NP-MRD: Showing NP-Card for Chloropestolide E (NP0011599)

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Record Information

Version

2.0

Created at

2021-01-05 21:14:00 UTC

Updated at

2021-07-15 17:09:24 UTC

NP-MRD ID

NP0011599

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chloropestolide E

Provided By

NPAtlas

Description

Chloropestolide E belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Chloropestolide E is found in Pestalotiopsis fici. Based on a literature review very few articles have been published on Chloropestolide E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121553D          

 80 85  0  0  0  0            999 V2000
    0.6477   -3.9320   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -2.6642   -1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -1.8380   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2371   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -3.6362   -1.6598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.4438   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.8547    0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -0.0219    0.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3900    0.5127   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.6121   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959    0.5596   -3.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    0.7843   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    0.8941   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.8349   -2.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    1.0570   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5284    1.4090    1.0521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6540    2.1970   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6473    0.3658   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6613   -1.0440   -1.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4553    3.3425   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    2.1069   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    0.7440   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    1.9736   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.4972   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    2.6562   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    1.1641   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -1.5682   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -2.5561   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3676   -1.7198   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -2.1766   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -1.0942    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 21 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  3  0  0  0
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 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45  3  1  0  0  0  0
 20  8  1  0  0  0  0
 45 21  1  0  0  0  0
 19 12  1  0  0  0  0
 43 31  1  0  0  0  0
 37 35  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 14 49  1  0  0  0  0
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M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
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   -3.6267    0.6121   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8951   -1.2635    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157   -1.5907    3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    0.1959    3.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -0.6589    3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791   -0.4107    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -2.0124    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503   -0.4174    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -1.7198   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -2.1766   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -1.0942    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  1  0
 21 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 38 39  1  0
 39 40  2  3
 40 41  1  0
 40 42  1  0
 37 43  1  0
 43 44  1  0
 30 45  1  0
 45  3  1  0
 20  8  1  0
 45 21  1  0
 19 12  1  0
 43 31  1  0
 37 35  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  1
 34 67  1  0
 35 68  1  1
 38 69  1  0
 38 70  1  0
 39 71  1  0
 41 72  1  0
 41 73  1  0
 41 74  1  0
 42 75  1  0
 42 76  1  0
 42 77  1  0
 43 78  1  1
 44 79  1  0
 45 80  1  1
M  END


  Mrv1652307012121553D          

 80 85  0  0  0  0            999 V2000
    0.6477   -3.9320   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -2.6642   -1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -1.8380   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2371   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -3.6362   -1.6598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.4438   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.8547    0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -0.0219    0.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3900    0.5127   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.6121   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959    0.5596   -3.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    0.7843   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    0.8941   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.8349   -2.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    1.0570   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9182    1.1078    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0863    1.2842    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272    0.9962    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.8342    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    0.7203    0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -0.0265    0.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8963   -0.7963    1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -1.8105    2.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -0.5303    3.2268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4208    0.5565    3.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    1.4090    1.0521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6540    2.1970   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    3.4505   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.6641   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    0.3658   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    0.1631   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    1.2505   -2.4706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5113    1.8388   -1.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3059    2.6115   -2.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    0.7600   -1.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8697   -0.0587   -2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.5502   -1.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8554   -1.5549   -0.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8563   -1.2704    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -1.0355    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   -0.7617    3.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106   -1.0178    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -1.0440   -1.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8960   -1.6767   -2.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.6890   -0.2349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2178   -4.4210   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -4.5528   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -3.8519   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1416    0.9056   -3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605    1.1416   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7614    0.9577    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3230    2.3702    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9821    0.7710    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    1.0393    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9347   -0.5873    4.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    1.1066    4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    1.3588    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    1.7837    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    3.9955    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    4.1911   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    3.3425   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    2.1069   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    0.7440   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    1.9736   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.4972   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    2.6562   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    1.1641   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -1.5682   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -2.5561   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -1.2635    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157   -1.5907    3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    0.1959    3.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -0.6589    3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791   -0.4107    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -2.0124    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503   -0.4174    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -1.7198   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -2.1766   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -1.0942    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  3  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45  3  1  0  0  0  0
 20  8  1  0  0  0  0
 45 21  1  0  0  0  0
 19 12  1  0  0  0  0
 43 31  1  0  0  0  0
 37 35  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  1  0  0  0
 34 67  1  0  0  0  0
 35 68  1  1  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
 43 78  1  1  0  0  0
 44 79  1  0  0  0  0
 45 80  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0011599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]3(OC2=C([H])C(=C1[H])C([H])([H])[H])C(=O)C(Cl)=C(OC([H])([H])[H])[C@@]1([H])\C(C([H])=C(C([H])([H])[H])C([H])([H])[C@@]31C(=O)C([H])([H])O[H])=C1\C([H])([H])[C@]([H])(O[H])[C@]2([H])O[C@]2(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H35ClO11/c1-14(2)6-7-32-27(39)18(11-20(37)29(32)44-32)17-8-16(4)12-31(22(38)13-35)24(17)26(42-5)25(34)28(40)33(31)43-21-10-15(3)9-19(36)23(21)30(41)45-33/h6,8-10,20,24,27,29,35-37,39H,7,11-13H2,1-5H3/b18-17-/t20-,24+,27+,29-,31-,32+,33-/m0/s1

