NP-MRD: Showing NP-Card for klymollin I (NP0043636)

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Record Information

Version

2.0

Created at

2021-06-21 00:59:13 UTC

Updated at

2021-06-30 00:19:25 UTC

NP-MRD ID

NP0043636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

klymollin I

Provided By

JEOL Database JEOL Logo

Description

Klymollin I belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton. klymollin I is found in Klyxum molle. klymollin I was first documented in 2013 (Lin, M. -C., et al.). Based on a literature review very few articles have been published on Klymollin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102593D          

 83 85  0  0  0  0            999 V2000
   -2.4759    1.3235    6.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    1.6404    4.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    2.2710    4.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    1.1249    4.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    1.3653    2.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1990    0.3566    2.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7613   -0.9775    2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -1.9572    2.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -3.2771    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -1.7828    2.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.5765    0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8528   -0.4750   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    1.9145    0.3196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0488    2.2350   -1.4330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.5712    0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0145   -0.8028   -0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0969   -1.3515   -1.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5084   -3.5984   -0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -2.1582   -1.6469 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2126   -3.2143   -2.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -4.3301   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -5.2958   -2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -4.5276   -0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.8482   -2.3453 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3777    0.2755   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4632    1.6085   -1.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1852    1.2414    2.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5236    1.7783    4.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    1.7261    6.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3007   -3.8845   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -2.1383   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -5.6206   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -6.1717   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -4.8267   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -0.4652   -3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -1.0919   -3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    0.8428   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -0.1508   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    3.2821    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    3.0948   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    2.2872    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.8602   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    2.8480   -4.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    3.6296   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    0.8011    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    2.4469    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3945    4.3567    3.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 16 17  1  0  0  0  0
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  6  5  1  0  0  0  0
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  6 11  1  0  0  0  0
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M  END

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
   -2.4759    1.3235    6.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    1.6404    4.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    2.2710    4.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    1.1249    4.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    1.3653    2.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1990    0.3566    2.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7613   -0.9775    2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -1.9572    2.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -3.2771    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -1.7828    2.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.5765    0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8718    1.9145    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3007   -3.8845   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -2.1383   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -5.6206   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -6.1717   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -4.8267   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -0.4652   -3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -1.0919   -3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    0.8428   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -0.1508   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    3.2821    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    3.0948   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    2.2872    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.8602   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    2.8480   -4.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    3.6296   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    0.8011    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    2.4469    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    0.2340    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    2.2926    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    3.7800    3.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    4.0548    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    4.3567    3.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.8661    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.7378    4.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    2.3877    5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
 16 17  1  0
 15 52  1  6
 15 36  1  0
 36 75  1  1
 34 28  1  0
 37 38  1  0
 11 13  1  0
 17 18  1  0
 28 30  1  6
  6  5  1  0
 11 12  1  6
 18 21  1  0
 13 14  1  0
 21 26  1  0
  7  8  1  0
  6 11  1  0
 22 23  1  0
 28 27  1  0
 23 24  1  0
  5 37  1  0
  4  2  1  0
 27 26  1  0
  2  1  1  0
 37 36  1  0
 30 31  1  0
  6  7  1  0
 31 32  1  0
 36 34  1  0
 16 53  1  1
  5  4  1  0
  8 10  2  0
 34 35  1  0
  2  3  2  0
 34 74  1  1
 23 25  2  0
 35 16  1  0
 31 33  2  0
 28 29  1  0
 38 39  1  0
 16 15  1  0
 38 40  1  0
 18 20  1  1
 18 19  1  0
 15 11  1  0
  8  9  1  0
  6 45  1  1
  5 44  1  1
 37 76  1  1
 17 54  1  0
 17 55  1  0
 21 60  1  1
 27 66  1  0
 27 67  1  0
 26 64  1  0
 26 65  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 20 59  1  0
 38 77  1  6
 13 50  1  0
 13 51  1  0
 12 49  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
 40 81  1  0
 40 82  1  0
 40 83  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
M  END


