NP-MRD: Showing NP-Card for (1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate (NP0191945)

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Record Information

Version

1.0

Created at

2022-09-04 09:02:48 UTC

Updated at

2022-09-04 09:02:49 UTC

NP-MRD ID

NP0191945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate

Description

Kansuinin B belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate is found in Euphorbia kansui. It was first documented in 2004 (PMID: 14984743). Based on a literature review a significant number of articles have been published on Kansuinin B (PMID: 34015626) (PMID: 27169660) (PMID: 36068077) (PMID: 15863009).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042211022D          

 52 56  0  0  1  0            999 V2000
    3.8677   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.4346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0953    1.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    2.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7211    1.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    0.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7374   -2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -2.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1116   -2.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8271   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.8886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2296   -2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -3.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -1.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5264   -0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980    0.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7777   -1.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0168   -2.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -2.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7067   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -3.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.5869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6974   -3.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 27  1  6  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  1  0  0  0
 48 51  1  0  0  0  0
 27 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
    0.8965    2.5537    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494    1.2475   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    0.4653   -0.2409 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9888    0.8750    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0766    1.6954    1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214    1.2261    2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    1.9362    3.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1725    3.1605    2.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    3.6328    1.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774    2.9039    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    0.0352   -1.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3653    0.9371   -2.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266   -1.3111   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -1.5486   -0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114   -2.3572   -2.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -3.2442   -2.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -1.6531   -4.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -3.1411   -2.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8196   -4.3520   -1.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -3.2072   -0.8546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3105   -3.5578   -0.5633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8235   -4.5358   -1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -2.3559   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -2.0075   -1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
  2  1  2  3
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 20 22  1  0
 12  7  1  0
 42 37  1  0
 27 32  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 23 71  1  1
 22 70  1  1
 20 69  1  6
 18 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 13 61  1  6
 14 62  1  0
  3 55  1  1
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
  1 53  1  0
  1 54  1  0
 33 79  1  6
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 32 78  1  1
 43 85  1  1
 46 86  1  0
 46 87  1  0
 46 88  1  0
 49 89  1  0
 49 90  1  0
 49 91  1  0
 50 92  1  0
 51 93  1  1
 52 94  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
M  END


  Mrv1652309042211022D          

 52 56  0  0  1  0            999 V2000
    3.8677   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.4346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0953    1.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    2.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7211    1.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    0.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7374   -2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -2.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1116   -2.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8271   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.8886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2296   -2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -3.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -1.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5264   -0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980    0.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -0.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7777   -1.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -2.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -2.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7067   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -3.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.5869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6974   -3.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 27  1  6  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  1  0  0  0
 48 51  1  0  0  0  0
 27 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0191945

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28+,31+,32-,35-,37-,38+/m0/s1

> <INCHI_KEY>
JFOILMZFESGPDU-AOFCAHJOSA-N

> <FORMULA>
C38H42O14

> <MOLECULAR_WEIGHT>
722.74

> <EXACT_MASS>
722.257456032

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.11410947103472

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4R,6R,9R,10S,12R,13S,14R,15R,16S)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl benzoate

> <JCHEM_LOGP>
3.765593424333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.682846360249812

