NP-MRD: Showing NP-Card for (1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate (NP0152987)

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Record Information

Version

2.0

Created at

2022-09-02 09:34:23 UTC

Updated at

2022-09-02 09:34:23 UTC

NP-MRD ID

NP0152987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate

Description

(1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate is found in Euphorbia hyssopifolia.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211342D          

 50 53  0  0  1  0            999 V2000
    6.2369   -1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930   -1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -0.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    0.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.9094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7671    1.6756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5753    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    2.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9618    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    1.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.9797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1525    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    0.9712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4125    0.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -0.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867   -2.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    0.9243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6206    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    2.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6488    2.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    2.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    3.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167    3.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    4.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    4.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    3.4917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0644    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    3.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
   -0.9797    2.5764    3.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    2.0553    2.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    2.7687    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    4.1525    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747    2.3035    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    3.0437   -0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    1.0715   -0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551    0.5736   -1.4933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8074   -0.5583   -1.5741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2023   -0.8424   -0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -0.6353    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550   -0.9570    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3405   -0.1475   -0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -1.5563   -2.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8977   -1.4781   -3.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -1.1921   -2.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    0.0664   -2.2741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6969    0.9250   -3.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    0.0077   -1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   -0.0288   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    0.9542   -0.4809 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1289    2.2046   -0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    3.3268   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    3.1718   -1.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    4.6548   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    5.7612   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    7.0098   -0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    7.2436    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    6.1577    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    4.8933    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286    0.2623    0.5547 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1394    1.2920    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -0.3566    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1301   -1.9035    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -2.1101    2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9310   -3.9406    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7467   -3.3164   -0.3870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493   -4.7028   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -3.2166   -1.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1634   -3.0003   -2.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -3.4471   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4401    3.5377    3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7570    1.8307    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 56  1  0
  4 57  1  0
  8 58  1  6
  9 59  1  6
 12 60  1  0
 12 61  1  0
 12 62  1  0
 15 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 21 68  1  6
 26 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  6
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 37 80  1  0
 37 81  1  0
 37 82  1  0
 39 83  1  6
 42 84  1  0
 42 85  1  0
 42 86  1  0
 44 87  1  1
 45 88  1  0
 45 89  1  0
 45 90  1  0
 46 91  1  0
 47 92  1  0
 49 93  1  0
 49 94  1  0
 49 95  1  0
 50 96  1  0
 50 97  1  0
 50 98  1  0
M  END


  Mrv1652309022211342D          

 50 53  0  0  1  0            999 V2000
    6.2369   -1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930   -1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886   -1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -0.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    0.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.9094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7671    1.6756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5753    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    2.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9618    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351    1.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.9797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1525    0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    0.9712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4125    0.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -0.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867   -2.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    0.9243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6206    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    2.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6488    2.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    2.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    3.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6167    3.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    4.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    4.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    3.4917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0644    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    3.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(O)O[C@]1(C)C=C1[C@@H](OC(=O)C3=CC=CC=C3)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)\C=C\C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O12/c1-11-21(2)33(42)48-31-32(46-25(6)40)38(44)35(8,9)18-17-22(3)30(45-24(5)39)37(49-26(7)41)19-23(4)29(28(37)20-36(31,10)50-38)47-34(43)27-15-13-12-14-16-27/h11-18,20,22-23,29-32,44H,19H2,1-10H3/b18-17+,21-11+,28-20-/t22-,23+,29+,30+,31-,32+,36-,37-,38-/m1/s1

> <INCHI_KEY>
KVZGUGJXCMNABM-GNVSTMMASA-N

> <FORMULA>
C38H48O12

> <MOLECULAR_WEIGHT>
696.79

> <EXACT_MASS>
696.314576986

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.89145268942207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2E,4S,5S,7R,8S,9R,10E,13S,14S,15R)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2E)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0^{3,7}]hexadeca-2,10-dien-4-yl benzoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
5.958796312333333

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.616027226736362

> <JCHEM_PKA_STRONGEST_BASIC>
-4.440347315533227

> <JCHEM_POLAR_SURFACE_AREA>
160.96

> <JCHEM_REFRACTIVITY>
180.59430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2E,4S,5S,7R,8S,9R,10E,13S,14S,15R)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2E)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0^{3,7}]hexadeca-2,10-dien-4-yl benzoate

> <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      11.642  -3.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.814  -2.197   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.275  -2.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.565  -3.632   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.447  -0.967   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.908  -1.036   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.156   0.400   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.328   1.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.899   3.128   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.407   3.437   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.430   2.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.938   2.595   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.944   0.825   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.838   4.190   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.262   4.776   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.412   3.291   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.930   1.829   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.885   0.289   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.390   1.836   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.921   3.302   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.529   1.813   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.503   0.621   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.958  -0.820   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.438  -1.068   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.933  -2.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.453  -1.764   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.427  -2.957   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.882  -4.397   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.362  -4.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.387  -3.452   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.991   1.725   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.158   0.430   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.433   3.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.625   4.135   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.211   4.745   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.024   3.825   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.155   2.296   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.438   4.435   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.510   5.754   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.151   6.479   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.100   8.018   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.259   8.743   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.407   8.832   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.847   6.518   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.854   8.058   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.177   5.742   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.514   6.506   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.844   5.730   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.384   5.777   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.666   7.033   0.000  0.00  0.00           C+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   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16   48                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    8   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   21   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   20   35   39                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   14   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₁₂

Average Mass

696.7900 Da

Monoisotopic Mass

696.31458 Da

IUPAC Name

(1R,2E,4S,5S,7R,8S,9R,10E,13S,14S,15R)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2E)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0^{3,7}]hexadeca-2,10-dien-4-yl benzoate

Traditional Name

(1R,2E,4S,5S,7R,8S,9R,10E,13S,14S,15R)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2E)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0^{3,7}]hexadeca-2,10-dien-4-yl benzoate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(O)O[C@]1(C)C=C1[C@@H](OC(=O)C3=CC=CC=C3)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)\C=C\C2(C)C

InChI Identifier

InChI=1S/C38H48O12/c1-11-21(2)33(42)48-31-32(46-25(6)40)38(44)35(8,9)18-17-22(3)30(45-24(5)39)37(49-26(7)41)19-23(4)29(28(37)20-36(31,10)50-38)47-34(43)27-15-13-12-14-16-27/h11-18,20,22-23,29-32,44H,19H2,1-10H3/b18-17+,21-11+,28-20-/t22-,23+,29+,30+,31-,32+,36-,37-,38-/m1/s1

InChI Key

KVZGUGJXCMNABM-GNVSTMMASA-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 hyssopifolia	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	4.61	ALOGPS
logP	5.96	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	10.62	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	180.59 m³·mol⁻¹	ChemAxon
Polarizability	71.89 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate (NP0152987)

MOL for NP0152987 ((1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

3D MOL for NP0152987 ((1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

3D SDF for NP0152987 ((1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

3D-SDF for NP0152987 ((1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

PDB for NP0152987 ((1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

3D PDB for NP0152987 ((1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

SMILES for NP0152987 ((1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

INCHI for NP0152987 ((1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

Structure for NP0152987 ((1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

3D Structure for NP0152987 ((1r,2e,4s,5s,7r,8s,9r,10e,13s,14s,15r)-7,8,14-tris(acetyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-15-{[(2e)-2-methylbut-2-enoyl]oxy}-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)