NP-MRD: Showing NP-Card for agelasine L (NP0034042)

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Record Information

Version

2.0

Created at

2021-06-20 17:53:13 UTC

Updated at

2021-06-30 00:04:10 UTC

NP-MRD ID

NP0034042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

agelasine L

Provided By

JEOL Database JEOL Logo

Description

Agelsine L belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. agelasine L is found in Agelas cf. mauritiana and Agelas mauritiana. agelasine L was first documented in 2008 (Appenzeller, J., et al.). Based on a literature review very few articles have been published on Agelsine L.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119533D          

 71 74  0  0  0  0            999 V2000
   -3.2343    1.4038    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    1.1740    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    2.0691    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    3.4451    1.0160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8652    4.3872   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    4.8717   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    5.7375   -1.5934 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.6323    6.4860   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    5.7970   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    6.5675   -2.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    6.3912   -2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    5.5688   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    4.8083   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    3.9881    0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    4.9303   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -0.1896   -0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6167   -1.3234    0.8783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1014   -2.7042    0.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1178   -3.6688    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -2.6326   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.6667    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -1.4787   -0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1788   -2.5832   -1.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0765   -3.1445   -2.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7057   -4.1266   -3.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -3.7164   -1.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3277   -4.9652   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -4.1285   -2.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5856   -4.4182   -1.5675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0918   -3.1842   -0.8159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5241   -3.4614   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.7754    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.4410    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    1.1545    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7685   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    3.5774    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    3.6735    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    4.6076   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    6.2647   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    7.5563   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    6.1998   -3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    6.9647   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    4.0299   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.3273    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -0.3619   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -0.1794   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -0.9998    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -1.4695    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -3.4451    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -3.5823    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -4.7178    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -0.9222    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.5244   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -1.3771    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -3.3800   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -2.1822   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.3055   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -4.9638   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -3.6159   -3.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -4.5258   -3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -4.7124    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -5.7159   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -5.4760    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -3.3349   -2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -5.0235   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -5.2904   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -4.6866   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -2.3875   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -2.5788    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -3.7463   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -4.2817    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
  9  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 20 18  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 18  1  0  0  0  0
  5 15  1  0  0  0  0
 18 19  1  1  0  0  0
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 10  9  2  0  0  0  0
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 17 16  1  0  0  0  0
 13 12  1  0  0  0  0
 16  2  1  0  0  0  0
 15 13  2  0  0  0  0
  2  1  1  0  0  0  0
 22 21  1  0  0  0  0
  2  3  2  0  0  0  0
 23 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 24 26  1  0  0  0  0
 13 14  1  0  0  0  0
 20 21  2  0  0  0  0
  7  8  1  0  0  0  0
 20 26  1  0  0  0  0
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 12 11  2  0  0  0  0
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 11 42  1  0  0  0  0
  6 38  1  0  0  0  0
 22 53  1  0  0  0  0
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 23 55  1  0  0  0  0
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 24 57  1  6  0  0  0
 21 52  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  6  0  0  0
 19 49  1  0  0  0  0
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 19 51  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  CHG  1   7   1
M  END

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
   -3.2343    1.4038    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    1.1740    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    2.0691    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    3.4451    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    4.3872   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    4.8717   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    5.7375   -1.5934 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.6323    6.4860   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 37  1  0
 14 43  1  0
 14 44  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
M  CHG  1   7   1
M  END