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08037898186319

> <JCHEM_PKA_STRONGEST_BASIC>
-3.688577150114561

> <JCHEM_POLAR_SURFACE_AREA>
212.55999999999995

> <JCHEM_REFRACTIVITY>
177.50799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4R,6R,9R,10S,12R,13S,14R,15R,16S)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.220  -1.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.233  -0.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.764   0.811   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.778   1.994   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.309   3.439   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.826   3.702   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.323   4.622   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.805   4.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.819   5.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.350   6.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.867   7.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.854   6.068   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.282   1.074   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.813   2.520   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.268  -0.109   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.785   0.154   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.737  -1.554   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.253  -1.826   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.073  -0.788   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.723  -2.737   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.710  -3.919   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.192  -4.182   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.675  -4.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.144  -5.891   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.689  -3.262   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.968  -2.405   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.171  -3.525   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.029  -4.805   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.349  -6.187   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.207  -7.466   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.813  -6.290   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.185  -2.343   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.716  -0.897   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.730   0.286   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.212   0.023   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.681  -1.423   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.226   1.205   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.292   0.942   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.278   2.125   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.747   3.571   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.770   3.834   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.757   2.651   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.755  -2.915   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.452  -2.095   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.090  -2.814   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.031  -4.353   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.214  -1.994   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.858  -4.452   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.319  -4.394   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.639  -5.976   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.351  -4.829   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.169  -5.815   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    3   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20   22                                                       
CONECT   22   21   20   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32   51                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   43                                                  
CONECT   33   32    2   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   32   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   27   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₁₄

Average Mass

722.7400 Da

Monoisotopic Mass

722.25746 Da

IUPAC Name

(1S,3S,4R,6R,9R,10S,12R,13S,14R,15R,16S)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl benzoate

Traditional Name

(1S,3S,4R,6R,9R,10S,12R,13S,14R,15R,16S)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl benzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28+,31+,32-,35-,37-,38+/m0/s1

InChI Key

JFOILMZFESGPDU-AOFCAHJOSA-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 kansui	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.77	ChemAxon
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	212.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.51 m³·mol⁻¹	ChemAxon
Polarizability	71.11 Å³	ChemAxon
Number of Rings	5	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

24658453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575957

PDB ID

Not Available

ChEBI ID

177455

Good Scents ID

Not Available

References

General References

Wang S, Li J, Liu D, Yang T, Chen X, Li R: Ingenane and jatrophane-type diterpenoids from Euphorbia kansui with multidrug resistance reversal activity. Phytochemistry. 2021 Aug;188:112775. doi: 10.1016/j.phytochem.2021.112775. Epub 2021 May 18. [PubMed:34015626 ]
Ma H, Yang S, Lu H, Zhang Y: Bioassay-guided Separation of Anti-tumor Components from Euphorbia kansui by Means of Two-dimensional Preparative High Performance Liquid Chromatography and Real-time Cell Analysis. Anal Sci. 2016;32(5):581-6. doi: 10.2116/analsci.32.581. [PubMed:27169660 ]
Kazawa K, Kubo T, Akishita M, Ishii S: Long-term impact of the COVID-19 pandemic on facility- and home-dwelling people with dementia: Perspectives from professionals involved in dementia care. Geriatr Gerontol Int. 2022 Sep 6. doi: 10.1111/ggi.14465. [PubMed:36068077 ]
Okouchi T, Abe T, Araki S, Arai S, Iida T, Wang LY, Kitanaka S, Miyata S: Mechanism of proliferation arrest of embryonic cells of Xenopus by diterpene compounds. Bioorg Med Chem. 2005 Jun 1;13(11):3847-51. doi: 10.1016/j.bmc.2005.02.064. [PubMed:15863009 ]
Miyata S, Wang LY, Wang NL, Yao XS, Kitanaka S: Selective inhibition of the growth of cancer cells by diterpenes selected with embryonic cells of Xenopus. Cell Biol Int. 2004;28(3):179-84. doi: 10.1016/j.cellbi.2003.11.017. [PubMed:14984743 ]
LOTUS database [Link]

Showing NP-Card for (1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate (NP0191945)

MOL for NP0191945 ((1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D MOL for NP0191945 ((1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D SDF for NP0191945 ((1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D-SDF for NP0191945 ((1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

PDB for NP0191945 ((1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D PDB for NP0191945 ((1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

SMILES for NP0191945 ((1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

INCHI for NP0191945 ((1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

Structure for NP0191945 ((1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D Structure for NP0191945 ((1s,3s,4r,6r,9r,10s,12r,13s,14r,15r,16s)-1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)