> <INCHI_KEY>
BETJPYMBAGJTRK-MWQFATPCSA-N

> <FORMULA>
C33H35ClO11

> <MOLECULAR_WEIGHT>
643.08

> <EXACT_MASS>
642.1867896

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.36990905697358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4'aS,8'aR)-3'-chloro-5'-[(1R,2R,3Z,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]-5-hydroxy-8'a-(2-hydroxyacetyl)-4'-methoxy-7,7'-dimethyl-4'a,5',8',8'a-tetrahydro-2'H,4H-spiro[1,3-benzodioxine-2,1'-naphthalene]-2',4-dione

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.6066190333333323

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.79418601093135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2313700236906904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2247978241782986

> <JCHEM_POLAR_SURFACE_AREA>
172.34999999999997

> <JCHEM_REFRACTIVITY>
164.25539999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4'aS,8'aR)-3'-chloro-5'-[(1R,2R,3Z,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]-5-hydroxy-8'a-(2-hydroxyacetyl)-4'-methoxy-7,7'-dimethyl-4'a,8'-dihydrospiro[1,3-benzodioxine-2,1'-naphthalene]-2',4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
    0.6477   -3.9320   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -2.6642   -1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -1.8380   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2371   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -3.6362   -1.6598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.4438   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.8547    0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -0.0219    0.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3900    0.5127   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.6121   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959    0.5596   -3.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    0.7843   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    0.8941   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.8349   -2.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    1.0570   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9182    1.1078    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0863    1.2842    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272    0.9962    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.8342    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    0.7203    0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -0.0265    0.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8963   -0.7963    1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -1.8105    2.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -0.5303    3.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    0.5565    3.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    1.4090    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    2.1970   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    3.4505   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.6641   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    0.3658   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    0.1631   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    1.2505   -2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    1.8388   -1.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3059    2.6115   -2.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    0.7600   -1.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8697   -0.0587   -2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.5502   -1.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8554   -1.5549   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -1.2704    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -1.0355    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   -0.7617    3.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106   -1.0178    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -1.0440   -1.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8960   -1.6767   -2.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.6890   -0.2349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2178   -4.4210   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -4.5528   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -3.8519   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1416    0.9056   -3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605    1.1416   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7614    0.9577    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3230    2.3702    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9821    0.7710    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    1.0393    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -1.4336    3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.5873    4.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    1.1066    4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    1.3588    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    1.7837    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    3.9955    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    4.1911   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    3.3425   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    2.1069   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    0.7440   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    1.9736   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.4972   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    2.6562   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    1.1641   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -1.5682   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -2.5561   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -1.2635    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157   -1.5907    3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    0.1959    3.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -0.6589    3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791   -0.4107    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -2.0124    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503   -0.4174    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -1.7198   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -2.1766   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -1.0942    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  1  0
 21 22  1  1
 22 23  2  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 38 39  1  0
 39 40  2  3
 40 41  1  0
 40 42  1  0
 37 43  1  0
 43 44  1  0
 30 45  1  0
 45  3  1  0
 20  8  1  0
 45 21  1  0
 19 12  1  0
 43 31  1  0
 37 35  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  1
 34 67  1  0
 35 68  1  1
 38 69  1  0
 38 70  1  0
 39 71  1  0
 41 72  1  0
 41 73  1  0
 41 74  1  0
 42 75  1  0
 42 76  1  0
 42 77  1  0
 43 78  1  1
 44 79  1  0
 45 80  1  1
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       0.648  -3.932  -1.408  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.178  -2.664  -1.752  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.562  -1.838  -0.914  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.830  -2.237  -0.827  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      -2.483  -3.636  -1.660  0.00  0.00          Cl+0
HETATM    6  C   UNK     0      -2.729  -1.444  -0.003  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.734  -1.855   0.564  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.319  -0.022   0.107  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.390   0.513  -1.205  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.627   0.612  -1.785  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.796   0.560  -3.049  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.787   0.784  -0.914  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.078   0.894  -1.408  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.243   0.835  -2.786  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.152   1.057  -0.537  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.918   1.108   0.822  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.086   1.284   1.756  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.627   0.996   1.286  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.546   0.834   0.444  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.244   0.720   0.891  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.945  -0.027   0.704  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.896  -0.796   1.985  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.160  -1.811   2.056  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.615  -0.530   3.227  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.421   0.557   3.298  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.528   1.409   1.052  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.654   2.197  -0.200  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.375   3.450  -0.245  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.061   1.664  -1.253  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.647   0.366  -1.067  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.810   0.163  -1.633  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.400   1.250  -2.471  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.511   1.839  -1.631  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.306   2.611  -2.476  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.381   0.760  -1.044  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.870  -0.059  -2.186  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.057  -0.550  -1.058  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.855  -1.555  -0.275  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.856  -1.270   1.184  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.934  -1.036   1.879  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.788  -0.762   3.353  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.311  -1.018   1.320  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.661  -1.044  -1.484  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.896  -1.677  -2.710  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.042  -0.689  -0.235  0.00  0.00           C+0