  Mrv1652306202119533D          

 71 74  0  0  0  0            999 V2000
   -3.2343    1.4038    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    1.1740    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    2.0691    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    3.4451    1.0160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8652    4.3872   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    4.8717   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    5.7375   -1.5934 N   0  3  0  0  0  4  0  0  0  0  0  0
   -2.6323    6.4860   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    5.7970   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    6.5675   -2.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    6.3912   -2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    5.5688   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    4.8083   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    3.9881    0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    4.9303   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -0.1896   -0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6167   -1.3234    0.8783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1014   -2.7042    0.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1178   -3.6688    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -2.6326   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.6667    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -1.4787   -0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1788   -2.5832   -1.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0765   -3.1445   -2.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7057   -4.1266   -3.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -3.7164   -1.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3277   -4.9652   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -4.1285   -2.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5856   -4.4182   -1.5675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0918   -3.1842   -0.8159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5241   -3.4614   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.7754    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.4410    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    1.1545    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7685   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    3.5774    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    3.6735    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    4.6076   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    6.2647   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    7.5563   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    6.1998   -3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    6.9647   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    4.0299   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.3273    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -0.3619   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -0.1794   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -0.9998    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -1.4695    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -3.4451    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -3.5823    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -4.7178    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -0.9222    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.5244   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -1.3771    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -3.3800   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -2.1822   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.3055   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -4.9638   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -3.6159   -3.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -4.5258   -3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -4.7124    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -5.7159   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -5.4760    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -3.3349   -2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -5.0235   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -5.2904   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -4.6866   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -2.3875   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -2.5788    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -3.7463   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -4.2817    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
  9  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 20 18  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 18  1  0  0  0  0
  5 15  1  0  0  0  0
 18 19  1  1  0  0  0
 22 23  1  0  0  0  0
 30 31  1  0  0  0  0
 10  9  2  0  0  0  0
 18 17  1  0  0  0  0
 15  9  1  0  0  0  0
 17 16  1  0  0  0  0
 13 12  1  0  0  0  0
 16  2  1  0  0  0  0
 15 13  2  0  0  0  0
  2  1  1  0  0  0  0
 22 21  1  0  0  0  0
  2  3  2  0  0  0  0
 23 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 24 26  1  0  0  0  0
 13 14  1  0  0  0  0
 20 21  2  0  0  0  0
  7  8  1  0  0  0  0
 20 26  1  0  0  0  0
 24 25  1  0  0  0  0
 12 11  2  0  0  0  0
 26 27  1  1  0  0  0
 11 42  1  0  0  0  0
  6 38  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  6  0  0  0
 21 52  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  6  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
NP0034042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C1=C2N(C([H])=[N+](C2=NC([H])=N1)C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C2=C([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h9,12,16-17,19-20H,7-8,10-11,13-15H2,1-6H3,(H2,27,28,29)/q+1/b18-12+/t19-,20-,25+,26+/m1/s1

> <INCHI_KEY>
KHDTWVSQOUVIDX-OGIRCZRZSA-N

> <FORMULA>
C26H40N5

> <MOLECULAR_WEIGHT>
422.64

> <EXACT_MASS>
422.327822728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.44205396427762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2E)-5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methyl-7H-purin-9-ium

