NP-MRD: Showing NP-Card for ananonin N (NP0040569)

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Record Information

Version

2.0

Created at

2021-06-20 22:42:04 UTC

Updated at

2021-06-30 00:14:33 UTC

NP-MRD ID

NP0040569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ananonin N

Provided By

JEOL Database JEOL Logo

Description

Ananonin N 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. ananonin N is found in Kadsura ananosma and Kadsura coccinea. ananonin N was first documented in 2011 (Yang, J.-H., et al.). Based on a literature review very few articles have been published on Ananonin N.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100423D          

 78 81  0  0  0  0            999 V2000
    1.4053    3.0842    3.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    3.5226    2.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    2.6535    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.3865    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.5523    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.9993   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    2.2592   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    2.6892   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.5247   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    3.0920    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    4.3265    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    5.2900   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    0.1683   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.0405   -2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.7736   -3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -1.3244   -4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -2.0789   -5.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.1367   -4.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    0.1956   -5.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.5684   -5.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    0.5797   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    1.7179   -2.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    1.4006   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -1.5703   -1.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5102   -2.2649   -1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -2.2812   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -3.0009   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -1.7940   -0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -2.5461   -0.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0061   -3.6576   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -1.8443    1.1427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6997   -2.8829    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.8398    0.7654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8992   -0.7371    1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.6921    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -0.7489    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -0.5525    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -0.4258    2.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -0.2907    3.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -0.2824    5.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.4097    5.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.5448    4.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    2.8971    3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    3.8871    4.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    2.2001    4.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.0128    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    2.6882   -3.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    3.2637   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    1.5110   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    6.2662   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    5.0713   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    5.3542    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -2.7057   -3.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -1.6104   -5.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    2.1549   -4.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    1.9927   -5.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    1.6243   -6.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    1.4087   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    2.1858   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    0.4418   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -0.7182   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -4.0402   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.4977   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -2.9877   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -3.0822    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -3.2815   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -4.1313   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -4.4550    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.2847    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -3.4036    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -2.4038    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -3.6293    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -1.2006   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791   -0.4319    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -0.1927    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -0.1780    5.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.4055    6.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.6462    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 35 36  2  0  0  0  0
  4  5  2  0  0  0  0
 35 37  1  0  0  0  0
 18 16  2  0  0  0  0
  5  6  1  0  0  0  0
 13  6  1  0  0  0  0
 21 13  2  0  0  0  0
 21 22  1  0  0  0  0
 14 24  1  0  0  0  0
 22 23  1  0  0  0  0
 18 21  1  0  0  0  0
  7  8  1  0  0  0  0
  5 33  1  0  0  0  0
  3  2  1  0  0  0  0
 29 31  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 24 29  1  0  0  0  0
  2  1  1  0  0  0  0
 33 31  1  0  0  0  0
 25 26  1  0  0  0  0
  7 10  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 26 28  2  0  0  0  0
 16 17  1  0  0  0  0
 31 32  1  0  0  0  0
 18 19  1  0  0  0  0
 10  3  2  0  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
 37 38  2  0  0  0  0
 14 15  2  0  0  0  0
 38 39  1  0  0  0  0
 33 34  1  0  0  0  0
 39 40  2  0  0  0  0
  3  4  1  0  0  0  0
 40 41  1  0  0  0  0
 34 35  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 15 53  1  0  0  0  0
  4 46  1  0  0  0  0
 24 61  1  1  0  0  0
 33 73  1  6  0  0  0
 29 65  1  1  0  0  0
 31 69  1  1  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
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 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 41 77  1  0  0  0  0
 42 78  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.4053    3.0842    3.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    3.5226    2.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    2.6535    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.3865    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.5523    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.9993   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    2.2592   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    2.6892   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.5247   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    3.0920    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    4.3265    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    5.2900   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    0.1683   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.0405   -2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.7736   -3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -1.3244   -4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -2.0789   -5.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.1367   -4.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    0.1956   -5.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.5684   -5.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    0.5797   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    1.7179   -2.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    1.4006   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -1.5703   -1.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5102   -2.2649   -1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -2.2812   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -3.0009   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -1.7940   -0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -2.5461   -0.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0061   -3.6576   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6997   -2.8829    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.8398    0.7654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8992   -0.7371    1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.6921    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -0.7489    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -0.5525    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -0.4258    2.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -0.2907    3.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -0.2824    5.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.4097    5.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.5448    4.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    2.8971    3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    3.8871    4.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    2.2001    4.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9825    3.2637   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9412   -0.7182   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -4.0402   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.4977   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -2.9877   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -3.0822    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -3.2815   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -4.1313   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -4.4550    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.2847    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -3.4036    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -2.4038    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -3.6293    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -1.2006   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791   -0.4319    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -0.1927    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -0.1780    5.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.4055    6.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.6462    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 35 36  2  0
  4  5  2  0
 35 37  1  0
 18 16  2  0
  5  6  1  0
 13  6  1  0
 21 13  2  0
 21 22  1  0
 14 24  1  0
 22 23  1  0
 18 21  1  0
  7  8  1  0
  5 33  1  0
  3  2  1  0
 29 31  1  0
 10 11  1  0
  6  7  2  0
  8  9  1  0
 13 14  1  0
 11 12  1  0
 24 29  1  0
  2  1  1  0
 33 31  1  0
 25 26  1  0
  7 10  1  0
 26 27  1  0
 29 30  1  0
 26 28  2  0
 16 17  1  0
 31 32  1  0
 18 19  1  0
 10  3  2  0
 19 20  1  0
 24 25  1  0
 37 38  2  0
 14 15  2  0
 38 39  1  0
 33 34  1  0
 39 40  2  0
  3  4  1  0
 40 41  1  0
 34 35  1  0
 41 42  2  0
 42 37  1  0
 15 53  1  0
  4 46  1  0
 24 61  1  1
 33 73  1  6
 29 65  1  1
 31 69  1  1
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 17 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
M  END


