NP-MRD: Showing NP-Card for juncin P (NP0027574)

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Record Information

Version

2.0

Created at

2021-06-19 19:41:51 UTC

Updated at

2021-06-29 23:53:46 UTC

NP-MRD ID

NP0027574

Secondary Accession Numbers

None

Natural Product Identification

Common Name

juncin P

Provided By

JEOL Database JEOL Logo

Description

juncin P is found in Junceella juncea. juncin P was first documented in 2004 (Qi, S.-H., et al.). Based on a literature review very few articles have been published on (1'R,2R,2'S,3'S,5'R,7'S,8'R,9'S,11'R,13'S,14'R,17'R)-5',7',9'-tris(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]Octadecane]-2'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121413D          

 77 81  0  0  0  0            999 V2000
   -1.0406   -4.9033   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -3.8680    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -4.0304    1.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8951   -4.7978    2.7687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -2.7052    2.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1713   -2.7937    3.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -2.0505    4.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -2.0736    5.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -1.1865    3.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0499   -1.4485    3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -1.4476    1.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0285   -1.7516    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -2.4341   -0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6879   -2.1754   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -1.9007   -1.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0650   -0.4554   -0.9365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7959   -0.1478   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.4667   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.0888   -3.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -0.9988   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    0.8107   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0353    0.9176   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    2.0660   -0.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2469    1.8603    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    2.2438   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    1.9624    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    2.7574   -1.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    3.4411   -0.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9260    3.4963    0.9457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9050    3.3113    1.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    4.4167    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    4.1064    3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    5.5149    1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    2.4012    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5554    2.8171    0.8965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    2.5863    2.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    0.9350    0.8633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6729   -0.1055    1.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6998   -0.2394    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.4665    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -0.5667   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.5906    1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.7707   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -5.9251   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -4.7631    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -2.6102    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -0.1563    3.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -2.4678    3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -0.7607    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.2977    4.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.6614   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -2.5388   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -1.9542   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.5108   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.7511   -4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    0.9529   -3.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -0.1891   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.0216   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.7692   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.0478   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    2.1197   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    0.9827    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    2.7438    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028    1.9409    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    3.6925   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    4.1952   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    4.4700    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    4.0572    4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    3.1593    3.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    4.8928    3.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.8447    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    2.1238    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.8532    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.3292    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -1.4550   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    0.3342   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -0.6502    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 73  1  1  0  0  0
 34 35  1  0  0  0  0
  9 10  1  0  0  0  0
 34 36  1  1  0  0  0
 29 30  1  0  0  0  0
 35 36  1  0  0  0  0
 23 24  1  0  0  0  0
 21 16  1  0  0  0  0
  3  4  1  0  0  0  0
 37 34  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 16 17  1  0  0  0  0
 23 28  1  0  0  0  0
 13 14  1  6  0  0  0
 28 29  1  0  0  0  0
  2  1  2  3  0  0  0
 29 34  1  0  0  0  0
  7  8  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
  5  3  1  0  0  0  0
 18 20  2  0  0  0  0
  5 11  1  0  0  0  0
 18 19  1  0  0  0  0
 38 11  1  0  0  0  0
 39 40  1  0  0  0  0
 15 16  1  0  0  0  0
 40 42  2  0  0  0  0
 15 13  1  0  0  0  0
 40 41  1  0  0  0  0
 13  2  1  0  0  0  0
 30 31  1  0  0  0  0
 37 21  1  0  0  0  0
 31 32  1  0  0  0  0
 11  9  1  0  0  0  0
 31 33  2  0  0  0  0
  9  7  1  0  0  0  0
 24 25  1  0  0  0  0
  7  6  1  0  0  0  0
 25 26  1  0  0  0  0
  5  6  1  0  0  0  0
 25 27  2  0  0  0  0
 13 12  1  0  0  0  0
 11 12  1  6  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 16 54  1  1  0  0  0
 38 74  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 23 61  1  6  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  1  0  0  0
  3 45  1  6  0  0  0
  5 46  1  6  0  0  0
  9 47  1  1  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 14 51  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.0406   -4.9033   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -3.8680    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -4.0304    1.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8951   -4.7978    2.7687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -2.7052    2.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1713   -2.7937    3.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -2.0505    4.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -2.0736    5.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -1.1865    3.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0499   -1.4485    3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -1.4476    1.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0285   -1.7516    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -2.4341   -0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6879   -2.1754   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -1.9007   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.4554   -0.9365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7959   -0.1478   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.4667   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.0888   -3.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -0.9988   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    0.8107   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0353    0.9176   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    2.0660   -0.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2469    1.8603    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    2.2438   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    1.9624    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    2.7574   -1.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    3.4411   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    3.4963    0.9457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9050    3.3113    1.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    4.4167    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    4.1064    3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    5.5149    1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    2.4012    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5554    2.8171    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    2.5863    2.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    0.9350    0.8633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6729   -0.1055    1.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6998   -0.2394    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.4665    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -0.5667   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.5906    1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.7707   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -5.9251   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -4.7631    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -2.6102    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -0.1563    3.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -2.4678    3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -0.7607    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.2977    4.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.6614   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -2.5388   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -1.9542   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.5108   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.7511   -4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    0.9529   -3.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -0.1891   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.0216   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.7692   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.0478   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    2.1197   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    0.9827    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    2.7438    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028    1.9409    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    3.6925   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    4.1952   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    4.4700    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    4.0572    4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    3.1593    3.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    4.8928    3.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.8447    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    2.1238    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.8532    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.3292    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -1.4550   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    0.3342   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -0.6502    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 73  1  1
 34 35  1  0
  9 10  1  0
 34 36  1  1
 29 30  1  0
 35 36  1  0
 23 24  1  0
 21 16  1  0
  3  4  1  0
 37 34  1  0
 21 22  1  6
 21 23  1  0
 16 17  1  0
 23 28  1  0
 13 14  1  6
 28 29  1  0
  2  1  2  3
 29 34  1  0
  7  8  2  0
 37 38  1  0
 38 39  1  0
  2  3  1  0
 17 18  1  0
  5  3  1  0
 18 20  2  0
  5 11  1  0
 18 19  1  0
 38 11  1  0
 39 40  1  0
 15 16  1  0
 40 42  2  0
 15 13  1  0
 40 41  1  0
 13  2  1  0
 30 31  1  0
 37 21  1  0
 31 32  1  0
 11  9  1  0
 31 33  2  0
  9  7  1  0
 24 25  1  0
  7  6  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 13 12  1  0
 11 12  1  6
 35 71  1  0
 35 72  1  0
 16 54  1  1
 38 74  1  1
 15 52  1  0
 15 53  1  0
 23 61  1  6
 28 65  1  0
 28 66  1  0
 29 67  1  1
  3 45  1  6
  5 46  1  6
  9 47  1  1
 10 48  1  0
 10 49  1  0
 10 50  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 14 51  1  0
  1 43  1  0
  1 44  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 41 75  1  0
 41 76  1  0
 41 77  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
M  END


