NP-MRD: Showing NP-Card for Chlorotheolide A (NP0015812)

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Record Information

Version

2.0

Created at

2021-01-06 00:58:14 UTC

Updated at

2021-07-15 17:21:01 UTC

NP-MRD ID

NP0015812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorotheolide A

Provided By

NPAtlas

Description

Chlorotheolide A is found in Pestalotiopsis and Pseudopestalotiopsis theae. Based on a literature review very few articles have been published on 1',7'-dimethyl (1'S,2R,3'R,7'R,8'R)-8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4H-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0³,⁸]Undecane]-5',9'-diene-1',7'-dicarboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107123D          

 77 81  0  0  0  0            999 V2000
    7.1641    2.3223   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    1.0953   -0.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1924    0.5170    1.1863 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7561    0.1241    0.8594 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0711   -0.4510    2.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466   -0.8933    1.8427 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8112    0.2359    1.4349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3940    0.0822    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.7925    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.0789    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.9440    0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6057    2.2030   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.0225    0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9756   -0.0607    1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    0.7858    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    0.9424    3.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8097    2.3112    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508    2.5516    2.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6936   -2.4885    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -3.3252    1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -2.6476   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -3.6877    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -1.4162   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.3765   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.0037   -3.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -0.7893   -4.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    0.3942   -0.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9855    1.6173   -1.2100 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -0.6784    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2889   -1.6471   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.4961   -1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -2.8575   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -3.8458   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.4711    0.9061 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5465    1.9951   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    2.7953    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092    3.0597   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    0.3303   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8988    1.3880    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7765   -0.3764    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    1.2533    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.9294    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414   -0.7213    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3083   -1.3218    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -1.7340    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    1.0458    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    0.6771    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.1639    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    2.9247    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466    2.2992    3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2763    3.5972    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2878    2.6036   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802    4.0038   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5142    4.0827   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    1.7169   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -3.8606   -0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318   -4.6134    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -3.3910    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -2.2041   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -1.7576   -4.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -1.0180   -4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -0.3345   -5.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -3.4304   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -4.1683   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -4.7566   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -1.2094    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.5744    0.9286 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37  8  1  0  0  0  0
 35 11  1  0  0  0  0
 25 13  1  0  0  0  0
 42 26  1  0  0  0  0
 24 17  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  9 58  1  0  0  0  0
 12 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
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 34 71  1  0  0  0  0
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 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    7.1641    2.3223   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    1.0953   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924    0.5170    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    0.1241    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -0.4510    2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -0.8933    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    0.2359    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.0822    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.7925    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.0789    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.9440    0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6057    2.2030   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.0225    0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9756   -0.0607    1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    0.7858    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    0.9424    3.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    1.4716    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    2.3112    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508    2.5516    2.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    2.9390    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    2.7278   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5445   -1.4961   -1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3285   -1.7576   -4.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -1.0180   -4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -0.3345   -5.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -3.4304   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -4.1683   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -4.7566   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -1.2094    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.5744    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 13 26  1  0
 26 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  6
 38 39  2  0
 38 40  1  0
 40 41  1  0
 37 42  1  0
 37  8  1  0
 35 11  1  0
 25 13  1  0
 42 26  1  0
 24 17  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  0
 12 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 41 73  1  0
 41 74  1  0
 41 75  1  0
 42 76  1  0
 42 77  1  0
M  END


