NP-MRD: Showing NP-Card for 3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate (NP0307576)

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Record Information

Version

1.0

Created at

2022-09-11 00:47:30 UTC

Updated at

2022-09-11 00:47:30 UTC

NP-MRD ID

NP0307576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate

Description

3A,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H,13H,13aH-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate 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. 3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate is found in Euphorbia amygdaloides. 3A,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H,13H,13aH-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523442D          

 51 52  0  0  0  0            999 V2000
    0.9328    5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    5.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713    4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    5.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    4.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    4.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    5.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    5.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45 42  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

101102  0  0  0  0  0  0  0  0999 V2000
   -3.8440   -3.8261   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -4.0397   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465   -2.9450    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4182   -0.6252   -0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.7560    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -1.5511    1.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -3.0396   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -3.1828   -1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -4.0510    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -5.3603    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    1.7827   -0.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0270    1.7333   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8539   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    2.0403   -1.5332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8631    1.5555   -2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9290    0.4662   -4.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    0.6660   -4.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    3.1347   -1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    3.6813   -3.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2062    1.0944    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928    0.9235    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4493    1.6093   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8203   -5.4283    0.4469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7699   -6.3716   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4604   -4.5853   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -2.8104   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9001    2.5124   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7722   -5.7757    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -6.0786   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -7.3724    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525   -6.3990   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -6.9113    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0
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  3  2  1  0
  2  1  2  3
  2 48  1  0
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 51101  1  0
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 38 89  1  1
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 34 82  1  0
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 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
M  END


  Mrv1533004231523442D          

 51 52  0  0  0  0            999 V2000
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   -3.4391    5.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3848    3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45 42  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0307576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1C(C)CC2(OC(C)=O)C1C(O)C(=C)C(OC(=O)C(=C)C(C)OO)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O15/c1-13-17(2)31(41)48-27-18(3)16-36(50-24(9)39)25(27)26(40)20(5)28(49-32(42)19(4)21(6)51-45)29(46-22(7)37)30(47-23(8)38)34(10,11)14-15-35(12,44)33(36)43/h13-15,18,21,25-30,40,44-45H,4-5,16H2,1-3,6-12H3

> <INCHI_KEY>
ULHLDXIUJKCXSK-UHFFFAOYSA-N

> <FORMULA>
C36H50O15

> <MOLECULAR_WEIGHT>
722.781

> <EXACT_MASS>
722.31497091

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.44318386225494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H,13H,13aH-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
3.7963240493333306

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.824472879630225

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675684469661679

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1909576611228525

> <JCHEM_POLAR_SURFACE_AREA>
218.48999999999995

> <JCHEM_REFRACTIVITY>
178.03600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1H,2H,3H,9H,10H,11H,13H,13aH-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       1.741  11.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.217   9.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.187   8.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.662   7.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.320   8.785   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.796  10.249   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.350   7.640   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.857   7.960   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.483   9.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.713  10.701   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.015   9.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.581   8.605   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.420  10.137   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.666  11.042   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.013  10.763   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.464   2.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.484   1.004   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.974   1.494   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.185   5.657   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.658   6.570   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.002   7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17   50                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12    8   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   22   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   12   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Value	Source
3a,9,10-Tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,12H,13H,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₆H₅₀O₁₅

Average Mass

722.7810 Da

Monoisotopic Mass

722.31497 Da

IUPAC Name

3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,12H,13H,13aH-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate

Traditional Name

3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1H,2H,3H,9H,10H,11H,13H,13aH-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1C(C)CC2(OC(C)=O)C1C(O)C(=C)C(OC(=O)C(=C)C(C)OO)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)(O)C2=O

InChI Identifier

InChI=1S/C36H50O15/c1-13-17(2)31(41)48-27-18(3)16-36(50-24(9)39)25(27)26(40)20(5)28(49-32(42)19(4)21(6)51-45)29(46-22(7)37)30(47-23(8)38)34(10,11)14-15-35(12,44)33(36)43/h13-15,18,21,25-30,40,44-45H,4-5,16H2,1-3,6-12H3

InChI Key

ULHLDXIUJKCXSK-UHFFFAOYSA-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 amygdaloides	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

Jatrophane diterpenoid
Pentacarboxylic acid or derivatives
Fatty acid ester
Alpha-acyloxy ketone
Acyloin
Fatty acyl
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Hydroperoxide
Ketone
Carboxylic acid ester
Peroxol
Alkyl hydroperoxide
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
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	2.08	ALOGPS
logP	3.8	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	218.49 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	178.04 m³·mol⁻¹	ChemAxon
Polarizability	73.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate (NP0307576)

MOL for NP0307576 (3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate)

3D MOL for NP0307576 (3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate)

3D SDF for NP0307576 (3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate)

3D-SDF for NP0307576 (3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate)

PDB for NP0307576 (3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate)

3D PDB for NP0307576 (3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate)

SMILES for NP0307576 (3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate)

INCHI for NP0307576 (3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate)

Structure for NP0307576 (3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate)

3D Structure for NP0307576 (3a,9,10-tris(acetyloxy)-11-[(3-hydroperoxy-2-methylidenebutanoyl)oxy]-5,13-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1h,2h,3h,9h,10h,11h,13h,13ah-cyclopenta[12]annulen-1-yl 2-methylbut-2-enoate)