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.407839658528256

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.525969091328374

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9632910771022374

> <JCHEM_POLAR_SURFACE_AREA>
60.61

> <JCHEM_REFRACTIVITY>
131.5537

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2E)-5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methylpurin-9-ium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
   -3.2343    1.4038    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    1.1740    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    2.0691    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    3.4451    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    4.3872   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004    4.8717   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    5.7375   -1.5934 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.6323    6.4860   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    5.7970   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    6.5675   -2.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    6.3912   -2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    5.5688   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    4.8083   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    3.9881    0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    4.9303   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -0.1896   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -1.3234    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.7042    0.3070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1178   -3.6688    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -2.6326   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285   -1.6667    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448   -1.4787   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788   -2.5832   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -3.1445   -2.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7057   -4.1266   -3.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -3.7164   -1.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3277   -4.9652   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -4.1285   -2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -4.4182   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918   -3.1842   -0.8159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5241   -3.4614   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.7754    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.4410    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    1.1545    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7685   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    3.5774    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    3.6735    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    4.6076   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    6.2647   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    7.5563   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    6.1998   -3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    6.9647   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    4.0299   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.3273    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -0.3619   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -0.1794   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -0.9998    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -1.4695    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -3.4451    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -3.5823    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -4.7178    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -0.9222    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.5244   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -1.3771    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6160   -3.3800   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -2.1822   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.3055   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -4.9638   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -3.6159   -3.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680   -4.5258   -3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -4.7124    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -5.7159   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -5.4760    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -3.3349   -2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -5.0235   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -5.2904   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -4.6866   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -2.3875   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -2.5788    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -3.7463   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -4.2817    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
  9  7  1  0
  7  6  2  0
  6  5  1  0
 20 18  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 18  1  0
  5 15  1  0
 18 19  1  1
 22 23  1  0
 30 31  1  0
 10  9  2  0
 18 17  1  0
 15  9  1  0
 17 16  1  0
 13 12  1  0
 16  2  1  0
 15 13  2  0
  2  1  1  0
 22 21  1  0
  2  3  2  0
 23 24  1  0
  3  4  1  0
  4  5  1  0
 24 26  1  0
 13 14  1  0
 20 21  2  0
  7  8  1  0
 20 26  1  0
 24 25  1  0
 12 11  2  0
 26 27  1  1
 11 42  1  0
  6 38  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  6
 21 52  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  6
 19 49  1  0
 19 50  1  0
 19 51  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 17 47  1  0
 17 48  1  0
 16 45  1  0
 16 46  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
 14 43  1  0
 14 44  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
M  CHG  1   7   1
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      -3.234   1.404   1.190  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.911   1.174   0.509  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.904   2.069   0.436  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.837   3.445   1.016  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.865   4.387  -0.091  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.000   4.872  -0.623  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.690   5.737  -1.593  0.00  0.00           N+1
HETATM    8  C   UNK     0      -2.632   6.486  -2.404  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.323   5.797  -1.726  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.360   6.567  -2.628  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.687   6.391  -2.512  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.328   5.569  -1.642  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.621   4.808  -0.759  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.357   3.988   0.062  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.224   4.930  -0.787  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.760  -0.190  -0.152  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.617  -1.323   0.878  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.101  -2.704   0.307  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.118  -3.669   1.522  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.371  -2.633  -0.234  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.228  -1.667   0.171  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.645  -1.479  -0.281  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.179  -2.583  -1.177  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.076  -3.144  -2.083  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.706  -4.127  -3.082  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.870  -3.716  -1.232  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.328  -4.965  -0.437  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.245  -4.128  -2.222  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.586  -4.418  -1.567  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.092  -3.184  -0.816  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.524  -3.461  -0.333  0.00  0.00           C+0
HETATM   32  H   UNK     0      -3.319   0.775   2.082  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.384   2.441   1.498  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.057   1.155   0.512  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.001   1.769  -0.092  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.075   3.577   1.603  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.670   3.674   1.686  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.004   4.608  -0.308  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.654   6.265  -2.084  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.443   7.556  -2.285  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.515   6.200  -3.453  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.320   6.965  -3.185  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.363   4.030  -0.066  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.983   3.327   0.718  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.640  -0.362  -0.783  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.904  -0.179  -0.835  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.973  -1.000   1.707  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.594  -1.470   1.356  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.301  -3.445   2.218  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.050  -3.582   2.092  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.032  -4.718   1.235  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.926  -0.922   0.898  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.695  -0.524  -0.821  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.297  -1.377   0.594  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.616  -3.380  -0.564  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.004  -2.182  -1.779  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.691  -2.305  -2.683  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.201  -4.964  -2.582  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.468  -3.616  -3.682  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.968  -4.526  -3.783  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.054  -4.712   0.343  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.785  -5.716  -1.089  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.500  -5.476   0.058  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.391  -3.335  -2.968  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.054  -5.024  -2.782  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.524  -5.290  -0.909  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.300  -4.687  -2.357  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.167  -2.388  -1.568  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.982  -2.579   0.121  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.162  -3.746  -1.177  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.558  -4.282   0.391  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2   16    1    3                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   36   37                                             
CONECT    5    6   15    4                                                  
CONECT    6    7    5   38                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   39   40   41                                             
CONECT    9    7   10   15                                                  
CONECT   10   11    9                                                       
CONECT   11   10   12   42                                                  
CONECT   12   13   11                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13   43   44                                                  
CONECT   15    5    9   13                                                  
CONECT   16   17    2   45   46                                             
CONECT   17   18   16   47   48                                             
CONECT   18   20   30   19   17                                             
CONECT   19   18   49   50   51                                             
CONECT   20   18   21   26                                                  
CONECT   21   22   20   52                                                  
CONECT   22   23   21   53   54                                             
CONECT   23   22   24   55   56                                             
CONECT   24   23   26   25   57                                             
CONECT   25   24   58   59   60                                             
CONECT   26   28   24   20   27                                             
CONECT   27   26   61   62   63                                             
CONECT   28   26   29   64   65                                             
CONECT   29   28   30   66   67                                             
CONECT   30   29   18   31   68                                             
CONECT   31   30   69   70   71                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    6                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42   11                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
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   -1.9113    1.1740    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    2.0691    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    3.4451    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0004    4.8717   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6323    6.4860   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229    5.7970   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    6.5675   -2.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    6.3912   -2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    5.5688   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    4.8083   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    3.9881    0.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    4.9303   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6448   -1.4787   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0765   -3.1445   -2.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8702   -3.7164   -1.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2446   -4.1285   -2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -4.4182   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918   -3.1842   -0.8159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5241   -3.4614   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    0.7754    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.4410    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    1.1545    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7685   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    3.5774    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    3.6735    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    4.6076   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    6.2647   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    7.5563   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    6.1998   -3.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    6.9647   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    4.0299   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    3.3273    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -0.3619   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5944   -1.4695    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -3.4451    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6912   -2.3055   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -4.9638   -2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0535   -4.7124    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -5.7159   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3912   -3.3349   -2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -5.0235   -2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -5.2904   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -4.6866   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -2.3875   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818   -2.5788    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -3.7463   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -4.2817    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
  9  7  1  0
  7  6  2  0
  6  5  1  0
 20 18  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 18  1  0
  5 15  1  0
 18 19  1  1
 22 23  1  0
 30 31  1  0
 10  9  2  0
 18 17  1  0
 15  9  1  0
 17 16  1  0
 13 12  1  0
 16  2  1  0
 15 13  2  0
  2  1  1  0
 22 21  1  0
  2  3  2  0
 23 24  1  0
  3  4  1  0
  4  5  1  0
 24 26  1  0
 13 14  1  0
 20 21  2  0
  7  8  1  0
 20 26  1  0
 24 25  1  0
 12 11  2  0
 26 27  1  1
 11 42  1  0
  6 38  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  6
 21 52  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  6
 19 49  1  0
 19 50  1  0
 19 51  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 17 47  1  0
 17 48  1  0
 16 45  1  0
 16 46  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
 14 43  1  0
 14 44  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
M  CHG  1   7   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀N₅