  Mrv1652306212102593D          

 83 85  0  0  0  0            999 V2000
   -2.4759    1.3235    6.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    1.6404    4.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    2.2710    4.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    1.1249    4.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    1.3653    2.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1990    0.3566    2.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7613   -0.9775    2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -1.9572    2.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -3.2771    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -1.7828    2.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.5765    0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8528   -0.4750   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    1.9145    0.3196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0488    2.2350   -1.4330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.5712    0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0145   -0.8028   -0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0969   -1.3515   -1.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8758   -2.5112   -1.7913 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5613   -3.0106   -3.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -3.5984   -0.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -2.1582   -1.6469 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2126   -3.2143   -2.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -4.3301   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -5.2958   -2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0161   -4.5276   -0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.8482   -2.3453 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3777    0.2755   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3611    1.3231   -0.8341 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1923    2.5671   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    1.6085   -1.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    2.7731   -2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    2.7721   -3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    3.6992   -1.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    0.7713    0.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3587   -0.6175    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3330    1.3864    0.9343 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1852    1.2414    2.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1420    2.2486    3.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6194    3.6876    3.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    1.7783    4.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    1.7261    6.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    0.2402    6.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.7851    6.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    2.3858    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    0.4752    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -4.0373    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -3.5667    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -3.2131    3.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -0.7224    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    1.8959    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    2.7809    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    1.0006   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -1.5526    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -1.6915   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.5480   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.2631   -3.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -3.2582   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -3.9364   -3.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -3.8845   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -2.1383   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -5.6206   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -6.1717   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -4.8267   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -0.4652   -3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -1.0919   -3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0787    0.8428   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -0.1508   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    3.2821    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    3.0948   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    2.2872    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.8602   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    2.8480   -4.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    3.6296   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    0.8011    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    2.4469    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    0.2340    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    2.2926    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    3.7800    3.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    4.0548    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    4.3567    3.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.8661    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.7378    4.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    2.3877    5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
 16 17  1  0  0  0  0
 15 52  1  6  0  0  0
 15 36  1  0  0  0  0
 36 75  1  1  0  0  0
 34 28  1  0  0  0  0
 37 38  1  0  0  0  0
 11 13  1  0  0  0  0
 17 18  1  0  0  0  0
 28 30  1  6  0  0  0
  6  5  1  0  0  0  0
 11 12  1  6  0  0  0
 18 21  1  0  0  0  0
 13 14  1  0  0  0  0
 21 26  1  0  0  0  0
  7  8  1  0  0  0  0
  6 11  1  0  0  0  0
 22 23  1  0  0  0  0
 28 27  1  0  0  0  0
 23 24  1  0  0  0  0
  5 37  1  0  0  0  0
  4  2  1  0  0  0  0
 27 26  1  0  0  0  0
  2  1  1  0  0  0  0
 37 36  1  0  0  0  0
 30 31  1  0  0  0  0
  6  7  1  0  0  0  0
 31 32  1  0  0  0  0
 36 34  1  0  0  0  0
 16 53  1  1  0  0  0
  5  4  1  0  0  0  0
  8 10  2  0  0  0  0
 34 35  1  0  0  0  0
  2  3  2  0  0  0  0
 34 74  1  1  0  0  0
 23 25  2  0  0  0  0
 35 16  1  0  0  0  0
 31 33  2  0  0  0  0
 28 29  1  0  0  0  0
 38 39  1  0  0  0  0
 16 15  1  0  0  0  0
 38 40  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 15 11  1  0  0  0  0
  8  9  1  0  0  0  0
  6 45  1  1  0  0  0
  5 44  1  1  0  0  0
 37 76  1  1  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 21 60  1  1  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 20 59  1  0  0  0  0
 38 77  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 12 49  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])Cl)[C@]2([H])[C@]3([H])O[C@]([H])([C@]2([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H43ClO11/c1-13(2)20-21-22(28(35,12-29)25(38-16(5)32)23(20)37-15(4)31)18-11-26(7,34)19(36-14(3)30)9-10-27(8,24(21)39-18)40-17(6)33/h13,18-25,34-35H,9-12H2,1-8H3/t18-,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1

> <INCHI_KEY>
YMBPQCOCUHBPTR-SEQDWNMISA-N

> <FORMULA>
C28H43ClO11

> <MOLECULAR_WEIGHT>
591.09

> <EXACT_MASS>
590.2493899

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.855391522318826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5S,6R,7S,8R,10S,11S,14R)-5,11,14-tris(acetyloxy)-6-(chloromethyl)-6,10-dihydroxy-10,14-dimethyl-3-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl acetate