  Mrv1652306212100423D          

 78 81  0  0  0  0            999 V2000
    1.4053    3.0842    3.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    3.5226    2.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    2.6535    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.3865    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.5523    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.9993   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    2.2592   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    2.6892   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.5247   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    3.0920    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    4.3265    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    5.2900   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    0.1683   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.0405   -2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.7736   -3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -1.3244   -4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -2.0789   -5.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.1367   -4.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    0.1956   -5.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.5684   -5.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    0.5797   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    1.7179   -2.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    1.4006   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -1.5703   -1.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5102   -2.2649   -1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -2.2812   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -3.0009   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -1.7940   -0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -2.5461   -0.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0061   -3.6576   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -1.8443    1.1427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6997   -2.8829    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.8398    0.7654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8992   -0.7371    1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.6921    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -0.7489    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -0.5525    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -0.4258    2.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -0.2907    3.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -0.2824    5.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.4097    5.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.5448    4.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    2.8971    3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    3.8871    4.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    2.2001    4.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.0128    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    2.6882   -3.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    3.2637   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    1.5110   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    6.2662   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    5.0713   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    5.3542    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -2.7057   -3.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -1.6104   -5.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    2.1549   -4.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    1.9927   -5.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    1.6243   -6.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    1.4087   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    2.1858   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    0.4418   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -0.7182   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -4.0402   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.4977   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -2.9877   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -3.0822    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -3.2815   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -4.1313   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -4.4550    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.2847    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -3.4036    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -2.4038    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -3.6293    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -1.2006   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791   -0.4319    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -0.1927    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -0.1780    5.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.4055    6.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.6462    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 35 36  2  0  0  0  0
  4  5  2  0  0  0  0
 35 37  1  0  0  0  0
 18 16  2  0  0  0  0
  5  6  1  0  0  0  0
 13  6  1  0  0  0  0
 21 13  2  0  0  0  0
 21 22  1  0  0  0  0
 14 24  1  0  0  0  0
 22 23  1  0  0  0  0
 18 21  1  0  0  0  0
  7  8  1  0  0  0  0
  5 33  1  0  0  0  0
  3  2  1  0  0  0  0
 29 31  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 24 29  1  0  0  0  0
  2  1  1  0  0  0  0
 33 31  1  0  0  0  0
 25 26  1  0  0  0  0
  7 10  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 26 28  2  0  0  0  0
 16 17  1  0  0  0  0
 31 32  1  0  0  0  0
 18 19  1  0  0  0  0
 10  3  2  0  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
 37 38  2  0  0  0  0
 14 15  2  0  0  0  0
 38 39  1  0  0  0  0
 33 34  1  0  0  0  0
 39 40  2  0  0  0  0
  3  4  1  0  0  0  0
 40 41  1  0  0  0  0
 34 35  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 15 53  1  0  0  0  0
  4 46  1  0  0  0  0
 24 61  1  1  0  0  0
 33 73  1  6  0  0  0
 29 65  1  1  0  0  0
 31 69  1  1  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 17 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 38 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 41 77  1  0  0  0  0
 42 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2C3=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C3[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O10/c1-16-17(2)27(42-32(35)19-12-10-9-11-13-19)21-15-23(36-4)29(38-6)31(40-8)25(21)24-20(26(16)41-18(3)33)14-22(34)28(37-5)30(24)39-7/h9-17,26-27,34H,1-8H3/t16-,17+,26-,27-/m1/s1

