NP-MRD: Showing NP-Card for n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid (NP0311592)

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Record Information

Version

2.0

Created at

2022-09-11 07:41:16 UTC

Updated at

2022-09-11 07:41:16 UTC

NP-MRD ID

NP0311592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid

Description

14-Deacetyl-14-isobutyrylajadine belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid was first documented in 2004 (PMID: 15387663). Based on a literature review very few articles have been published on 14-Deacetyl-14-isobutyrylajadine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209412D          

 49 55  0  0  1  0            999 V2000
   -0.4491    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0910   -1.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -2.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -3.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -3.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -4.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -5.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802   -4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -4.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -3.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113   -4.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6081   -2.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -3.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3844    0.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5005    0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5581    0.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5504   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7066   -2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -1.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -3.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26  3  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 32 29  1  1  0  0  0
  5 32  1  0  0  0  0
 25 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  1  0  0  0
 25 41  1  0  0  0  0
 42 41  1  1  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -0.9094   -4.0603    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -3.5987    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -2.2014    0.3882 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -1.7089   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   -0.2191   -0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7230    0.3776   -1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -0.0591   -1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4019   -0.4650   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367   -1.3201   -2.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310   -1.9092   -2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7838   -1.6745   -1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596   -0.8279   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579   -0.2291   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    0.6452    0.8761 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725    1.7392    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1191    2.6705    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9423    2.0684   -0.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -0.0594    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -0.6982    2.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.0352    2.3130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3696   -0.2862    3.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.6789    4.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -0.0291    1.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6625   -1.3955    0.4654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1880   -1.0469   -0.9105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2852   -2.1429   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -0.0476   -1.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5002   -0.2920   -0.8925 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3981    0.9725   -0.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1493    3.6604   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9406    3.9932   -2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5331    1.6982   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -3.6316    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9129   -5.1823    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1492    1.4216   -2.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
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  5 20  1  0
 20 21  1  0
 21 22  1  0
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 42 93  1  6
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 28 76  1  0
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 31 78  1  0
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 32 81  1  6
 26 75  1  1
M  END


  Mrv1652309112209412D          

 49 55  0  0  1  0            999 V2000
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   -1.5236   -2.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7674   -3.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0113   -4.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6081   -2.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -3.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3844    0.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5005    0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5581    0.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5504   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7066   -2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -1.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -3.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26  3  1  6  0  0  0
 26 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
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 32 29  1  1  0  0  0
  5 32  1  0  0  0  0
 25 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  1  0  0  0
 25 41  1  0  0  0  0
 42 41  1  1  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC(=O)C3=CC=CC=C3N=C(C)O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C(C)C)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C37H52N2O10/c1-8-39-17-34(18-48-32(42)21-11-9-10-12-24(21)38-20(4)40)14-13-26(46-6)36-23-15-22-25(45-5)16-35(43,27(23)28(22)49-31(41)19(2)3)37(44,33(36)39)30(47-7)29(34)36/h9-12,19,22-23,25-30,33,43-44H,8,13-18H2,1-7H3,(H,38,40)/t22-,23-,25+,26+,27-,28+,29-,30+,33+,34+,35-,36+,37-/m1/s1

> <INCHI_KEY>
HSMSTEOBVIMRFO-HMZZHPSESA-N

> <FORMULA>
C37H52N2O10

> <MOLECULAR_WEIGHT>
684.827

> <EXACT_MASS>
684.362195882

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.35210486326179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid

> <JCHEM_LOGP>
-0.6619374242454862

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.21977332122534

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.294173225624407

> <JCHEM_PKA_STRONGEST_BASIC>
9.679646411700668

> <JCHEM_POLAR_SURFACE_AREA>
156.57999999999998

> <JCHEM_REFRACTIVITY>
179.35680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.838   3.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.999   1.599   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.182  -0.180   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.230  -1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.555  -2.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.036  -3.724   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.844  -5.095   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.086  -6.435   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.546  -6.449   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.868  -7.762   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.110  -9.102   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.892 -10.429   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.432 -10.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.190  -9.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.408  -7.748   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.166  -6.408   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -6.706  -6.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.464  -5.053   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.488  -7.721   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.002  -5.339   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.603  -6.898   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.584   1.685   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.934   0.437   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.630   0.462   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.775   1.119   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.494  -0.806   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.357   0.526   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.919  -4.304   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.586  -4.380   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.416  -3.084   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.294  -5.748   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.832  -5.819   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.463  -7.045   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20   32                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   32   41                                             
CONECT   26   25    3   27                                                  
CONECT   27   26   28   29   33                                             
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29    5   25                                                  
CONECT   33   27   34   35   42                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   25   42                                                  
CONECT   42   41   33   43                                                  
CONECT   43   42   39   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₂N₂O₁₀

Average Mass

684.8270 Da

Monoisotopic Mass

684.36220 Da

IUPAC Name

N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC(=O)C3=CC=CC=C3N=C(C)O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C(C)C)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C37H52N2O10/c1-8-39-17-34(18-48-32(42)21-11-9-10-12-24(21)38-20(4)40)14-13-26(46-6)36-23-15-22-25(45-5)16-35(43,27(23)28(22)49-31(41)19(2)3)37(44,33(36)39)30(47-7)29(34)36/h9-12,19,22-23,25-30,33,43-44H,8,13-18H2,1-7H3,(H,38,40)/t22-,23-,25+,26+,27-,28+,29-,30+,33+,34+,35-,36+,37-/m1/s1

InChI Key

HSMSTEOBVIMRFO-HMZZHPSESA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Acylaminobenzoic acid or derivatives
Acetanilide
Benzoate ester
Quinolidine
Benzoic acid or derivatives
N-acetylarylamine
Alkaloid or derivatives
Anilide
Benzoyl
N-arylamide
Azepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Piperidine
Benzenoid
Cyclic alcohol
Acetamide
Vinylogous amide
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
1,2-diol
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Ether
Azacycle
Organoheterocyclic compound
Dialkyl ether
Carboxylic acid derivative
Alcohol
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Organonitrogen compound
Organooxygen 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	-0.66	ChemAxon
pKa (Strongest Acidic)	5.29	ChemAxon
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	179.36 m³·mol⁻¹	ChemAxon
Polarizability	74.35 Å³	ChemAxon
Number of Rings	7	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

C00043157

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101006110

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shrestha PM, Katz A: Diterpenoid alkaloids from the roots of Delphinium scabriflorum. J Nat Prod. 2004 Sep;67(9):1574-6. doi: 10.1021/np0305066. [PubMed:15387663 ]
LOTUS database [Link]

Showing NP-Card for n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid (NP0311592)

MOL for NP0311592 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D MOL for NP0311592 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D SDF for NP0311592 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D-SDF for NP0311592 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

PDB for NP0311592 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D PDB for NP0311592 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

SMILES for NP0311592 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

INCHI for NP0311592 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

Structure for NP0311592 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)

3D Structure for NP0311592 (n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidic acid)