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
0.8954956106666666

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.97359525185544

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.695955076436679

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2587654128835934

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
139.56100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5S,6R,7S,8R,10S,11S,14R)-5,11,14-tris(acetyloxy)-6-(chloromethyl)-6,10-dihydroxy-3-isopropyl-10,14-dimethyl-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
   -2.4759    1.3235    6.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    1.6404    4.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    2.2710    4.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    1.1249    4.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    1.3653    2.9247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1990    0.3566    2.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7613   -0.9775    2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -1.9572    2.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -3.2771    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -1.7828    2.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.5765    0.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8528   -0.4750   -0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    1.9145    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    2.2350   -1.4330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.5712    0.1273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0145   -0.8028   -0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1923    2.5671   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    1.6085   -1.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7517    3.6992   -1.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3587   -0.6175    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1852    1.2414    2.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1420    2.2486    3.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6194    3.6876    3.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    1.7783    4.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    1.7261    6.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626    0.2402    6.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.7851    6.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340    2.3858    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299    0.4752    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -4.0373    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -3.5667    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -3.2131    3.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -0.7224    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918    1.8959    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    2.7809    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    1.0006   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -1.5526    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -1.6915   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -0.5480   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -2.2631   -3.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -3.2582   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -3.9364   -3.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -3.8845   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -2.1383   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -5.6206   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -6.1717   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -4.8267   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0787    0.8428   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -0.1508   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    3.2821    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    3.0948   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    2.2872    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.8602   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    2.8480   -4.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    3.6296   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    0.8011    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    2.4469    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    0.2340    2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    2.2926    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    3.7800    3.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    4.0548    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    4.3567    3.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.8661    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.7378    4.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    2.3877    5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0
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 37 38  1  0
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 17 18  1  0
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 31 32  1  0
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  8 10  2  0
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 19 56  1  0
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  9 47  1  0
  9 48  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.476   1.323   6.418  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.497   1.640   4.955  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.379   2.271   4.390  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.395   1.125   4.346  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.296   1.365   2.925  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.199   0.357   2.184  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.761  -0.978   2.549  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.704  -1.957   2.487  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.110  -3.277   2.868  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.868  -1.783   2.150  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.144   0.577   0.646  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.853  -0.475  -0.033  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.872   1.915   0.320  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -3.049   2.235  -1.433  0.00  0.00          Cl+0
HETATM   15  C   UNK     0      -0.689   0.571   0.127  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.015  -0.803  -0.034  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.097  -1.351  -1.467  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.876  -2.511  -1.791  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.561  -3.011  -3.214  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.508  -3.598  -0.919  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.409  -2.158  -1.647  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.213  -3.214  -2.266  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.445  -4.330  -1.526  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.290  -5.296  -2.297  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.016  -4.528  -0.398  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.850  -0.848  -2.345  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.378   0.276  -1.416  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.361   1.323  -0.834  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.192   2.567  -0.441  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.463   1.609  -1.942  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.782   2.773  -2.090  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.066   2.772  -3.407  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.752   3.699  -1.295  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.663   0.771   0.458  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.359  -0.618   0.315  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.333   1.386   0.934  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.185   1.241   2.489  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.142   2.249   3.229  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.619   3.688   3.287  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.524   1.778   4.637  0.00  0.00           C+0
HETATM   41  H   UNK     0      -3.377   1.726   6.889  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.463   0.240   6.562  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.602   1.785   6.884  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.634   2.386   2.718  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.230   0.475   2.540  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.896  -4.037   2.881  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.352  -3.567   2.135  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.674  -3.213   3.868  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.645  -0.722   0.490  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.892   1.896   0.717  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.352   2.781   0.735  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.723   1.001  -0.876  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.408  -1.553   0.654  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.129  -1.692  -1.624  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.062  -0.548  -2.192  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.809  -2.263  -3.974  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.502  -3.258  -3.314  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.100  -3.936  -3.444  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.301  -3.885  -0.418  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.713  -2.138  -0.597  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.756  -5.621  -3.194  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.498  -6.172  -1.676  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.241  -4.827  -2.563  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.076  -0.465  -3.016  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.687  -1.092  -3.015  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.079   0.843  -2.047  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.991  -0.151  -0.612  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.607   3.282   0.146  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.561   3.095  -1.327  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.054   2.287   0.177  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.528   1.860  -3.510  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.793   2.848  -4.220  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.611   3.630  -3.453  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.419   0.801   1.249  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.259   2.447   0.691  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.527   0.234   2.767  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.086   2.293   2.674  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.249   3.780   3.947  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.341   4.055   2.295  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.395   4.357   3.678  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.697   1.866   5.347  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.864   0.738   4.626  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.346   2.388   5.028  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6   37    4   44                                             
CONECT    6    5   11    7   45                                             
CONECT    7    8    6                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8   46   47   48                                             
CONECT   10    8                                                            
CONECT   11   13   12    6   15                                             
CONECT   12   11   49                                                       
CONECT   13   11   14   50   51                                             
CONECT   14   13                                                            
CONECT   15   52   36   16   11                                             
CONECT   16   17   53   35   15                                             
CONECT   17   16   18   54   55                                             
CONECT   18   17   21   20   19                                             
CONECT   19   18   56   57   58                                             
CONECT   20   18   59                                                       
CONECT   21   22   18   26   60                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   61   62   63                                             
CONECT   25   23                                                            
CONECT   26   21   27   64   65                                             
CONECT   27   28   26   66   67                                             
CONECT   28   34   30   27   29                                             
CONECT   29   28   68   69   70                                             
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   71   72   73                                             
CONECT   33   31                                                            
CONECT   34   28   36   35   74                                             
CONECT   35   34   16                                                       
CONECT   36   15   75   37   34                                             
CONECT   37   38    5   36   76                                             
CONECT   38   37   39   40   77                                             
CONECT   39   38   78   79   80                                             
CONECT   40   38   81   82   83                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  170    0
END

