -5.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.0749    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -3.7960    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -5.4780    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -4.4907   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -4.7182   -3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -5.1073   -3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -5.2694   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -5.0387    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -1.5759    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -2.3100   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.7003   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -1.7262    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    0.6438    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.6650    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    1.0846    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    0.1935    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    2.4274    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    1.5206   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0  0  0  0
 10  3  2  0  0  0  0
 29 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 17 16  1  0  0  0  0
 31 32  2  0  0  0  0
 26 25  1  0  0  0  0
  6 13  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  2  0  0  0  0
 16 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 24  1  0  0  0  0
 30 31  1  0  0  0  0
  5 40  1  0  0  0  0
 14 15  1  0  0  0  0
 24 36  1  0  0  0  0
 15 16  2  0  0  0  0
 40 38  1  0  0  0  0
 36 38  1  0  0  0  0
 24 25  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
 17 18  2  0  0  0  0
 38 39  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 26 27  2  0  0  0  0
 19 20  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
 26 28  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  2  0  0  0  0
 11 12  1  0  0  0  0
 33 34  2  0  0  0  0
  3  2  1  0  0  0  0
  7 10  1  0  0  0  0
  2  1  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 15 51  1  0  0  0  0
  4 44  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 24 57  1  1  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 36 65  1  1  0  0  0
 38 69  1  1  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
   -0.5541    5.1562    4.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    4.9843    3.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    4.0825    2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    3.3938    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    2.4897    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    2.2607    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.9224    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.6818    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.7668    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    3.8535    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    4.5025    2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    5.6954    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.3469   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.0632   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.8997   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.3381   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    1.0160   -3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    1.8798   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    3.2445   -2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    3.6905   -3.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    1.3468   -4.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.0502   -5.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.0282   -4.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.6826    0.7456 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5958   -1.9918    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -2.4274    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -1.8538    3.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -3.6759    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -4.6398    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -4.7373   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -4.6613   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -4.7920   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -5.0092   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -5.0980   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -4.9629   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.8221    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4021   -1.4145    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.4695    1.7576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6115    0.2529    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    1.7410    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    5.8670    5.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    4.2154    4.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    5.5823    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    3.5382    2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    2.2344    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    0.8570    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.4773    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    6.2002    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    6.3785    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    5.4718    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -1.9749   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    3.0575   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    3.7598   -4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    4.6975   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.1061   -5.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.0303   -5.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.0749    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -3.7960    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -5.4780    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -4.4907   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -4.7182   -3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -5.1073   -3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -5.2694   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -5.0387    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -1.5759    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -2.3100   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.7003   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -1.7262    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    0.6438    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.6650    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    1.0846    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    0.1935    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    2.4274    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    1.5206   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0
 10  3  2  0
 29 30  1  0
  3  4  1  0
  4  5  2  0
 17 16  1  0
 31 32  2  0
 26 25  1  0
  6 13  1  0
 34 35  1  0
 35 30  2  0
 16 23  1  0
 23 22  1  0
 22 21  1  0
 21 17  1  0
 13 14  2  0
 14 24  1  0
 30 31  1  0
  5 40  1  0
 14 15  1  0
 24 36  1  0
 15 16  2  0
 40 38  1  0
 36 38  1  0
 24 25  1  0
 32 33  1  0
 36 37  1  0
 17 18  2  0
 38 39  1  0
 18 13  1  0
 18 19  1  0
 26 27  2  0
 19 20  1  0
  7  8  1  0
  5  6  1  0
  8  9  1  0
 26 28  1  0
 10 11  1  0
  6  7  2  0
 11 12  1  0
 33 34  2  0
  3  2  1  0
  7 10  1  0
  2  1  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 28 58  1  0
 29 59  1  0
 15 51  1  0
  4 44  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  1
 40 73  1  0
 40 74  1  0
 36 65  1  1
 38 69  1  1
 37 66  1  0
 37 67  1  0
 37 68  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306202121423D          