HETATM   46  H   UNK     0       1.218  -4.421  -2.224  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.206  -4.553  -1.077  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.322  -3.852  -0.538  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.142   0.906  -3.230  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.161   1.142  -0.946  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.761   0.958   2.768  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.323   2.370   1.832  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.982   0.771   1.389  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.473   1.039   2.355  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.286  -1.434   3.392  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.935  -0.587   4.134  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.326   1.107   4.111  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.497   1.359   1.417  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.254   1.784   1.767  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.359   3.995   0.746  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.974   4.191  -0.969  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.455   3.342  -0.517  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.064   2.107  -2.199  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.896   0.744  -3.352  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.729   1.974  -2.874  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.151   2.497  -0.825  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.955   2.656  -3.388  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.194   1.164  -0.415  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.909  -1.568  -0.590  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.453  -2.556  -0.480  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.895  -1.264   1.675  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.216  -1.591   3.958  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.280   0.196   3.618  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.718  -0.659   3.635  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.279  -0.411   0.367  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.738  -2.012   1.164  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.950  -0.417   1.996  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.368  -1.720  -0.677  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.743  -2.177  -2.709  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.843  -1.094   0.482  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   21   20                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   49                                                       
CONECT   15   13   16   50                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   51   52   53                                             
CONECT   18   16   19   54                                                  
CONECT   19   18   20   12                                                  
CONECT   20   19    8                                                       
CONECT   21    8   22   26   45                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   55   56                                             
CONECT   25   24   57                                                       
CONECT   26   21   27   58   59                                             
CONECT   27   26   28   29                                                  
CONECT   28   27   60   61   62                                             
CONECT   29   27   30   63                                                  
CONECT   30   29   31   45                                                  
CONECT   31   30   32   43                                                  
CONECT   32   31   33   64   65                                             
CONECT   33   32   34   35   66                                             
CONECT   34   33   67                                                       
CONECT   35   33   36   37   68                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   43   35                                             
CONECT   38   37   39   69   70                                             
CONECT   39   38   40   71                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   72   73   74                                             
CONECT   42   40   75   76   77                                             
CONECT   43   37   44   31   78                                             
CONECT   44   43   79                                                       
CONECT   45   30    3   21   80                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   38                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   41                                                            
CONECT   73   41                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
CONECT   76   42                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
    0.6477   -3.9320   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -2.6642   -1.7518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -1.8380   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -2.2371   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -3.6362   -1.6598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289   -1.4438   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.8547    0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -0.0219    0.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3900    0.5127   -1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.6121   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959    0.5596   -3.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    0.7843   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    0.8941   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.8349   -2.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    1.0570   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9182    1.1078    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0863    1.2842    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272    0.9962    1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    0.8342    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    0.7203    0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448   -0.0265    0.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8963   -0.7963    1.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -1.8105    2.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6153   -0.5303    3.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    0.5565    3.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    1.4090    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    2.1970   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    3.4505   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.6641   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    0.3658   -1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    0.1631   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    1.2505   -2.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    1.8388   -1.6312 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3059    2.6115   -2.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    0.7600   -1.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8697   -0.0587   -2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.5502   -1.0582 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8554   -1.5549   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -1.2704    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338   -1.0355    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   -0.7617    3.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106   -1.0178    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -1.0440   -1.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8960   -1.6767   -2.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.6890   -0.2349 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2178   -4.4210   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -4.5528   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -3.8519   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1416    0.9056   -3.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605    1.1416   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7614    0.9577    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3230    2.3702    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9821    0.7710    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    1.0393    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -1.4336    3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.5873    4.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    1.1066    4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    1.3588    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    1.7837    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594    3.9955    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    4.1911   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    3.3425   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635    2.1069   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    0.7440   -3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    1.9736   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    2.4972   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    2.6562   -3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    1.1641   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092   -1.5682   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -2.5561   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -1.2635    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157   -1.5907    3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2801    0.1959    3.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -0.6589    3.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791   -0.4107    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380   -2.0124    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503   -0.4174    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -1.7198   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -2.1766   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -1.0942    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₃₅ClO₁₁