Average Mass

422.6400 Da

Monoisotopic Mass

422.32782 Da

IUPAC Name

7-[(2E)-5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methyl-7H-purin-9-ium

Traditional Name

7-[(2E)-5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-6-amino-9-methylpurin-9-ium

CAS Registry Number

Not Available

SMILES

[H]N([H])C1=C2N(C([H])=[N+](C2=NC([H])=N1)C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C2=C([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H40N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h9,12,16-17,19-20H,7-8,10-11,13-15H2,1-6H3,(H2,27,28,29)/q+1/b18-12+/t19-,20-,25+,26+/m1/s1

InChI Key

KHDTWVSQOUVIDX-OGIRCZRZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Agelas cf. mauritiana	JEOL database	Appenzeller, J., et al, J. Nat. Prod. 71, 1451 (2008)
Agelas mauritiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

6-aminopurines

Alternative Parents

Substituents

6-aminopurine
Aminopyrimidine
Imidolactam
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Azacycle
Primary amine
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organonitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.39	ALOGPS
logP	1.41	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.53	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.55 m³·mol⁻¹	ChemAxon
Polarizability	50.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

25043743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25015889

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Appenzeller, J., et al. (2008). Appenzeller, J., et al, J. Nat. Prod. 71, 1451 (2008). J. Nat. Prod..

Showing NP-Card for agelasine L (NP0034042)

MOL for NP0034042 (agelasine L)

3D MOL for NP0034042 (agelasine L)

3D SDF for NP0034042 (agelasine L)

3D-SDF for NP0034042 (agelasine L)

PDB for NP0034042 (agelasine L)

3D PDB for NP0034042 (agelasine L)

SMILES for NP0034042 (agelasine L)

INCHI for NP0034042 (agelasine L)

Structure for NP0034042 (agelasine L)

3D Structure for NP0034042 (agelasine L)