 74 78  0  0  0  0            999 V2000
   -0.5541    5.1562    4.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    4.9843    3.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    4.0825    2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    3.3938    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    2.4897    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    2.2607    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.9224    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.6818    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.7668    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    3.8535    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    4.5025    2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    5.6954    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.3469   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.0632   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.8997   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.3381   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    1.0160   -3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    1.8798   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    3.2445   -2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    3.6905   -3.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    1.3468   -4.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.0502   -5.1293 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4628   -1.0282   -4.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.6826    0.7456 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5958   -1.9918    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -2.4274    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -1.8538    3.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -3.6759    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -4.6398    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -4.7373   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -4.6613   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -4.7920   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -5.0092   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -5.0980   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -4.9629   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.8221    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4021   -1.4145    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.4695    1.7576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6115    0.2529    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    1.7410    0.8860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2718    5.8670    5.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    4.2154    4.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    5.5823    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    3.5382    2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    2.2344    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    0.8570    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.4773    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    6.2002    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    6.3785    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    5.4718    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -1.9749   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    3.0575   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    3.7598   -4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    4.6975   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.1061   -5.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.0303   -5.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.0749    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -3.7960    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -5.4780    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -4.4907   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -4.7182   -3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -5.1073   -3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -5.2694   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -5.0387    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -1.5759    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -2.3100   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.7003   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -1.7262    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    0.6438    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.6650    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    1.0846    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    0.1935    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    2.4274    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    1.5206   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0  0  0  0
 10  3  2  0  0  0  0
 29 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 17 16  1  0  0  0  0
 31 32  2  0  0  0  0
 26 25  1  0  0  0  0
  6 13  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  2  0  0  0  0
 16 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 24  1  0  0  0  0
 30 31  1  0  0  0  0
  5 40  1  0  0  0  0
 14 15  1  0  0  0  0
 24 36  1  0  0  0  0
 15 16  2  0  0  0  0
 40 38  1  0  0  0  0
 36 38  1  0  0  0  0
 24 25  1  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
 17 18  2  0  0  0  0
 38 39  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 26 27  2  0  0  0  0
 19 20  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
 26 28  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  2  0  0  0  0
 11 12  1  0  0  0  0
 33 34  2  0  0  0  0
  3  2  1  0  0  0  0
  7 10  1  0  0  0  0
  2  1  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 15 51  1  0  0  0  0
  4 44  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 24 57  1  1  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 36 65  1  1  0  0  0
 38 69  1  1  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036560

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[C@@]1([H])C2=C(C(OC([H])([H])[H])=C3OC([H])([H])OC3=C2[H])C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H34O8/c1-18-14-21-15-23(34-3)29(35-4)31(36-5)26(21)27-22(16-24-30(32(27)37-6)39-17-38-24)28(19(18)2)40-25(33)13-12-20-10-8-7-9-11-20/h7-13,15-16,18-19,28H,14,17H2,1-6H3/b13-12-/t18-,19-,28-/m1/s1

> <INCHI_KEY>
QWIXWIQRZHRKNQ-WCTXSVLRSA-N

> <FORMULA>
C32H34O8

> <MOLECULAR_WEIGHT>
546.616

> <EXACT_MASS>
546.225368055

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
58.01669625896602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-11-yl (2Z)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
6.520345362666666

