NP-MRD: Showing NP-Card for [(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate (NP0156333)

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Record Information

Version

2.0

Created at

2022-09-02 13:31:29 UTC

Updated at

2022-09-02 13:31:29 UTC

NP-MRD ID

NP0156333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate

Description

CHEMBL2375791 belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. [(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate is found in Croton tiglium. Based on a literature review very few articles have been published on CHEMBL2375791.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215312D          

 47 50  0  0  1  0            999 V2000
    2.8607  -12.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462  -11.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462  -10.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317  -10.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -9.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -5.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -7.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581   -6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464   -6.9715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5608   -6.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0752   -5.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5293   -5.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7791   -5.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3766   -6.4494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1446   -6.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7896   -6.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5575   -6.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666   -7.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6780   -7.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2657   -7.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -7.8624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4650   -8.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3478   -7.7394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7058   -8.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   -8.4539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3044   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8396  -10.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844   -9.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465   -9.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1195   -8.5769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5148   -8.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 46 44  1  6  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 22 47  1  0  0  0  0
M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   14.1872    1.9646    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4442    0.9730   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9723    0.9873   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9123    0.5926    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5819    0.5435    1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077   -0.4775    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1749   -0.5745    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579   -1.6253   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555   -1.3304    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384   -1.1164    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3220   -2.2062   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -1.9296   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -3.0019   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273   -3.1414   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -2.0568   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -0.8503    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9754   -0.0868   -0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    1.3703    0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    2.3543    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    1.7633    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    1.7168   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104    1.2157   -0.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3677    1.4827   -1.3918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7894    1.8868   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6931    2.0836   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682    2.8000   -2.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3089    0.5092   -1.9644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1098    0.2890   -3.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8862   -0.5727   -4.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7197   -0.8442   -5.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7859   -1.1757   -3.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664   -0.6692   -1.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0688   -0.8214   -0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0866   -2.1890    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6762   -0.2169    0.3255 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.0456    0.0942    2.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139    0.0358    3.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0121   -0.5514    3.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -1.1743    4.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515   -0.1956    2.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4882    1.2721    2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5150    1.4771    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4795    2.7967    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0526    2.3847   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4844    1.3118   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6535    2.0815   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4353   -0.4181    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0973    1.5785    1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7238    0.4073    3.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7132   -0.3933    2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0506   -1.4875    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0254   -1.0925   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9372    0.3348   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387   -2.5751    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0712   -2.1431   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5914   -4.0252   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -4.1099   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 22  1  0
 38 24  1  0
 46 40  1  0
 29 25  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 17 80  1  0
 21 81  1  0
 21 82  1  0
 23 83  1  0
 24 84  1  1
 25 85  1  6
 27 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 28 91  1  0
 32 92  1  0
 32 93  1  0
 32 94  1  0
 34 95  1  6
 35 96  1  0
 36 97  1  1
 37 98  1  0
 37 99  1  0
 37100  1  0
 39101  1  0
 40102  1  1
 41103  1  0
 43104  1  0
 43105  1  0
 43106  1  0
 46107  1  6
 47108  1  0
 47109  1  0
M  END


  Mrv1652309022215312D          

 47 50  0  0  1  0            999 V2000
    2.8607  -12.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462  -11.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462  -10.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317  -10.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -9.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -5.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -7.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581   -6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464   -6.9715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5608   -6.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0752   -5.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5293   -5.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7791   -5.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3766   -6.4494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1446   -6.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7896   -6.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5575   -6.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666   -7.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6780   -7.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2657   -7.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -7.8624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4650   -8.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3478   -7.7394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7058   -8.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   -8.4539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3044   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8396  -10.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844   -9.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465   -9.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1195   -8.5769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5148   -8.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 46 44  1  6  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-26-30-24-31-32(23-27(2)35(31)43)39(45)28(3)37(44)40(47-29(4)41)36(33(39)25-30)38(40,5)6/h14-15,23,25,28,31-33,36-37,44-45H,7-13,16-22,24,26H2,1-6H3/b15-14-/t28-,31-,32-,33+,36-,37-,39+,40-/m1/s1

> <INCHI_KEY>
CUEBPOLGBRSPMP-WIVYDGDASA-N

> <FORMULA>
C40H62O7

> <MOLECULAR_WEIGHT>
654.929

> <EXACT_MASS>
654.449554336

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.1293905798727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl]methyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
7.51

> <JCHEM_LOGP>
7.970288097666668

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.20472370029356

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.464643280962765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2712730667674137

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
187.38370000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl]methyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.340 -22.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.006 -21.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.006 -20.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.673 -19.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.673 -18.047   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.339 -17.277   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.339 -15.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.005 -14.967   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.005 -13.427   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.339 -12.657   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.673 -13.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.006 -12.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.340 -13.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.674 -12.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.007 -13.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.341 -12.657   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.675 -13.427   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.008 -12.657   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.008 -11.117   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.342 -13.427   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.676 -12.657   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.009 -13.427   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.282 -12.559   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.753 -13.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.713 -11.809   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.674 -10.605   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.655  -9.451   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.988  -9.802   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.236 -12.039   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.670 -11.476   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      23.874 -12.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.307 -11.874   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      23.644 -13.959   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.799 -13.472   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.896 -14.553   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      20.839 -14.676   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.401 -16.110   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.316 -14.447   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      19.984 -15.834   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.546 -15.781   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.235 -17.158   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.138 -18.239   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.367 -19.762   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.771 -17.529   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.394 -18.218   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.023 -16.010   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.894 -14.963   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   47                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   25   30   34                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   24   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   40   47                                                  
CONECT   47   46   22                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₇

Average Mass

654.9290 Da

Monoisotopic Mass

654.44955 Da

IUPAC Name

[(1R,2R,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl]methyl (9Z)-octadec-9-enoate

Traditional Name

[(1R,2R,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl]methyl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@H]2C1

InChI Identifier

InChI=1S/C40H62O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-26-30-24-31-32(23-27(2)35(31)43)39(45)28(3)37(44)40(47-29(4)41)36(33(39)25-30)38(40,5)6/h14-15,23,25,28,31-33,36-37,44-45H,7-13,16-22,24,26H2,1-6H3/b15-14-/t28-,31-,32-,33+,36-,37-,39+,40-/m1/s1

InChI Key

CUEBPOLGBRSPMP-WIVYDGDASA-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
Croton tiglium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Tigliane diterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	7.51	ALOGPS
logP	7.97	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	187.38 m³·mol⁻¹	ChemAxon
Polarizability	79.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30811947

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73354873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate (NP0156333)

MOL for NP0156333 ([(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate)

3D MOL for NP0156333 ([(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate)

3D SDF for NP0156333 ([(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate)

3D-SDF for NP0156333 ([(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate)

PDB for NP0156333 ([(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate)

3D PDB for NP0156333 ([(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate)

SMILES for NP0156333 ([(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate)

INCHI for NP0156333 ([(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate)

Structure for NP0156333 ([(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate)

3D Structure for NP0156333 ([(1r,2r,6r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,14-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl (9z)-octadec-9-enoate)