NP-MRD: Showing NP-Card for n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid (NP0158831)

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Record Information

Version

2.0

Created at

2022-09-02 16:29:16 UTC

Updated at

2022-09-02 16:29:16 UTC

NP-MRD ID

NP0158831

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid

Description

(+)-Buxapapillinine belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid is found in Buxus papillosa and Buxus sempervirens. n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid was first documented in 2006 (PMID: 17049575). Based on a literature review very few articles have been published on (+)-buxapapillinine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218292D          

 45 50  0  0  1  0            999 V2000
    0.8889   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -2.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -1.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -0.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3072   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    0.4378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1335    0.3845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5171   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    0.8474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7661    1.3586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6472    2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    1.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    1.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8515    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.8638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6876    1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    1.1775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1283    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.8178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9155    1.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -0.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8989   -0.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009   -1.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   -1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 21 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 25  1  6  0  0  0
  5 45  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    1.6072    0.6448    4.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    0.0878    3.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -1.1279    3.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    0.8842    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    0.3826    1.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8691    0.8329    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.2336    0.0248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0384   -0.3927    0.5364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1388    0.1503    1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112   -1.7080    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874   -1.2696    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    0.1762    0.3196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4912    0.7167   -0.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5375    0.6471    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0396    0.3585   -1.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8636   -0.8628   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.2443   -0.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1811   -0.6456   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    1.5796   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    1.4535   -1.4828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2443    0.4898   -2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    0.1566   -1.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2232   -0.4333   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -0.3522   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -1.3466   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -1.3559   -0.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9478   -2.4377   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -3.4472   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394   -4.5126   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -3.4477    1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0930    0.1928   -0.5096 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9638   -0.0932    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6796   -0.8259    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7394    1.0836   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0569    1.4889   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9821    1.1523   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0835    2.2855   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    1.5078    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1709    0.1026    5.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 48  1  0
 45 97  1  6
 24 77  1  0
 24 78  1  0
 21 76  1  6
 20 74  1  0
 20 75  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 26 79  1  0
 27 80  1  1
 30 81  1  0
 30 82  1  0
 30 83  1  0
 32 84  1  6
 35 85  1  0
 37 86  1  0
 38 87  1  0
 39 88  1  0
 40 89  1  0
 41 90  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 17 70  1  0
M  END


  Mrv1652309022218292D          

 45 50  0  0  1  0            999 V2000
    0.8889   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -2.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -1.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -0.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3072   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    0.4378    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1335    0.3845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5171   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    0.8474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7661    1.3586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6472    2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326    1.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    1.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8515    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    1.8638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6876    1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    1.1775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1283    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.8178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9155    1.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887   -0.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8989   -0.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009   -1.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   -1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 21 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 25  1  6  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4C(C[C@@]33O[C@H]3C[C@]12C)=C[C@@H](OC(C)=O)[C@H](N=C(O)C1=CC=CC=C1)C4(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H52N2O6/c1-21(39(8)9)26-15-16-35(6)29-18-27(43-22(2)40)31-25(19-37(29)30(45-37)20-36(26,35)7)17-28(44-23(3)41)32(34(31,4)5)38-33(42)24-13-11-10-12-14-24/h10-14,17,21,26-32H,15-16,18-20H2,1-9H3,(H,38,42)/t21-,26+,27-,28+,29-,30-,31-,32-,35-,36+,37+/m0/s1

> <INCHI_KEY>
QRARTDSIPPBUHA-LAQXXDHZSA-N

> <FORMULA>
C37H52N2O6

> <MOLECULAR_WEIGHT>
620.831

> <EXACT_MASS>
620.382537402

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.26886383705491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-5,9-bis(acetyloxy)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0^{1,18}.0^{3,8}.0^{12,16}]nonadec-3-en-6-yl]benzenecarboximidic acid