  Mrv1652306192121413D          

 77 81  0  0  0  0            999 V2000
   -1.0406   -4.9033   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -3.8680    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -4.0304    1.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8951   -4.7978    2.7687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -2.7052    2.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1713   -2.7937    3.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -2.0505    4.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -2.0736    5.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -1.1865    3.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0499   -1.4485    3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -1.4476    1.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0285   -1.7516    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -2.4341   -0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6879   -2.1754   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -1.9007   -1.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0650   -0.4554   -0.9365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7959   -0.1478   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.4667   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.0888   -3.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -0.9988   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    0.8107   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0353    0.9176   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    2.0660   -0.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2469    1.8603    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    2.2438   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    1.9624    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    2.7574   -1.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    3.4411   -0.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9260    3.4963    0.9457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9050    3.3113    1.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    4.4167    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    4.1064    3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    5.5149    1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    2.4012    1.0620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5554    2.8171    0.8965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9784    2.5863    2.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    0.9350    0.8633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6729   -0.1055    1.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6998   -0.2394    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.4665    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -0.5667   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.5906    1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.7707   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -5.9251   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -4.7631    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -2.6102    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -0.1563    3.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -2.4678    3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -0.7607    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.2977    4.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.6614   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -2.5388   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -1.9542   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.5108   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.7511   -4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    0.9529   -3.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -0.1891   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.0216   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.7692   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.0478   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    2.1197   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    0.9827    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    2.7438    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028    1.9409    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    3.6925   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    4.1952   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    4.4700    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    4.0572    4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    3.1593    3.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    4.8928    3.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.8447    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    2.1238    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.8532    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.3292    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -1.4550   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    0.3342   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -0.6502    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 73  1  1  0  0  0
 34 35  1  0  0  0  0
  9 10  1  0  0  0  0
 34 36  1  1  0  0  0
 29 30  1  0  0  0  0
 35 36  1  0  0  0  0
 23 24  1  0  0  0  0
 21 16  1  0  0  0  0
  3  4  1  0  0  0  0
 37 34  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 16 17  1  0  0  0  0
 23 28  1  0  0  0  0
 13 14  1  6  0  0  0
 28 29  1  0  0  0  0
  2  1  2  3  0  0  0
 29 34  1  0  0  0  0
  7  8  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
  5  3  1  0  0  0  0
 18 20  2  0  0  0  0
  5 11  1  0  0  0  0
 18 19  1  0  0  0  0
 38 11  1  0  0  0  0
 39 40  1  0  0  0  0
 15 16  1  0  0  0  0
 40 42  2  0  0  0  0
 15 13  1  0  0  0  0
 40 41  1  0  0  0  0
 13  2  1  0  0  0  0
 30 31  1  0  0  0  0
 37 21  1  0  0  0  0
 31 32  1  0  0  0  0
 11  9  1  0  0  0  0
 31 33  2  0  0  0  0
  9  7  1  0  0  0  0
 24 25  1  0  0  0  0
  7  6  1  0  0  0  0
 25 26  1  0  0  0  0
  5  6  1  0  0  0  0
 25 27  2  0  0  0  0
 13 12  1  0  0  0  0
 11 12  1  6  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 16 54  1  1  0  0  0
 38 74  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 23 61  1  6  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  1  0  0  0
  3 45  1  6  0  0  0
  5 46  1  6  0  0  0
  9 47  1  1  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 14 51  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 41 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12O[C@]3([C@]([H])(C(=O)O[C@@]3([H])[C@@]([H])(Cl)C1=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@]3(OC3([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H35ClO13/c1-11-20(29)22-28(12(2)24(34)41-22)23(40-16(6)33)21-25(7,19(39-15(5)32)9-27(11,35)42-28)17(37-13(3)30)8-18(38-14(4)31)26(21)10-36-26/h12,17-23,35H,1,8-10H2,2-7H3/t12-,17-,18+,19-,20-,21+,22-,23-,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
PCTFQDOJTVVEJX-KPNVMICBSA-N

> <FORMULA>
C28H35ClO13

> <MOLECULAR_WEIGHT>
615.03

> <EXACT_MASS>
614.1766189

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.01298837964856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,3'S,5'R,7'S,8'R,9'S,11'R,13'S,14'R,17'R)-2',5',7'-tris(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-9'-yl acetate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
0.5919507426666671

