NP-MRD: Showing NP-Card for plumisclerin A (NP0039106)

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Record Information

Version

2.0

Created at

2021-06-20 21:37:43 UTC

Updated at

2021-06-30 00:12:15 UTC

NP-MRD ID

NP0039106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

plumisclerin A

Provided By

JEOL Database JEOL Logo

Description

[(1S,2R,3R,7S,9S,10R,14S)-3,14-bis(acetyloxy)-6-(4-methylpentanoyl)-4-oxatetracyclo[8.3.1.0¹,⁹.0²,⁷]Tetradec-5-en-10-yl]methyl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. plumisclerin A is found in Plumigorgia terminosclera. plumisclerin A was first documented in 2010 (Martin, M. J., T., et al.). Based on a literature review very few articles have been published on [(1S,2R,3R,7S,9S,10R,14S)-3,14-bis(acetyloxy)-6-(4-methylpentanoyl)-4-oxatetracyclo[8.3.1.0¹,⁹.0²,⁷]Tetradec-5-en-10-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123373D          

 70 73  0  0  0  0            999 V2000
   -2.6782    4.0963    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    4.0317    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    4.8090    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    2.9881    0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    2.8240   -0.6848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5631    1.6257   -0.8834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8881    1.8750   -0.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6755    0.5550   -0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1819   -0.5608   -1.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2996   -0.3560   -1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0994    0.2318   -0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5221   -0.3599   -0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5736   -1.1358   -1.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4511   -2.3338   -1.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -2.3810   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -1.3458   -0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472   -3.7010   -1.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6618   -3.7261   -0.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1799   -3.6571    1.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2970   -4.8454    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3895   -3.5902    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -3.3022   -2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -3.3141   -3.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -2.1531   -3.3405 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3760   -2.5882   -3.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.9838   -4.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -2.5820   -4.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -1.0770   -5.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -1.5876   -1.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5594    1.0069   -2.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4766    1.3969   -3.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    2.5408   -3.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1390    3.1732    2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    4.9347    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4466    2.6595   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    3.7322   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7824   -0.5602   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7186   -0.0161    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    0.4248   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.0370    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -0.4273   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969   -3.8490   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -4.5247   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   -4.6451   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3501   -2.8924   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977   -2.7399    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -4.8374    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -5.7965    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433   -4.8125    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -3.5014    3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0131   -2.7201    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0115   -4.4874    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -4.2009   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -1.4235   -4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -3.6504   -4.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -2.4161   -3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -2.1006   -5.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -2.3843   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    1.0646   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    2.9387   -4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    3.7106   -5.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.9661   -5.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 29  1  0  0  0  0
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 22 23  1  0  0  0  0
  6  7  1  0  0  0  0
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 24 25  1  0  0  0  0
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 29 10  1  0  0  0  0
  4  2  1  0  0  0  0
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  2  3  2  0  0  0  0
 12 13  1  0  0  0  0
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  6 30  1  0  0  0  0
 19 21  1  0  0  0  0
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 10  9  1  1  0  0  0
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 13 14  1  0  0  0  0
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 30 31  1  0  0  0  0
 13 49  1  6  0  0  0
 33 68  1  0  0  0  0
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 33 70  1  0  0  0  0
 22 61  1  0  0  0  0
 24 62  1  6  0  0  0
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 12 48  1  0  0  0  0
 30 67  1  6  0  0  0
  9 44  1  0  0  0  0
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  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
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 18 53  1  0  0  0  0
 19 54  1  6  0  0  0
 20 55  1  0  0  0  0
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 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
   -2.6782    4.0963    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    4.0317    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    4.8090    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    2.9881    0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    2.8240   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.6257   -0.8834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8881    1.8750   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    0.5550   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7903   -2.3810   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0319   -3.3022   -2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -3.3141   -3.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1311    3.7106   -5.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 35  1  0
  1 36  1  0
  1 37  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  6
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
M  END