RDKit          3D

83 85  0  0  0  0  0  0  0  0999 V2000
   -2.4759    1.3235    6.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    1.6404    4.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1990    0.3566    2.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3465    2.3877    5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₃ClO₁₁

Average Mass

591.0900 Da

Monoisotopic Mass

590.24939 Da

IUPAC Name

(1R,2R,3R,4S,5S,6R,7S,8R,10S,11S,14R)-5,11,14-tris(acetyloxy)-6-(chloromethyl)-6,10-dihydroxy-10,14-dimethyl-3-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl acetate

Traditional Name

(1R,2R,3R,4S,5S,6R,7S,8R,10S,11S,14R)-5,11,14-tris(acetyloxy)-6-(chloromethyl)-6,10-dihydroxy-3-isopropyl-10,14-dimethyl-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])Cl)[C@]2([H])[C@]3([H])O[C@]([H])([C@]2([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H]

InChI Identifier

InChI=1S/C28H43ClO11/c1-13(2)20-21-22(28(35,12-29)25(38-16(5)32)23(20)37-15(4)31)18-11-26(7,34)19(36-14(3)30)9-10-27(8,24(21)39-18)40-17(6)33/h13,18-25,34-35H,9-12H2,1-8H3/t18-,19+,20-,21-,22-,23+,24-,25+,26+,27-,28-/m1/s1

InChI Key

YMBPQCOCUHBPTR-SEQDWNMISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Klyxum molle	JEOL database	Lin, M. -C., et al, J. Nat. Prod. 76, 1661 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Eunicellane and asbestinane diterpenoids

Alternative Parents

Substituents

Cladiellane diterpenoid
Eunicellane-type diterpenoid
Tetracarboxylic acid or derivatives
Cyclitol or derivatives
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Chlorohydrin
Halohydrin
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organochloride
Organohalogen compound
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Alkyl halide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.46	ALOGPS
logP	0.9	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.56 m³·mol⁻¹	ChemAxon
Polarizability	59.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771246

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73350842

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, M. -C., et al. (2013). Lin, M. -C., et al, J. Nat. Prod. 76, 1661 (2013). J. Nat. Prod..

Showing NP-Card for klymollin I (NP0043636)

MOL for NP0043636 (klymollin I)

3D MOL for NP0043636 (klymollin I)

3D SDF for NP0043636 (klymollin I)

3D-SDF for NP0043636 (klymollin I)

PDB for NP0043636 (klymollin I)

3D PDB for NP0043636 (klymollin I)

SMILES for NP0043636 (klymollin I)

INCHI for NP0043636 (klymollin I)

Structure for NP0043636 (klymollin I)

3D Structure for NP0043636 (klymollin I)