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.37078724937592

> <JCHEM_PKA_STRONGEST_BASIC>
-4.019062783702895

> <JCHEM_POLAR_SURFACE_AREA>
173.49

> <JCHEM_REFRACTIVITY>
135.851

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,3'S,5'R,7'S,8'R,9'S,11'R,13'S,14'R,17'R)-2',5',7'-tris(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-9'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.0406   -4.9033   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -3.8680    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -4.0304    1.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8951   -4.7978    2.7687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -2.7052    2.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1713   -2.7937    3.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -2.0505    4.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -2.0736    5.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -1.1865    3.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0499   -1.4485    3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -1.4476    1.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0285   -1.7516    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -2.4341   -0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6879   -2.1754   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -1.9007   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.4554   -0.9365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7959   -0.1478   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.4667   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.0888   -3.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -0.9988   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    0.8107   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0353    0.9176   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    2.0660   -0.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2469    1.8603    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    2.2438   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    1.9624    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    2.7574   -1.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105    3.4411   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    3.4963    0.9457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9050    3.3113    1.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    4.4167    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    4.1064    3.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    5.5149    1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5554    2.8171    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    2.5863    2.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    0.9350    0.8633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6729   -0.1055    1.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6998   -0.2394    0.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724   -0.4665    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -0.5667   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.5906    1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -4.7707   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9424   -5.9251   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -4.7631    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -2.6102    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -0.1563    3.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -2.4678    3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -0.7607    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.2977    4.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880   -2.6614   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505   -2.5388   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -1.9542   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -0.5108   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -0.7511   -4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    0.9529   -3.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -0.1891   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.0216   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337    1.7692   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    1.0478   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    2.1197   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    0.9827    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389    2.7438    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5028    1.9409    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    3.6925   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    4.1952   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385    4.4700    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    4.0572    4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    3.1593    3.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    4.8928    3.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.8447    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    2.1238    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.8532    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.3292    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -1.4550   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    0.3342   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -0.6502    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 73  1  1
 34 35  1  0
  9 10  1  0
 34 36  1  1
 29 30  1  0
 35 36  1  0
 23 24  1  0
 21 16  1  0
  3  4  1  0
 37 34  1  0
 21 22  1  6
 21 23  1  0
 16 17  1  0
 23 28  1  0
 13 14  1  6
 28 29  1  0
  2  1  2  3
 29 34  1  0
  7  8  2  0
 37 38  1  0
 38 39  1  0
  2  3  1  0
 17 18  1  0
  5  3  1  0
 18 20  2  0
  5 11  1  0
 18 19  1  0
 38 11  1  0
 39 40  1  0
 15 16  1  0
 40 42  2  0
 15 13  1  0
 40 41  1  0
 13  2  1  0
 30 31  1  0
 37 21  1  0
 31 32  1  0
 11  9  1  0
 31 33  2  0
  9  7  1  0
 24 25  1  0
  7  6  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 13 12  1  0
 11 12  1  6
 35 71  1  0
 35 72  1  0
 16 54  1  1
 38 74  1  1
 15 52  1  0
 15 53  1  0
 23 61  1  6
 28 65  1  0
 28 66  1  0
 29 67  1  1
  3 45  1  6
  5 46  1  6
  9 47  1  1
 10 48  1  0
 10 49  1  0
 10 50  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 14 51  1  0
  1 43  1  0
  1 44  1  0
 19 55  1  0
 19 56  1  0
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 41 75  1  0
 41 76  1  0
 41 77  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.041  -4.903  -0.449  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.543  -3.868   0.253  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.215  -4.030   1.575  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -0.895  -4.798   2.769  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       0.877  -2.705   2.117  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.171  -2.794   3.511  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.284  -2.050   4.224  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.211  -2.074   5.443  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.562  -1.187   3.328  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.050  -1.448   3.522  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.014  -1.448   1.918  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.028  -1.752   1.017  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.621  -2.434  -0.157  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.688  -2.175  -0.630  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.558  -1.901  -1.214  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.065  -0.455  -0.937  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.796  -0.148  -2.176  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.119  -0.467  -2.230  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.684  -0.089  -3.564  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.756  -0.999  -1.333  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.101   0.811  -0.624  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.035   0.918  -1.736  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.092   2.066  -0.786  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.247   1.860   0.068  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.459   2.244  -0.420  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.534   1.962   0.584  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.652   2.757  -1.513  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.510   3.441  -0.457  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.926   3.496   0.946  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.905   3.311   1.979  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.613   4.417   2.329  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.507   4.106   3.490  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.525   5.515   1.800  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.101   2.401   1.062  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.555   2.817   0.897  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.978   2.586   2.187  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.418   0.935   0.863  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.673  -0.106   1.407  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.700  -0.239   0.406  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.972  -0.467   0.829  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.894  -0.567  -0.347  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.318  -0.591   1.994  0.00  0.00           O+0