Average Mass

643.0800 Da

Monoisotopic Mass

642.18679 Da

IUPAC Name

(2R,4'aS,8'aR)-3'-chloro-5'-[(1R,2R,3Z,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]-5-hydroxy-8'a-(2-hydroxyacetyl)-4'-methoxy-7,7'-dimethyl-4'a,5',8',8'a-tetrahydro-2'H,4H-spiro[1,3-benzodioxine-2,1'-naphthalene]-2',4-dione

Traditional Name

(2R,4'aS,8'aR)-3'-chloro-5'-[(1R,2R,3Z,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]-5-hydroxy-8'a-(2-hydroxyacetyl)-4'-methoxy-7,7'-dimethyl-4'a,8'-dihydrospiro[1,3-benzodioxine-2,1'-naphthalene]-2',4-dione

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C(=O)[C@]2(OC(=O)C3=C(O2)C=C(C)C=C3O)[C@@]2(CC(C)=C\C([C@H]12)=C1/C[C@H](O)[C@@H]2O[C@]2(CC=C(C)C)[C@@H]1O)C(=O)CO

InChI Identifier

InChI=1S/C33H35ClO11/c1-14(2)6-7-32-27(39)18(11-20(37)29(32)44-32)17-8-16(4)12-31(22(38)13-35)24(17)26(42-5)25(34)28(40)33(31)43-21-10-15(3)9-19(36)23(21)30(41)45-33/h6,8-10,20,24,27,29,35-37,39H,7,11-13H2,1-5H3/b18-17-/t20-,24+,27+,29-,31-,32+,33-/m0/s1

InChI Key

BETJPYMBAGJTRK-MWQFATPCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pestalotiopsis fici	NPAtlas	23489375

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Cyclohexenone
Oxepane
Benzenoid
Alpha-haloketone
Alpha-chloroketone
Alpha-hydroxy ketone
Cyclic alcohol
Vinylogous ester
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Chloroalkene
Monocarboxylic acid or derivatives
Haloalkene
Vinyl halide
Vinyl chloride
Alcohol
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organooxygen compound
Organic oxygen compound
Primary alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.51	ALOGPS
logP	3.61	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	164.26 m³·mol⁻¹	ChemAxon
Polarizability	63.37 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019128

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588433

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chloropestolide E (NP0011599)

MOL for NP0011599 (Chloropestolide E)

3D MOL for NP0011599 (Chloropestolide E)

3D SDF for NP0011599 (Chloropestolide E)

3D-SDF for NP0011599 (Chloropestolide E)

PDB for NP0011599 (Chloropestolide E)

3D PDB for NP0011599 (Chloropestolide E)

SMILES for NP0011599 (Chloropestolide E)

INCHI for NP0011599 (Chloropestolide E)

Structure for NP0011599 (Chloropestolide E)

3D Structure for NP0011599 (Chloropestolide E)