  Mrv1652306202123373D          

 70 73  0  0  0  0            999 V2000
   -2.6782    4.0963    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    4.0317    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    4.8090    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    2.9881    0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    2.8240   -0.6848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5631    1.6257   -0.8834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8881    1.8750   -0.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6755    0.5550   -0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1819   -0.5608   -1.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2996   -0.3560   -1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0994    0.2318   -0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5221   -0.3599   -0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5736   -1.1358   -1.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4511   -2.3338   -1.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -2.3810   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -1.3458   -0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472   -3.7010   -1.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6618   -3.7261   -0.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1799   -3.6571    1.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2970   -4.8454    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3895   -3.5902    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -3.3022   -2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -3.3141   -3.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -2.1531   -3.3405 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3760   -2.5882   -3.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.9838   -4.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -2.5820   -4.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -1.0770   -5.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -1.5876   -1.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5594    1.0069   -2.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4766    1.3969   -3.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    2.5408   -3.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    2.7994   -4.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    3.2598   -3.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    3.1732    2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    4.9347    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    4.2549    3.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    2.6595   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    3.7322   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.5610   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    2.3609    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.7337   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    0.1903    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -0.5602   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489   -1.5298   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.0161    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    0.4248   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.0370    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -0.4273   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969   -3.8490   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -4.5247   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   -4.6451   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3501   -2.8924   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5977   -2.7399    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -4.8374    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -5.7965    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433   -4.8125    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -3.5014    3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0131   -2.7201    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0115   -4.4874    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -4.2009   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -1.4235   -4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -3.6504   -4.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -2.4161   -3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -2.1006   -5.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -2.3843   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    1.0646   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    2.9387   -4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    3.7106   -5.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.9661   -5.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 29  1  0  0  0  0
  9  8  1  0  0  0  0
 22 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 24 25  1  0  0  0  0
 32 31  1  0  0  0  0
 29 66  1  1  0  0  0
 32 34  2  0  0  0  0
  6  5  1  6  0  0  0
 32 33  1  0  0  0  0
  5  4  1  0  0  0  0
 29 10  1  0  0  0  0
  4  2  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 22 14  2  0  0  0  0
 15 17  1  0  0  0  0
 10 30  1  0  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
 18 19  1  0  0  0  0
 11  6  1  0  0  0  0
 19 20  1  0  0  0  0
  6 30  1  0  0  0  0
 19 21  1  0  0  0  0
 24 29  1  0  0  0  0
 15 16  2  0  0  0  0
 10  9  1  1  0  0  0
 25 26  1  0  0  0  0
 13 14  1  0  0  0  0
 26 27  1  0  0  0  0
 11 46  1  1  0  0  0
 26 28  2  0  0  0  0
 30 31  1  0  0  0  0
 13 49  1  6  0  0  0
 33 68  1  0  0  0  0
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 33 70  1  0  0  0  0
 22 61  1  0  0  0  0
 24 62  1  6  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 30 67  1  6  0  0  0
  9 44  1  0  0  0  0
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  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
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 18 53  1  0  0  0  0
 19 54  1  6  0  0  0
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 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C(=O)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([C@]4([H])OC(=O)C([H])([H])[H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-14(2)7-8-20(30)19-12-31-23(33-16(4)28)22-18(19)11-21-25(13-32-15(3)27)9-6-10-26(21,22)24(25)34-17(5)29/h12,14,18,21-24H,6-11,13H2,1-5H3/t18-,21-,22+,23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
DGMVLYHSSDLCMR-GTNOXYRFSA-N

> <FORMULA>
C26H36O8

> <MOLECULAR_WEIGHT>
476.566

> <EXACT_MASS>
476.241018119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.63384808356804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2R,3R,7S,9S,10R,14S)-3,14-bis(acetyloxy)-6-(4-methylpentanoyl)-4-oxatetracyclo[8.3.1.0^{1,9}.0^{2,7}]tetradec-5-en-10-yl]methyl acetate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.7284961446666656