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
3.108668102823989

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.254768091807797

> <JCHEM_PKA_STRONGEST_BASIC>
10.303740482009054

> <JCHEM_POLAR_SURFACE_AREA>
100.96000000000001

> <JCHEM_REFRACTIVITY>
172.83529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-5,9-bis(acetyloxy)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0^{1,18}.0^{3,8}.0^{12,16}]nonadec-3-en-6-yl]benzenecarboximidic acid

> <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       1.659  -3.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.126  -3.475   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.454  -4.980   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.266  -2.439   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.938  -0.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.440  -0.577   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.786   0.817   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.249   0.718   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.965  -0.646   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.705  -0.491   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.150   0.043   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.088   1.582   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.297   2.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.075   4.060   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -4.728   1.966   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.936   2.921   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.950   0.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.606   1.999   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.589   3.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.077   3.379   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.613   3.479   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.150   3.579   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.468   2.198   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.973   2.526   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.167   1.553   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.508   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.834   1.527   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.176   2.283   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.191   3.823   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.532   4.580   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.865   4.606   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.819  -0.013   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       9.145  -0.797   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.129  -2.337   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.455  -3.120   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.788  -3.093   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.772  -4.633   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.431  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.105  -4.606   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.121  -3.066   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.462  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.477  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.455  -1.960   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.476  -1.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.152   0.013   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   10   18                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12    8   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   23                                                       
CONECT   23   22   21    7   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   32   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   25    5                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₂N₂O₆

Average Mass

620.8310 Da

Monoisotopic Mass

620.38254 Da

IUPAC Name

N-[(1R,5R,6R,8R,9S,11S,12S,15S,16R,18S)-5,9-bis(acetyloxy)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0^{1,18}.0^{3,8}.0^{12,16}]nonadec-3-en-6-yl]benzenecarboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4C(C[C@@]33O[C@H]3C[C@]12C)=C[C@@H](OC(C)=O)[C@H](N=C(O)C1=CC=CC=C1)C4(C)C)N(C)C

InChI Identifier

InChI=1S/C37H52N2O6/c1-21(39(8)9)26-15-16-35(6)29-18-27(43-22(2)40)31-25(19-37(29)30(45-37)20-36(26,35)7)17-28(44-23(3)41)32(34(31,4)5)38-33(42)24-13-11-10-12-14-24/h10-14,17,21,26-32H,15-16,18-20H2,1-9H3,(H,38,42)/t21-,26+,27-,28+,29-,30-,31-,32-,35-,36+,37+/m0/s1

InChI Key

QRARTDSIPPBUHA-LAQXXDHZSA-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
Buxus papillosa	LOTUS Database	35616633
Buxus sempervirens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Pinguisane sesquiterpenoid
Sesquiterpenoid
Benzamide
Benzoic acid or derivatives
Benzoyl
Oxepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Ether
Oxirane
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.92	ALOGPS
logP	3.11	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	8.25	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.84 m³·mol⁻¹	ChemAxon
Polarizability	71.27 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

10211363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21591143

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Babar ZU, Ata A, Meshkatalsadat MH: New bioactive steroidal alkaloids from Buxus hyrcana. Steroids. 2006 Dec;71(13-14):1045-51. doi: 10.1016/j.steroids.2006.09.002. Epub 2006 Oct 17. [PubMed:17049575 ]
LOTUS database [Link]

Showing NP-Card for n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid (NP0158831)

MOL for NP0158831 (n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid)

3D MOL for NP0158831 (n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid)

3D SDF for NP0158831 (n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid)

3D-SDF for NP0158831 (n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid)

PDB for NP0158831 (n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid)

3D PDB for NP0158831 (n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid)

SMILES for NP0158831 (n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid)

INCHI for NP0158831 (n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid)

Structure for NP0158831 (n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid)

3D Structure for NP0158831 (n-[(1r,5r,6r,8r,9s,11s,12s,15s,16r,18s)-5,9-bis(acetyloxy)-15-[(1s)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-19-oxapentacyclo[9.8.0.0¹,¹⁸.0³,⁸.0¹²,¹⁶]nonadec-3-en-6-yl]benzenecarboximidic acid)