HETATM   43  H   UNK     0      -1.572  -4.771  -1.386  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.942  -5.925  -0.089  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.020  -4.763   1.440  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.835  -2.610   1.603  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.364  -0.156   3.650  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.336  -2.468   3.257  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.647  -0.761   2.914  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.335  -1.298   4.569  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.788  -2.661  -1.468  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.450  -2.539  -1.264  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.116  -1.954  -2.218  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.784  -0.511  -0.108  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.282  -0.751  -4.335  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.443   0.953  -3.791  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.773  -0.189  -3.538  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.583   0.022  -1.801  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.634   1.769  -1.586  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.500   1.048  -2.720  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.413   2.120  -1.834  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.374   0.983   1.042  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.539   2.744   1.346  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.503   1.941   0.077  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.735   3.692  -1.190  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.301   4.195  -0.549  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.439   4.470   1.090  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.915   4.057   4.407  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.027   3.159   3.323  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.261   4.893   3.587  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.787   3.845   0.636  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.296   2.124   0.534  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.260   0.853   1.565  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.159   0.329   2.286  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.648  -1.455  -0.934  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.813   0.334  -0.960  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.925  -0.650   0.007  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    1    3   13                                                  
CONECT    3    4    2    5   45                                             
CONECT    4    3                                                            
CONECT    5    3   11    6   46                                             
CONECT    6    7    5                                                       
CONECT    7    8    9    6                                                  
CONECT    8    7                                                            
CONECT    9   10   11    7   47                                             
CONECT   10    9   48   49   50                                             
CONECT   11    5   38    9   12                                             
CONECT   12   13   11                                                       
CONECT   13   14   15    2   12                                             
CONECT   14   13   51                                                       
CONECT   15   16   13   52   53                                             
CONECT   16   21   17   15   54                                             
CONECT   17   16   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18   55   56   57                                             
CONECT   20   18                                                            
CONECT   21   16   22   23   37                                             
CONECT   22   21   58   59   60                                             
CONECT   23   24   21   28   61                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   62   63   64                                             
CONECT   27   25                                                            
CONECT   28   23   29   65   66                                             
CONECT   29   30   28   34   67                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   68   69   70                                             
CONECT   33   31                                                            
CONECT   34   35   36   37   29                                             
CONECT   35   34   36   71   72                                             
CONECT   36   34   35                                                       
CONECT   37   73   34   38   21                                             
CONECT   38   37   39   11   74                                             
CONECT   39   38   40                                                       
CONECT   40   39   42   41                                                  
CONECT   41   40   75   76   77                                             
CONECT   42   40                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    5                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
CONECT   77   41                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -1.0406   -4.9033   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -3.8680    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -4.0304    1.5755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8951   -4.7978    2.7687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -2.7052    2.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1713   -2.7937    3.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -2.0505    4.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -2.0736    5.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623   -1.1865    3.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0499   -1.4485    3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -1.4476    1.9181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0285   -1.7516    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -2.4341   -0.1565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6879   -2.1754   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -1.9007   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.4554   -0.9365 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.1193   -0.4667   -2.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -0.0888   -3.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -0.9988   -1.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    0.8107   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0353    0.9176   -1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    2.0660   -0.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2469    1.8603    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    2.2438   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    1.9624    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    2.7574   -1.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 64  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1'r,2R,2's,3's,5'r,7's,8'r,9's,11'r,13's,14'r,17'r)-5',7',9'-Tris(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0,.0,]octadecane]-2'-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₅ClO₁₃