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.19743553120904

> <JCHEM_POLAR_SURFACE_AREA>
81.68

> <JCHEM_REFRACTIVITY>
150.39950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-11-yl (2Z)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
   -0.5541    5.1562    4.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    4.9843    3.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    4.0825    2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    3.3938    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    2.4897    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    2.2607    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.9224    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.6818    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.7668    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    3.8535    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    4.5025    2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    5.6954    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.3469   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.0632   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.8997   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.3381   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    1.0160   -3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    1.8798   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    3.2445   -2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    3.6905   -3.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    1.3468   -4.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.0502   -5.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.0282   -4.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.6826    0.7456 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5958   -1.9918    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -2.4274    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -1.8538    3.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -3.6759    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -4.6398    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -4.7373   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -4.6613   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -4.7920   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -5.0092   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -5.0980   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -4.9629   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.8221    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4021   -1.4145    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.4695    1.7576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6115    0.2529    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    1.7410    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    5.8670    5.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    4.2154    4.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    5.5823    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    3.5382    2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    2.2344    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    0.8570    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.4773    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    6.2002    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    6.3785    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    5.4718    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -1.9749   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    3.0575   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    3.7598   -4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    4.6975   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.1061   -5.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.0303   -5.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.0749    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -3.7960    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -5.4780    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -4.4907   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -4.7182   -3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -5.1073   -3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -5.2694   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -5.0387    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -1.5759    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -2.3100   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.7003   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -1.7262    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    0.6438    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.6650    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    1.0846    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    0.1935    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    2.4274    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    1.5206   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0
 10  3  2  0
 29 30  1  0
  3  4  1  0
  4  5  2  0
 17 16  1  0
 31 32  2  0
 26 25  1  0
  6 13  1  0
 34 35  1  0
 35 30  2  0
 16 23  1  0
 23 22  1  0
 22 21  1  0
 21 17  1  0
 13 14  2  0
 14 24  1  0
 30 31  1  0
  5 40  1  0
 14 15  1  0
 24 36  1  0
 15 16  2  0
 40 38  1  0
 36 38  1  0
 24 25  1  0
 32 33  1  0
 36 37  1  0
 17 18  2  0
 38 39  1  0
 18 13  1  0
 18 19  1  0
 26 27  2  0
 19 20  1  0
  7  8  1  0
  5  6  1  0
  8  9  1  0
 26 28  1  0
 10 11  1  0
  6  7  2  0
 11 12  1  0
 33 34  2  0
  3  2  1  0
  7 10  1  0
  2  1  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 28 58  1  0
 29 59  1  0
 15 51  1  0
  4 44  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  1
 40 73  1  0
 40 74  1  0
 36 65  1  1
 38 69  1  1
 37 66  1  0
 37 67  1  0
 37 68  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
  1 41  1  0
  1 42  1  0
  1 43  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      -0.554   5.156   4.434  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.567   4.984   3.579  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.447   4.082   2.554  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.722   3.394   2.224  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.764   2.490   1.137  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.394   2.261   0.365  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.584   2.922   0.741  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.741   2.682   0.031  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.572   1.767   0.747  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.597   3.853   1.791  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.767   4.503   2.113  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.877   5.695   1.337  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.377   1.347  -0.800  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.220  -0.063  -0.632  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.265  -0.900  -1.769  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.432  -0.338  -3.015  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.557   1.016  -3.189  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.541   1.880  -2.108  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.590   3.244  -2.248  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.685   3.691  -3.044  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.666   1.347  -4.507  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.606   0.050  -5.129  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.463  -1.028  -4.187  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.031  -0.683   0.746  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.596  -1.992   0.762  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.016  -2.427   1.969  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.854  -1.854   3.037  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.801  -3.676   1.889  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.810  -4.640   0.956  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.976  -4.737  -0.242  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.570  -4.661  -1.506  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.791  -4.792  -2.658  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.582  -5.009  -2.551  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.177  -5.098  -1.294  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.401  -4.963  -0.141  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.541  -0.822   1.129  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.402  -1.415   0.003  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.152   0.470   1.758  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.611   0.253   2.187  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.059   1.741   0.886  0.00  0.00           C+0
HETATM   41  H   UNK     0      -0.272   5.867   5.217  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.829   4.215   4.923  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.403   5.582   3.889  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.631   3.538   2.800  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.006   2.234   1.637  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.027   0.857   1.024  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.394   1.477   0.086  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.802   6.200   1.631  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.043   6.378   1.534  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.941   5.472   0.267  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.149  -1.975  -1.682  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.573   3.058  -2.934  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.386   3.760  -4.094  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.950   4.697  -2.708  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.526  -0.106  -5.704  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.245   0.030  -5.819  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.489  -0.075   1.495  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.452  -3.796   2.752  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.493  -5.478   1.085  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.639  -4.491  -1.604  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.255  -4.718  -3.638  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.188  -5.107  -3.448  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.247  -5.269  -1.210  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.879  -5.039   0.833  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.584  -1.576   1.929  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.937  -2.310  -0.416  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.570  -0.700  -0.808  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.382  -1.726   0.378  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.598   0.644   2.692  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.716  -0.665   2.774  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.953   1.085   2.813  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.284   0.194   1.325  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.882   2.427   1.130  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.200   1.521  -0.177  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3   10    4    2                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4   40    6                                                  
CONECT    6   13    5    7                                                  
CONECT    7    8    6   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   45   46   47                                             
CONECT   10    3   11    7                                                  
CONECT   11   10   12                                                       
CONECT   12   11   48   49   50                                             
CONECT   13    6   14   18                                                  
CONECT   14   13   24   15                                                  
CONECT   15   14   16   51                                                  
CONECT   16   17   23   15                                                  
CONECT   17   16   21   18                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   52   53   54                                             
CONECT   21   22   17                                                       
CONECT   22   23   21   55   56                                             
CONECT   23   16   22                                                       
CONECT   24   14   36   25   57                                             
CONECT   25   26   24                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   29   26   58                                                  
CONECT   29   28   30   59                                                  
CONECT   30   29   35   31                                                  
CONECT   31   32   30   60                                                  
CONECT   32   31   33   61                                                  
CONECT   33   32   34   62                                                  
CONECT   34   35   33   63                                                  
CONECT   35   34   30   64                                                  
CONECT   36   24   38   37   65                                             
CONECT   37   36   66   67   68                                             
CONECT   38   40   36   39   69                                             
CONECT   39   38   70   71   72                                             
CONECT   40    5   38   73   74                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   15                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   24                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   37                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   39                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   40                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
   -0.5541    5.1562    4.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    4.9843    3.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    4.0825    2.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    3.3938    2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    2.4897    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    2.2607    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.9224    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.6818    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718    1.7668    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    3.8535    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    4.5025    2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    5.6954    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.3469   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.0632   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.8997   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.3381   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    1.0160   -3.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    1.8798   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    3.2445   -2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845    3.6905   -3.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662    1.3468   -4.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.0502   -5.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.0282   -4.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -0.6826    0.7456 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5958   -1.9918    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -2.4274    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -1.8538    3.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -3.6759    1.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -4.6398    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -4.7373   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -4.6613   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -4.7920   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -5.0092   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -5.0980   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -4.9629   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.8221    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4021   -1.4145    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.4695    1.7576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6115    0.2529    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593    1.7410    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    5.8670    5.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    4.2154    4.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    5.5823    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    3.5382    2.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    2.2344    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    0.8570    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.4773    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    6.2002    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    6.3785    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    5.4718    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -1.9749   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    3.0575   -2.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    3.7598   -4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    4.6975   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.1061   -5.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    0.0303   -5.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.0749    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -3.7960    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -5.4780    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -4.4907   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -4.7182   -3.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -5.1073   -3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -5.2694   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -5.0387    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -1.5759    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -2.3100   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.7003   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -1.7262    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976    0.6438    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.6650    2.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    1.0846    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    0.1935    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821    2.4274    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    1.5206   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  2  0
 10  3  2  0
 29 30  1  0
  3  4  1  0
  4  5  2  0
 17 16  1  0
 31 32  2  0
 26 25  1  0
  6 13  1  0
 34 35  1  0
 35 30  2  0
 16 23  1  0
 23 22  1  0
 22 21  1  0
 21 17  1  0
 13 14  2  0
 14 24  1  0
 30 31  1  0
  5 40  1  0
 14 15  1  0
 24 36  1  0
 15 16  2  0
 40 38  1  0
 36 38  1  0
 24 25  1  0
 32 33  1  0
 36 37  1  0
 17 18  2  0
 38 39  1  0
 18 13  1  0
 18 19  1  0
 26 27  2  0
 19 20  1  0
  7  8  1  0
  5  6  1  0
  8  9  1  0
 26 28  1  0
 10 11  1  0
  6  7  2  0
 11 12  1  0
 33 34  2  0
  3  2  1  0
  7 10  1  0
  2  1  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 35 64  1  0
 28 58  1  0
 29 59  1  0
 15 51  1  0
  4 44  1  0
 22 55  1  0
 22 56  1  0
 24 57  1  1
 40 73  1  0
 40 74  1  0
 36 65  1  1
 38 69  1  1
 37 66  1  0
 37 67  1  0
 37 68  1  0
 39 70  1  0
 39 71  1  0
 39 72  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₄O₈

