NP-MRD: Showing NP-Card for Jatrophane 5 (NP0140555)

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Record Information

Version

2.0

Created at

2022-06-29 21:40:05 UTC

Updated at

2022-06-29 21:40:05 UTC

NP-MRD ID

NP0140555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jatrophane 5

Description

Jatrophane 5 belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. Jatrophane 5 is found in Euphorbia peplus. Based on a literature review very few articles have been published on Jatrophane 5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223402D          

 56 59  0  0  1  0            999 V2000
    4.2489    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    0.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9835   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -1.7651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8453   -2.4862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1377   -2.9104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3128   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -2.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1675   -1.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3872   -2.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8914   -1.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3653   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -0.9907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5547   -0.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9619    0.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    1.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -0.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    0.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -3.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -3.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -5.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -5.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -4.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -4.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -3.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -3.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -4.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729   -2.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572   -3.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0732   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   -3.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6737   -3.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6469   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  1  0  0  0
 14 23  1  1  0  0  0
 14 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 13 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 11 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  8 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  7 45  1  6  0  0  0
  6 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
M  END

     RDKit          3D

105108  0  0  0  0  0  0  0  0999 V2000
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    0.1307    1.3328   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.4566   -0.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4421    1.3778   -2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    0.5585   -3.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    2.6310   -2.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.9774    0.8204 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6323    0.3140    1.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.2455    0.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8165    1.0285    0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692    1.4762   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.2104   -1.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635    2.2770    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7198    2.7337   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0625    3.7614    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0612   -1.7758    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4331    4.5053    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591    5.2049    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9619    2.7393    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0692    4.9223    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7477    6.1632   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127    5.1875   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    3.0236   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -0.3775    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.1204   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    3.4945   -3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    2.7008   -4.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    2.2013   -3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 24  1  0
 24 23  2  0
 23 20  1  0
 20 21  1  0
 20 22  1  0
 20 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 10  8  1  0
  8  9  1  0
  8  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  2  1  0
  2  1  2  3
  2 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 52 51  1  0
 51 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 41 35  1  0
 35 36  1  0
 35 34  1  0
 34 32  1  0
 32 33  1  6
 32 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 35 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
 27 25  1  0
 15 14  1  0
 32 51  1  0
 50 45  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 25 78  1  1
 24 77  1  0
 23 76  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 10 65  1  6
 19 69  1  0
 17 68  1  0
 16 67  1  0
 15 66  1  0
  8 63  1  1
  9 64  1  0
  3 59  1  6
  6 60  1  0
  6 61  1  0
  6 62  1  0
  1 57  1  0
  1 58  1  0
 52102  1  6
 55103  1  0
 55104  1  0
 55105  1  0
 51101  1  1
 41 95  1  1
 46 96  1  0
 47 97  1  0
 48 98  1  0
 49 99  1  0
 50100  1  0
 36 89  1  0
 36 90  1  0
 36 91  1  0
 34 87  1  0
 34 88  1  0
 33 86  1  0
 27 82  1  1
 30 83  1  0
 30 84  1  0
 30 85  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
M  END


  Mrv1652306292223402D          

 56 59  0  0  1  0            999 V2000
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    4.2624    0.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9835   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325   -0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461   -1.7651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8453   -2.4862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1377   -2.9104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3128   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -2.5232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1675   -1.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3872   -2.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8914   -1.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3653   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -0.9907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5547   -0.2695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9619    0.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    1.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -0.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4187    0.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -3.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -3.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -5.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -5.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -4.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448   -4.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -3.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -3.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3911   -4.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463   -1.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729   -2.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572   -3.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0732   -2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997   -3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   -3.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6737   -3.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   -2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6469   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  1  0  0  0
 14 23  1  1  0  0  0
 14 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 13 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 11 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  8 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  7 45  1  6  0  0  0
  6 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1\C=C\C(C)(C)[C@H](OC(=O)C2=CN=CC=C2)[C@H](O)[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)C3=CC=CC=C3)[C@@](C)(C[C@]2(O)[C@H]1OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H49NO14/c1-22-17-18-39(7,8)36(55-38(49)29-16-13-19-42-20-29)31(47)33(52-25(4)44)23(2)32(51-24(3)43)30-35(54-37(48)28-14-11-10-12-15-28)40(9,56-27(6)46)21-41(30,50)34(22)53-26(5)45/h10-20,22,30-36,47,50H,2,21H2,1,3-9H3/b18-17+/t22-,30-,31+,32-,33-,34-,35+,36+,40+,41+/m0/s1