> <INCHI_KEY>
NMPZHFWAYKMXML-ACVUGXNCSA-N

> <FORMULA>
C32H36O10

> <MOLECULAR_WEIGHT>
580.63

> <EXACT_MASS>
580.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.11866995328009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9S,10R,11R)-11-(acetyloxy)-14-hydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaen-8-yl benzoate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.185552511666666

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.738539913331593

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2388740252797295

> <JCHEM_POLAR_SURFACE_AREA>
118.98000000000002

> <JCHEM_REFRACTIVITY>
153.92099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S,10R,11R)-11-(acetyloxy)-14-hydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaen-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.4053    3.0842    3.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    3.5226    2.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    2.6535    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.3865    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.5523    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.9993   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    2.2592   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    2.6892   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.5247   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    3.0920    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    4.3265    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    5.2900   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    0.1683   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.0405   -2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.7736   -3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -1.3244   -4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -2.0789   -5.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.1367   -4.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    0.1956   -5.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.5684   -5.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    0.5797   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    1.7179   -2.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    1.4006   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -1.5703   -1.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5102   -2.2649   -1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -2.2812   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -3.0009   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -1.7940   -0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -2.5461   -0.0718 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0061   -3.6576   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -1.8443    1.1427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6997   -2.8829    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.8398    0.7654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8992   -0.7371    1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.6921    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -0.7489    0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -0.5525    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -0.4258    2.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -0.2907    3.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720   -0.2824    5.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -0.4097    5.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.5448    4.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    2.8971    3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    3.8871    4.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    2.2001    4.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.0128    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    2.6882   -3.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825    3.2637   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    1.5110   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    6.2662   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    5.0713   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    5.3542    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -2.7057   -3.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -1.6104   -5.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    2.1549   -4.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    1.9927   -5.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    1.6243   -6.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    1.4087   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    2.1858   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838    0.4418   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -0.7182   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -4.0402   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.4977   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -2.9877   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -3.0822    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -3.2815   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -4.1313   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -4.4550    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.2847    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -3.4036    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -2.4038    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -3.6293    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -1.2006   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791   -0.4319    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -0.1927    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -0.1780    5.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.4055    6.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.6462    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 35 36  2  0
  4  5  2  0
 35 37  1  0
 18 16  2  0
  5  6  1  0
 13  6  1  0
 21 13  2  0
 21 22  1  0
 14 24  1  0
 22 23  1  0
 18 21  1  0
  7  8  1  0
  5 33  1  0
  3  2  1  0
 29 31  1  0
 10 11  1  0
  6  7  2  0
  8  9  1  0
 13 14  1  0
 11 12  1  0
 24 29  1  0
  2  1  1  0
 33 31  1  0
 25 26  1  0
  7 10  1  0
 26 27  1  0
 29 30  1  0
 26 28  2  0
 16 17  1  0
 31 32  1  0
 18 19  1  0
 10  3  2  0
 19 20  1  0
 24 25  1  0
 37 38  2  0
 14 15  2  0
 38 39  1  0
 33 34  1  0
 39 40  2  0
  3  4  1  0
 40 41  1  0
 34 35  1  0
 41 42  2  0
 42 37  1  0
 15 53  1  0
  4 46  1  0
 24 61  1  1
 33 73  1  6
 29 65  1  1
 31 69  1  1
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 17 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.405   3.084   3.864  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.704   3.523   2.546  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.455   2.654   1.517  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.885   1.387   1.656  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.633   0.552   0.538  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.993   0.999  -0.754  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.621   2.259  -0.877  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.020   2.689  -2.124  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.430   2.525  -2.278  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.805   3.092   0.237  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.393   4.327   0.084  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.398   5.290  -0.261  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.751   0.168  -1.954  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.466  -1.040  -2.161  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.229  -1.774  -3.342  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.320  -1.324  -4.290  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.133  -2.079  -5.416  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.382  -0.137  -4.114  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.243   0.196  -5.131  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.172   1.568  -5.517  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.202   0.580  -2.925  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.946   1.718  -2.708  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.152   1.401  -2.010  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.468  -1.570  -1.132  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.510  -2.265  -1.865  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.742  -2.281  -1.292  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.709  -3.001  -2.182  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.032  -1.794  -0.209  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.864  -2.546  -0.072  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.006  -3.658  -0.700  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.170  -1.844   1.143  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.700  -2.883   2.178  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.040  -0.840   0.765  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.899  -0.737   1.863  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.215  -0.692   1.548  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.693  -0.749   0.426  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.036  -0.553   2.781  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.425  -0.426   2.639  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.239  -0.291   3.765  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.672  -0.282   5.038  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.292  -0.410   5.189  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.473  -0.545   4.065  0.00  0.00           C+0