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.874562172009969

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
120.26279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,7S,9S,10R,14S)-3,14-bis(acetyloxy)-6-(4-methylpentanoyl)-4-oxatetracyclo[8.3.1.0^{1,9}.0^{2,7}]tetradec-5-en-10-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
   -2.6782    4.0963    2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    4.0317    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    4.8090    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    2.9881    0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    2.8240   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.6257   -0.8834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8881    1.8750   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    0.5550   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.5608   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -0.3560   -1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0994    0.2318   -0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5221   -0.3599   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.1358   -1.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4511   -2.3338   -1.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -2.3810   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -1.3458   -0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5472   -3.7010   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6618   -3.7261   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799   -3.6571    1.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2970   -4.8454    1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3895   -3.5902    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -3.3022   -2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -3.3141   -3.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752   -2.1531   -3.3405 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3760   -2.5882   -3.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539   -1.9838   -4.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6371   -1.0770   -5.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -1.5876   -1.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4766    1.3969   -3.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    2.5408   -3.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8940    2.3609    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5794    0.1903    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -0.5602   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2833    0.4248   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -1.0370    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -0.4273   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9969   -3.8490   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -4.5247   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   -4.6451   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3501   -2.8924   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3542   -4.8374    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -5.7965    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433   -4.8125    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -3.5014    3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0131   -2.7201    1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0115   -4.4874    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845   -4.2009   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -1.4235   -4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -3.6504   -4.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -2.4161   -3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -2.1006   -5.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -2.3843   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    1.0646   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    2.9387   -4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    3.7106   -5.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.9661   -5.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 29  1  0
  9  8  1  0
 22 23  1  0
  6  7  1  0
  7  8  1  0
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 29 66  1  1
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  6  5  1  6
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  5  4  1  0
 29 10  1  0
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  2  1  1  0
 11 12  1  0
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 17 18  1  0
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 11  6  1  0
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 10  9  1  1
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 27 63  1  0
 27 64  1  0
 27 65  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.678   4.096   2.540  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.508   4.032   1.054  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.024   4.809   0.265  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.698   2.988   0.726  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.480   2.824  -0.685  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.563   1.626  -0.883  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.888   1.875  -0.405  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.676   0.555  -0.300  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.182  -0.561  -1.239  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.300  -0.356  -1.570  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.099   0.232  -0.362  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.522  -0.360  -0.439  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.574  -1.136  -1.758  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.451  -2.334  -1.955  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.790  -2.381  -1.292  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.261  -1.346  -0.823  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.547  -3.701  -1.247  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.662  -3.726  -0.196  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.180  -3.657   1.268  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.297  -4.845   1.652  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.389  -3.590   2.204  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.032  -3.302  -2.789  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.837  -3.314  -3.475  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.975  -2.153  -3.341  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.376  -2.588  -3.538  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.054  -1.984  -4.546  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.422  -2.582  -4.668  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.637  -1.077  -5.252  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.112  -1.588  -1.934  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.559   1.007  -2.316  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.477   1.397  -3.244  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.235   2.541  -3.940  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.347   2.799  -4.907  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.743   3.260  -3.792  0.00  0.00           O+0
HETATM   35  H   UNK     0      -3.139   3.173   2.901  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.333   4.935   2.794  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.708   4.255   3.018  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.447   2.660  -1.176  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.022   3.732  -1.093  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.398   2.561  -1.092  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.894   2.361   0.578  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.747   0.734  -0.444  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.579   0.190   0.732  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.782  -0.560  -2.154  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.349  -1.530  -0.754  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.719  -0.016   0.639  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.283   0.425  -0.393  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.686  -1.037   0.408  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.868  -0.427  -2.543  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.997  -3.849  -2.236  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.851  -4.525  -1.067  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.245  -4.645  -0.338  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.350  -2.892  -0.387  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.598  -2.740   1.416  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.354  -4.837   1.097  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.803  -5.797   1.455  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.043  -4.813   2.717  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.069  -3.501   3.248  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.013  -2.720   1.973  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.011  -4.487   2.116  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.584  -4.201  -3.035  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.296  -1.424  -4.094  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.342  -3.650  -4.883  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.983  -2.416  -3.745  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.956  -2.101  -5.492  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.881  -2.384  -1.208  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.534   1.065  -2.813  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.285   2.939  -4.364  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.131   3.711  -5.472  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.429   1.966  -5.610  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   38   39                                             
CONECT    6    7    5   11   30                                             
CONECT    7    6    8   40   41                                             
CONECT    8    9    7   42   43                                             
CONECT    9    8   10   44   45                                             
CONECT   10   29   11   30    9                                             
CONECT   11   10   12    6   46                                             
CONECT   12   11   13   47   48                                             
CONECT   13   29   12   14   49                                             
CONECT   14   15   22   13                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   50   51                                             
CONECT   18   17   19   52   53                                             
CONECT   19   18   20   21   54                                             
CONECT   20   19   55   56   57                                             
CONECT   21   19   58   59   60                                             
CONECT   22   23   14   61                                                  
CONECT   23   22   24                                                       
CONECT   24   25   23   29   62                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   63   64   65                                             
CONECT   28   26                                                            
CONECT   29   13   66   10   24                                             
CONECT   30   10    6   31   67                                             
CONECT   31   32   30                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32   68   69   70                                             
CONECT   34   32                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
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    1.1819   -0.5608   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -0.3560   -1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5221   -0.3599   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.1358   -1.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.7903   -2.3810   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3470    2.7994   -4.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    3.2598   -3.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1311    3.7106   -5.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.9661   -5.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0
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  6  7  1  0
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  6  5  1  6
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  5  4  1  0
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  4  2  1  0
 10 11  1  0
  2  1  1  0
 11 12  1  0
  2  3  2  0
 12 13  1  0
 14 15  1  0
 22 14  2  0
 15 17  1  0
 10 30  1  0
 17 18  1  0
 23 24  1  0
 18 19  1  0
 11  6  1  0
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  6 30  1  0
 19 21  1  0
 24 29  1  0
 15 16  2  0
 10  9  1  1
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 33 68  1  0
 33 69  1  0
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 22 61  1  0
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 12 48  1  0
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  9 44  1  0
  9 45  1  0
  8 42  1  0
  8 43  1  0
  7 40  1  0
  7 41  1  0
  5 38  1  0
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  1 35  1  0
  1 36  1  0
  1 37  1  0
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 27 64  1  0
 27 65  1  0
M  END