> <INCHI_KEY>
GLYDSECXZWCLMS-RWMROPJHSA-N

> <FORMULA>
C41H49NO14

> <MOLECULAR_WEIGHT>
779.836

> <EXACT_MASS>
779.315305262

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.89270383953809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,3aS,4R,6S,7S,8S,12S,13S,13aR)-2,4,6,13-tetrakis(acetyloxy)-3-(benzoyloxy)-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.237741934333332

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.506739389346162

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.871806687246192

> <JCHEM_PKA_STRONGEST_BASIC>
3.239782478209114

> <JCHEM_POLAR_SURFACE_AREA>
211.14999999999998

> <JCHEM_REFRACTIVITY>
195.87170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,3aS,4R,6S,7S,8S,12S,13S,13aR)-2,4,6,13-tetrakis(acetyloxy)-3-(benzoyloxy)-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-1H,3H,3aH,4H,6H,7H,8H,12H,13H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       7.931   1.828   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.956   0.289   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.303  -0.459   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.842  -0.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.634  -1.755   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.659  -3.295   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.911  -4.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.590  -5.433   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.051  -5.458   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.676  -6.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.704  -4.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.913  -3.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.456  -3.889   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.531  -2.658   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.415  -1.397   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.887  -1.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.636  -0.503   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.529   0.568   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.903   2.062   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.796   3.133   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.384   2.485   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.312  -0.421   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.201  -3.436   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.177  -1.924   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.135  -0.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.781   0.349   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.448   0.421   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.004  -5.361   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.503  -5.706   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.454  -4.578   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.052  -7.178   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.101  -8.306   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.649  -9.778   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.148 -10.123   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.099  -8.995   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.551  -7.523   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.633  -5.817   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.056  -7.297   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.550  -7.672   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.985  -8.404   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.013  -6.914   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.507  -7.288   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.578  -6.181   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.930  -8.768   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.018  -5.712   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.153  -3.669   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.576  -5.150   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.360  -6.675   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.070  -5.524   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.493  -7.005   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      16.987  -7.379   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      18.058  -6.272   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.635  -4.792   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.141  -4.417   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.157  -1.984   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.806  -0.756   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   46                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   41                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   37                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13   15   23   24                                             
CONECT   15   14   16                                                       
CONECT   16   15   12   17   22                                             
CONECT   17   16    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
CONECT   23   14                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   13   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   11   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    8   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    7                                                            
CONECT   46    6   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55    5                                                            
CONECT   56    5                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₉NO₁₄

Average Mass

779.8360 Da

Monoisotopic Mass

779.31531 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1\C=C\C(C)(C)[C@H](OC(=O)C2=CN=CC=C2)[C@H](O)[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)C3=CC=CC=C3)[C@@](C)(C[C@]2(O)[C@H]1OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C41H49NO14/c1-22-17-18-39(7,8)36(55-38(49)29-16-13-19-42-20-29)31(47)33(52-25(4)44)23(2)32(51-24(3)43)30-35(54-37(48)28-14-11-10-12-15-28)40(9,56-27(6)46)21-41(30,50)34(22)53-26(5)45/h10-20,22,30-36,47,50H,2,21H2,1,3-9H3/b18-17+/t22-,30-,31+,32-,33-,34-,35+,36+,40+,41+/m0/s1

InChI Key

GLYDSECXZWCLMS-RWMROPJHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia Euphorbia peplus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Jatrophane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Benzoyl
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
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

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

23170047

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15828276

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Jatrophane 5 (NP0140555)

MOL for NP0140555 (Jatrophane 5)

3D MOL for NP0140555 (Jatrophane 5)

3D SDF for NP0140555 (Jatrophane 5)

3D-SDF for NP0140555 (Jatrophane 5)

PDB for NP0140555 (Jatrophane 5)

3D PDB for NP0140555 (Jatrophane 5)

SMILES for NP0140555 (Jatrophane 5)

INCHI for NP0140555 (Jatrophane 5)

Structure for NP0140555 (Jatrophane 5)

3D Structure for NP0140555 (Jatrophane 5)