  Mrv1652307042107123D          

 77 81  0  0  0  0            999 V2000
    7.1641    2.3223   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    1.0953   -0.0375 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1924    0.5170    1.1863 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7561    0.1241    0.8594 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0711   -0.4510    2.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466   -0.8933    1.8427 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8112    0.2359    1.4349 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3940    0.0822    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.7925    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.0789    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.9440    0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6057    2.2030   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.0225    0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9756   -0.0607    1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    0.7858    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    0.9424    3.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    1.4716    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    2.3112    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508    2.5516    2.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    2.9390    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    2.7278   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393    3.4096   -2.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    1.8806   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    1.2326   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.3848   -0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -1.3952    0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6936   -2.4885    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -3.3252    1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -2.6476   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -3.6877    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -1.4162   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.3765   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.0037   -3.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -0.7893   -4.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    0.3942   -0.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9855    1.6173   -1.2100 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -0.6784    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2889   -1.6471   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.4961   -1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -2.8575   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -3.8458   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.4711    0.9061 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5465    1.9951   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    2.7953    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092    3.0597   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    0.3303   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8988    1.3880    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7765   -0.3764    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    1.2533    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.9294    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414   -0.7213    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902   -1.2743    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    0.3823    2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -1.3218    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -1.7340    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    1.0458    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    0.6771    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.1639    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    2.9247    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466    2.2992    3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2763    3.5972    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2878    2.6036   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802    4.0038   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5142    4.0827   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    1.7169   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -3.8606   -0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318   -4.6134    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -3.3910    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -2.2041   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -1.7576   -4.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -1.0180   -4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -0.3345   -5.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -3.4304   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -4.1683   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -4.7566   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -1.2094    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.5744    0.9286 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37  8  1  0  0  0  0
 35 11  1  0  0  0  0
 25 13  1  0  0  0  0
 42 26  1  0  0  0  0
 24 17  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
  9 58  1  0  0  0  0
 12 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]3(OC2=C([H])C(=C1[H])C([H])([H])[H])[C@@]1(O[H])OC([H])=C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2(C(=O)OC([H])([H])[H])C([H])([H])[C@@]3(C([H])=C(OC([H])([H])[H])[C@@]12Cl)C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H35ClO11/c1-6-7-8-9-10-11-18-15-40-29(36)28(31)21(37-3)14-26(24(34)38-4,16-27(18,28)25(35)39-5)30(29)41-20-13-17(2)12-19(32)22(20)23(33)42-30/h12-15,32,36H,6-11,16H2,1-5H3/t26-,27+,28-,29-,30+/m0/s1

> <INCHI_KEY>
BFLCOAQRRKCNJI-PBIKNJLJSA-N

> <FORMULA>
C30H35ClO11

> <MOLECULAR_WEIGHT>
607.05

> <EXACT_MASS>
606.1867896

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.58710222255829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1',7'-dimethyl (1'S,2R,3'R,7'R,8'R)-8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4H-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0^{3,8}]undecane]-5',9'-diene-1',7'-dicarboxylate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
6.006409120333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.859194445363032