View in JSmol

Synonyms

Value	Source
[(1S,2R,3R,7S,9S,10R,14S)-3,14-Bis(acetyloxy)-6-(4-methylpentanoyl)-4-oxatetracyclo[8.3.1.0,.0,]tetradec-5-en-10-yl]methyl acetic acid	Generator

Chemical Formula

C₂₆H₃₆O₈

Average Mass

476.5660 Da

Monoisotopic Mass

476.24102 Da

IUPAC Name

[(1S,2R,3R,7S,9S,10R,14S)-3,14-bis(acetyloxy)-6-(4-methylpentanoyl)-4-oxatetracyclo[8.3.1.0^{1,9}.0^{2,7}]tetradec-5-en-10-yl]methyl acetate

Traditional Name

[(1S,2R,3R,7S,9S,10R,14S)-3,14-bis(acetyloxy)-6-(4-methylpentanoyl)-4-oxatetracyclo[8.3.1.0^{1,9}.0^{2,7}]tetradec-5-en-10-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C(C(=O)C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([C@]4([H])OC(=O)C([H])([H])[H])[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])O1

InChI Identifier

InChI=1S/C26H36O8/c1-14(2)7-8-20(30)19-12-31-23(33-16(4)28)22-18(19)11-21-25(13-32-15(3)27)9-6-10-26(21,22)24(25)34-17(5)29/h12,14,18,21-24H,6-11,13H2,1-5H3/t18-,21-,22+,23-,24-,25+,26+/m1/s1

InChI Key

DGMVLYHSSDLCMR-GTNOXYRFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Plumigorgia terminosclera	JEOL database	Martin, M. J., T., et al, Org. Lett. 12, 912 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Tricarboxylic acid or derivatives
Vinylogous ester
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.29	ALOGPS
logP	2.73	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	120.26 m³·mol⁻¹	ChemAxon
Polarizability	51.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

27025429

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45140261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Martin, M. J., T., et al. (2010). Martin, M. J., T., et al, Org. Lett. 12, 912 (2010). Org. Lett..

Showing NP-Card for plumisclerin A (NP0039106)

MOL for NP0039106 (plumisclerin A)

3D MOL for NP0039106 (plumisclerin A)

3D SDF for NP0039106 (plumisclerin A)

3D-SDF for NP0039106 (plumisclerin A)

PDB for NP0039106 (plumisclerin A)

3D PDB for NP0039106 (plumisclerin A)

SMILES for NP0039106 (plumisclerin A)

INCHI for NP0039106 (plumisclerin A)

Structure for NP0039106 (plumisclerin A)

3D Structure for NP0039106 (plumisclerin A)