HETATM   43  H   UNK     0       0.333   2.897   3.984  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.682   3.887   4.554  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.994   2.200   4.130  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.622   1.013   2.641  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.670   2.688  -3.333  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.982   3.264  -1.690  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.752   1.511  -2.014  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.888   6.266  -0.327  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.949   5.071  -1.236  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.621   5.354   0.509  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.755  -2.706  -3.537  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.561  -1.610  -5.920  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.916   2.155  -4.971  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.169   1.993  -5.395  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.427   1.624  -6.580  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.969   1.409  -0.933  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.881   2.186  -2.232  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.584   0.442  -2.319  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.941  -0.718  -0.631  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.394  -4.040  -2.306  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.766  -2.498  -3.150  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.702  -2.988  -1.724  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.720  -3.082   0.365  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.044  -3.281  -1.059  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.529  -4.131  -1.537  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.801  -4.455   0.021  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.968  -1.285   1.655  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.205  -3.404   1.846  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.479  -2.404   3.138  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.479  -3.629   2.367  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.490  -1.201  -0.120  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.879  -0.432   1.650  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.316  -0.193   3.648  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.307  -0.178   5.915  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.853  -0.406   6.184  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.401  -0.646   4.208  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    2   10    4                                                  
CONECT    4    5    3   46                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5   13    7                                                  
CONECT    7    8    6   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   47   48   49                                             
CONECT   10   11    7    3                                                  
CONECT   11   10   12                                                       
CONECT   12   11   50   51   52                                             
CONECT   13    6   21   14                                                  
CONECT   14   24   13   15                                                  
CONECT   15   16   14   53                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   54                                                       
CONECT   18   16   21   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   55   56   57                                             
CONECT   21   13   22   18                                                  
CONECT   22   21   23                                                       
CONECT   23   22   58   59   60                                             
CONECT   24   14   29   25   61                                             
CONECT   25   26   24                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   62   63   64                                             
CONECT   28   26                                                            
CONECT   29   31   24   30   65                                             
CONECT   30   29   66   67   68                                             
CONECT   31   29   33   32   69                                             
CONECT   32   31   70   71   72                                             
CONECT   33    5   31   34   73                                             
CONECT   34   33   35                                                       
CONECT   35   36   37   34                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39   74                                                  
CONECT   39   38   40   75                                                  
CONECT   40   39   41   76                                                  
CONECT   41   40   42   77                                                  
CONECT   42   41   37   78                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   42                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
    1.4053    3.0842    3.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    3.5226    2.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    2.6535    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.3865    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    0.5523    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.9993   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    2.2592   -0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    2.6892   -2.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.5247   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    3.0920    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    4.3265    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    5.2900   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    0.1683   -1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.0405   -2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.7736   -3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -1.3244   -4.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327   -2.0789   -5.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -0.1367   -4.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    0.1956   -5.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    1.5684   -5.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    0.5797   -2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    1.7179   -2.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    1.4006   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -1.5703   -1.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5102   -2.2649   -1.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -2.2812   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -3.0009   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9943    2.2001    4.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9825    3.2637   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    1.5110   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    6.2662   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7548   -2.7057   -3.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -1.6104   -5.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    2.1549   -4.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    1.9927   -5.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    1.6243   -6.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    1.4087   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5838    0.4418   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412   -0.7182   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -4.0402   -2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.4977   -3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -2.9877   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -3.0822    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -3.2815   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -4.1313   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -4.4550    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -1.2847    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -3.4036    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -2.4038    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -3.6293    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -1.2006   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791   -0.4319    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3160   -0.1927    3.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -0.1780    5.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -0.4055    6.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.6462    4.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₆O₁₀