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.913290158866316

> <JCHEM_PKA_STRONGEST_BASIC>
-4.048191078351166

> <JCHEM_POLAR_SURFACE_AREA>
147.04999999999998

> <JCHEM_REFRACTIVITY>
149.1079

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1',7'-dimethyl (1'S,2R,3'R,7'R,8'R)-8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0^{3,8}]undecane]-5',9'-diene-1',7'-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    7.1641    2.3223   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    1.0953   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924    0.5170    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    0.1241    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -0.4510    2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -0.8933    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    0.2359    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.0822    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.7925    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.0789    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.9440    0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6057    2.2030   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.0225    0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9756   -0.0607    1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    0.7858    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    0.9424    3.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    1.4716    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    2.3112    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508    2.5516    2.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    2.9390    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    2.7278   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393    3.4096   -2.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    1.8806   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    1.2326   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.3848   -0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -1.3952    0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6936   -2.4885    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -3.3252    1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -2.6476   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -3.6877    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -1.4162   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.3765   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.0037   -3.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -0.7893   -4.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    0.3942   -0.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9855    1.6173   -1.2100 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -0.6784    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2889   -1.6471   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.4961   -1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -2.8575   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -3.8458   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.4711    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.9951   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    2.7953    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092    3.0597   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    0.3303   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8988    1.3880    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7765   -0.3764    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    1.2533    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.9294    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414   -0.7213    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902   -1.2743    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    0.3823    2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -1.3218    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -1.7340    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    1.0458    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    0.6771    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.1639    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    2.9247    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466    2.2992    3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2763    3.5972    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2878    2.6036   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802    4.0038   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5142    4.0827   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    1.7169   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -3.8606   -0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318   -4.6134    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -3.3910    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -2.2041   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -1.7576   -4.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -1.0180   -4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -0.3345   -5.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -3.4304   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -4.1683   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -4.7566   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -1.2094    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.5744    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 13 26  1  0
 26 27  1  6
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  6
 38 39  2  0
 38 40  1  0
 40 41  1  0
 37 42  1  0
 37  8  1  0
 35 11  1  0
 25 13  1  0
 42 26  1  0
 24 17  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  0
 12 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 41 73  1  0
 41 74  1  0
 41 75  1  0
 42 76  1  0
 42 77  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       7.164   2.322  -0.546  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.872   1.095  -0.038  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.192   0.517   1.186  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.756   0.124   0.859  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.071  -0.451   2.070  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.647  -0.893   1.843  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.811   0.236   1.435  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.394   0.082   1.200  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.577   0.793   2.018  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.752   1.079   1.645  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.185   0.944   0.308  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.606   2.203  -0.163  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.365  -0.023   0.351  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.976  -0.061   1.603  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.046   0.786   1.951  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.375   0.942   3.137  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.755   1.472   0.885  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.810   2.311   1.170  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.251   2.552   2.437  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.446   2.939   0.079  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.038   2.728  -1.212  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.739   3.410  -2.329  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.981   1.881  -1.438  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.311   1.233  -0.419  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.251   0.385  -0.669  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.782  -1.395   0.089  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.694  -2.489   0.436  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.345  -3.325   1.302  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.937  -2.648  -0.151  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.835  -3.688   0.162  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.423  -1.416  -1.355  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.706  -0.377  -1.755  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.491   0.004  -3.045  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.862  -0.789  -4.128  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.116   0.394  -0.600  0.00  0.00           C+0
HETATM   36 Cl   UNK     0       0.986   1.617  -1.210  0.00  0.00          Cl+0
HETATM   37  C   UNK     0       0.629  -0.678   0.221  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.289  -1.647  -0.620  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.545  -1.496  -1.851  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.695  -2.857  -0.081  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.354  -3.846  -0.883  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.508  -1.471   0.906  0.00  0.00           C+0
HETATM   43  H   UNK     0       6.547   1.995  -1.425  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.524   2.795   0.228  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.909   3.060  -0.889  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.983   0.330  -0.836  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.899   1.388   0.249  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.777  -0.376   1.483  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.172   1.253   1.987  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.228   0.929   0.352  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.841  -0.721   0.123  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.690  -1.274   2.499  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.112   0.382   2.840  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.308  -1.322   2.832  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.762  -1.734   1.132  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.974   1.046   2.180  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.335   0.677   0.511  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.918   1.164   2.984  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.346   2.925   0.477  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.047   2.299   3.329  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.276   3.597   0.329  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.288   2.604  -2.883  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.080   4.004  -2.968  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.514   4.083  -1.931  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.662   1.717  -2.465  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.447  -3.861  -0.766  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.332  -4.613   0.504  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.552  -3.391   0.962  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.716  -2.204  -2.021  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.329  -1.758  -4.055  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.950  -1.018  -4.125  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.553  -0.335  -5.097  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.585  -3.430  -1.894  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.287  -4.168  -0.361  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.726  -4.757  -0.969  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.627  -1.209   1.958  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.255  -2.574   0.929  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46   47                                             
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6   52   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8   56   57                                             
CONECT    8    7    9   37                                                  
CONECT    9    8   10   58                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   35                                             
CONECT   12   11   59                                                       
CONECT   13   11   14   26   25                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   60                                                       
CONECT   20   18   21   61                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   62   63   64                                             
CONECT   23   21   24   65                                                  
CONECT   24   23   25   17                                                  
CONECT   25   24   13                                                       
CONECT   26   13   27   31   42                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   66   67   68                                             
CONECT   31   26   32   69                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   70   71   72                                             
CONECT   35   32   36   37   11                                             
CONECT   36   35                                                            
CONECT   37   35   38   42    8                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   73   74   75                                             
CONECT   42   37   26   76   77                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59   12                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   41                                                            
CONECT   74   41                                                            
CONECT   75   41                                                            
CONECT   76   42                                                            
CONECT   77   42                                                            
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
    7.1641    2.3223   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    1.0953   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924    0.5170    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    0.1241    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -0.4510    2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -0.8933    1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    0.2359    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.0822    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.7925    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    1.0789    1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.9440    0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6057    2.2030   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.0225    0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9756   -0.0607    1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    0.7858    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    0.9424    3.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    1.4716    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097    2.3112    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508    2.5516    2.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4460    2.9390    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    2.7278   -1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7393    3.4096   -2.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    1.8806   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    1.2326   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506    0.3848   -0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -1.3952    0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6936   -2.4885    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -3.3252    1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -2.6476   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -3.6877    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227   -1.4162   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -0.3765   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    0.0037   -3.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -0.7893   -4.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    0.3942   -0.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9855    1.6173   -1.2100 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -0.6784    0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2889   -1.6471   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.4961   -1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -2.8575   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -3.8458   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -1.4711    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.9951   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243    2.7953    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092    3.0597   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    0.3303   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8988    1.3880    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7765   -0.3764    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    1.2533    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.9294    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414   -0.7213    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902   -1.2743    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    0.3823    2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -1.3218    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617   -1.7340    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    1.0458    2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    0.6771    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    1.1639    2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    2.9247    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466    2.2992    3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2763    3.5972    0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2878    2.6036   -2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0802    4.0038   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5142    4.0827   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    1.7169   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -3.8606   -0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318   -4.6134    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -3.3910    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -2.2041   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -1.7576   -4.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495   -1.0180   -4.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -0.3345   -5.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -3.4304   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -4.1683   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -4.7566   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -1.2094    1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.5744    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 42 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1',7'-Dimethyl (1's,2R,3'r,7'r,8'r)-8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4H-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0,]undecane]-5',9'-diene-1',7'-dicarboxylic acid	Generator