Average Mass

546.6160 Da

Monoisotopic Mass

546.22537 Da

IUPAC Name

(9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-11-yl (2Z)-3-phenylprop-2-enoate

Traditional Name

(9R,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-11-yl (2Z)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[C@@]1([H])C2=C(C(OC([H])([H])[H])=C3OC([H])([H])OC3=C2[H])C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H34O8/c1-18-14-21-15-23(34-3)29(35-4)31(36-5)26(21)27-22(16-24-30(32(27)37-6)39-17-38-24)28(19(18)2)40-25(33)13-12-20-10-8-7-9-11-20/h7-13,15-16,18-19,28H,14,17H2,1-6H3/b13-12-/t18-,19-,28-/m1/s1

InChI Key

QWIXWIQRZHRKNQ-WCTXSVLRSA-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
Cinnamic acid or derivatives
Cinnamic acid ester
Benzodioxole
Anisole
Styrene
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ether
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	5.84	ALOGPS
logP	6.52	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.4 m³·mol⁻¹	ChemAxon
Polarizability	58.02 Å³	ChemAxon
Number of Rings	5	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

28502429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57333573

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 F (NP0036560)

MOL for NP0036560 (polysperlignan F)

3D MOL for NP0036560 (polysperlignan F)

3D SDF for NP0036560 (polysperlignan F)

3D-SDF for NP0036560 (polysperlignan F)

PDB for NP0036560 (polysperlignan F)

3D PDB for NP0036560 (polysperlignan F)

SMILES for NP0036560 (polysperlignan F)

INCHI for NP0036560 (polysperlignan F)

Structure for NP0036560 (polysperlignan F)

3D Structure for NP0036560 (polysperlignan F)