Average Mass

580.6300 Da

Monoisotopic Mass

580.23085 Da

IUPAC Name

(8R,9S,10R,11R)-11-(acetyloxy)-14-hydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaen-8-yl benzoate

Traditional Name

(8R,9S,10R,11R)-11-(acetyloxy)-14-hydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2,4,6,12,14-hexaen-8-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2C3=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C3[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2=C1[H]

InChI Identifier

InChI=1S/C32H36O10/c1-16-17(2)27(42-32(35)19-12-10-9-11-13-19)21-15-23(36-4)29(38-6)31(40-8)25(21)24-20(26(16)41-18(3)33)14-22(34)28(37-5)30(24)39-7/h9-17,26-27,34H,1-8H3/t16-,17+,26-,27-/m1/s1

InChI Key

NMPZHFWAYKMXML-ACVUGXNCSA-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 ananosma	JEOL database	Yang, J.-H., et al, Tetrahedron, 67, 4498 (2011)
Kadsura coccinea	LOTUS Database	35616633

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
Benzoate ester
Benzoic acid or derivatives
Anisole
Benzoyl
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	5.04	ALOGPS
logP	5.19	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.74	ChemAxon
pKa (Strongest Basic)	-4.2	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	10	ChemAxon
Refractivity	153.92 m³·mol⁻¹	ChemAxon
Polarizability	61.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53388921

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang, J.-H., et al. (2011). Yang, J.-H., et al, Tetrahedron, 67, 4498 (2011). Tetrahedron.

Showing NP-Card for ananonin N (NP0040569)

MOL for NP0040569 (ananonin N)

3D MOL for NP0040569 (ananonin N)

3D SDF for NP0040569 (ananonin N)

3D-SDF for NP0040569 (ananonin N)

PDB for NP0040569 (ananonin N)

3D PDB for NP0040569 (ananonin N)

SMILES for NP0040569 (ananonin N)

INCHI for NP0040569 (ananonin N)

Structure for NP0040569 (ananonin N)

3D Structure for NP0040569 (ananonin N)