Chemical Formula

C₃₀H₃₅ClO₁₁

Average Mass

607.0500 Da

Monoisotopic Mass

606.18679 Da

IUPAC Name

1',7'-dimethyl (1'S,2R,3'R,7'R,8'R)-8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4H-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0^{3,8}]undecane]-5',9'-diene-1',7'-dicarboxylate

Traditional Name

1',7'-dimethyl (1'S,2R,3'R,7'R,8'R)-8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0^{3,8}]undecane]-5',9'-diene-1',7'-dicarboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCCC1=CO[C@@]2(O)[C@]3(Cl)C(OC)=C[C@](C[C@]13C(=O)OC)(C(=O)OC)[C@@]21OC(=O)C2=C(O)C=C(C)C=C2O1

InChI Identifier

InChI=1S/C30H35ClO11/c1-6-7-8-9-10-11-18-15-40-29(36)28(31)21(37-3)14-26(24(34)38-4,16-27(18,28)25(35)39-5)30(29)41-20-13-17(2)12-19(32)22(20)23(33)42-30/h12-15,32,36H,6-11,16H2,1-5H3/t26-,27+,28-,29-,30+/m0/s1

InChI Key

BFLCOAQRRKCNJI-PBIKNJLJSA-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	NPAtlas	27731995
Pseudopestalotiopsis theae	LOTUS Database	35616633

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	4.11	ALOGPS
logP	6.01	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.05 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	149.11 m³·mol⁻¹	ChemAxon
Polarizability	61.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA022062

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76789941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137642270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chlorotheolide A (NP0015812)

MOL for NP0015812 (Chlorotheolide A)

3D MOL for NP0015812 (Chlorotheolide A)

3D SDF for NP0015812 (Chlorotheolide A)

3D-SDF for NP0015812 (Chlorotheolide A)

PDB for NP0015812 (Chlorotheolide A)

3D PDB for NP0015812 (Chlorotheolide A)

SMILES for NP0015812 (Chlorotheolide A)

INCHI for NP0015812 (Chlorotheolide A)

Structure for NP0015812 (Chlorotheolide A)

3D Structure for NP0015812 (Chlorotheolide A)