Average Mass

615.0300 Da

Monoisotopic Mass

614.17662 Da

IUPAC Name

(1'R,2R,2'S,3'S,5'R,7'S,8'R,9'S,11'R,13'S,14'R,17'R)-2',5',7'-tris(acetyloxy)-13'-chloro-11'-hydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-9'-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]12O[C@]3([C@]([H])(C(=O)O[C@@]3([H])[C@@]([H])(Cl)C1=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@]3(OC3([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H]

InChI Identifier

InChI=1S/C28H35ClO13/c1-11-20(29)22-28(12(2)24(34)41-22)23(40-16(6)33)21-25(7,19(39-15(5)32)9-27(11,35)42-28)17(37-13(3)30)8-18(38-14(4)31)26(21)10-36-26/h12,17-23,35H,1,8-10H2,2-7H3/t12-,17-,18+,19-,20-,21+,22-,23-,25+,26+,27+,28-/m0/s1

InChI Key

PCTFQDOJTVVEJX-KPNVMICBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, 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
Junceella juncea	JEOL database	Qi, S.-H., et al, J. Nat. Prod. 67, 1907 (2004)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.06	ALOGPS
logP	0.59	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	173.49 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.85 m³·mol⁻¹	ChemAxon
Polarizability	58.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9597038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11422156

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qi, S.-H., et al. (2004). Qi, S.-H., et al, J. Nat. Prod. 67, 1907 (2004). J. Nat. Prod..

Showing NP-Card for juncin P (NP0027574)

MOL for NP0027574 (juncin P)

3D MOL for NP0027574 (juncin P)

3D SDF for NP0027574 (juncin P)

3D-SDF for NP0027574 (juncin P)

PDB for NP0027574 (juncin P)

3D PDB for NP0027574 (juncin P)

SMILES for NP0027574 (juncin P)

INCHI for NP0027574 (juncin P)

Structure for NP0027574 (juncin P)

3D Structure for NP0027574 (juncin P)