NP-MRD: Showing NP-Card for {4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0153296)

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Record Information

Version

2.0

Created at

2022-09-02 09:55:33 UTC

Updated at

2022-09-02 09:55:33 UTC

NP-MRD ID

NP0153296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate

Description

{4,8,9-Trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate 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. {4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate is found in Delphinium macrocentrum. Based on a literature review very few articles have been published on {4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211552D          

 50 57  0  0  0  0            999 V2000
   -0.1537   -4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    0.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520    1.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    0.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    2.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373    3.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    3.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    1.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -1.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477   -1.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -2.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    0.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -2.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -2.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
  6 49  1  0  0  0  0
 31 49  1  0  0  0  0
 44 50  1  0  0  0  0
  4 50  1  0  0  0  0
 31 50  1  0  0  0  0
M  END

     RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
    0.3936   -1.5729    4.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -0.7712    4.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0555    0.3513    3.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    0.0442    1.8470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.3817    1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -0.2394   -0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9117   -3.4845    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1427   -3.8642    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -2.6519    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765   -1.8131    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9321   -0.5649   -0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -0.2880   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   -1.0900   -2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801    1.0493   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    1.5331   -0.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7727    3.0141   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    3.6789   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    0.7185    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.0660    1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    0.9619   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    2.1904   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    2.2338    0.0247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6401    3.4708    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664    4.1900    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5380    1.6796   -0.9831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7747    1.1982   -0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2273   -1.4709    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.5464    1.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2774   -1.1880   -0.3559 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1194   -3.4893   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9611   -1.1202   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9260   -4.4653    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9360   -1.6737   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5159   -4.2712    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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 49100  1  0
 49101  1  0
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 46 97  1  1
M  END


  Mrv1652309022211552D          

 50 57  0  0  0  0            999 V2000
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   -0.4520    1.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9277    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    1.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -1.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477   -1.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -2.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037    0.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822   -2.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082   -1.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -2.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
  6 49  1  0  0  0  0
 31 49  1  0  0  0  0
 44 50  1  0  0  0  0
  4 50  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CC(CC)C3=O)CCC(OC)C34C5CC6C(O)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C38H52N2O10/c1-6-14-39-18-35(19-50-33(44)21-10-8-9-11-24(21)40-27(41)15-20(7-2)32(40)43)13-12-26(48-4)37-23-16-22-25(47-3)17-36(45,28(23)29(22)42)38(46,34(37)39)31(49-5)30(35)37/h8-11,20,22-23,25-26,28-31,34,42,45-46H,6-7,12-19H2,1-5H3

> <INCHI_KEY>
NNJLQFGHDVXBQL-UHFFFAOYSA-N

> <FORMULA>
C38H52N2O10

> <MOLECULAR_WEIGHT>
696.838

> <EXACT_MASS>
696.362195882

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
75.18899957932426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
0.8421576976666664

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.88422281961558

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.232148617918664

> <JCHEM_PKA_STRONGEST_BASIC>
9.952114264445973

> <JCHEM_POLAR_SURFACE_AREA>
155.3

> <JCHEM_REFRACTIVITY>
179.98299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.287  -7.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.906  -6.388   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.002  -4.704   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.216   0.993   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.844   2.173   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.425   2.099   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.550   0.942   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.014   3.562   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.173   4.853   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.870   6.226   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.407   6.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.248   5.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.552   3.646   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.393   2.356   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -4.843   0.917   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.559  -0.230   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.042  -0.050   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.332   0.791   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.770   0.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.014  -1.279   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.931   2.278   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.274   3.111   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.640   2.263   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.622   3.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.394  -2.324   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.289  -3.635   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.375  -4.376   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.967   0.925   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.260  -4.786   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.949  -3.474   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.756  -3.744   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26   49                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   17   25                                                  
CONECT   25   24                                                            
CONECT   26    6   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   49   50                                             
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41   44                                             
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41   34   43                                                  
CONECT   43   42                                                            
CONECT   44   39   45   46   50                                             
CONECT   45   44                                                            
CONECT   46   44   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46    6   31                                                  
CONECT   50   44    4   31                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Value	Source
{4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoic acid	Generator

Chemical Formula

C₃₈H₅₂N₂O₁₀

Average Mass

696.8380 Da

Monoisotopic Mass

696.36220 Da

IUPAC Name

{4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate

Traditional Name

{4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate

CAS Registry Number

Not Available

SMILES

CCCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CC(CC)C3=O)CCC(OC)C34C5CC6C(O)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

InChI Identifier

InChI=1S/C38H52N2O10/c1-6-14-39-18-35(19-50-33(44)21-10-8-9-11-24(21)40-27(41)15-20(7-2)32(40)43)13-12-26(48-4)37-23-16-22-25(47-3)17-36(45,28(23)29(22)42)38(46,34(37)39)31(49-5)30(35)37/h8-11,20,22-23,25-26,28-31,34,42,45-46H,6-7,12-19H2,1-5H3

InChI Key

NNJLQFGHDVXBQL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Delphinium macrocentrum	LOTUS Database	35616633

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
1-phenylpyrrolidine
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
2-pyrrolidone
Pyrrolidone
Piperidine
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Tertiary alcohol
Pyrrolidine
Pyrrole
Dicarboximide
Cyclic alcohol
Carboxylic acid imide
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactam
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	1.94	ALOGPS
logP	0.84	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	9.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	179.98 m³·mol⁻¹	ChemAxon
Polarizability	75.19 Å³	ChemAxon
Number of Rings	8	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

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

163061017

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate (NP0153296)

MOL for NP0153296 ({4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D MOL for NP0153296 ({4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D SDF for NP0153296 ({4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D-SDF for NP0153296 ({4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate)

PDB for NP0153296 ({4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D PDB for NP0153296 ({4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate)

SMILES for NP0153296 ({4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate)

INCHI for NP0153296 ({4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate)

Structure for NP0153296 ({4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate)

3D Structure for NP0153296 ({4,8,9-trihydroxy-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)benzoate)