NP-MRD: Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0213004)

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Record Information

Version

2.0

Created at

2022-09-05 11:50:47 UTC

Updated at

2022-09-05 11:50:48 UTC

NP-MRD ID

NP0213004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

Description

Transconitine B 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. (1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate is found in Aconitum transsectum. Based on a literature review very few articles have been published on Transconitine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213502D          

 48 54  0  0  1  0            999 V2000
   -0.2181    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    0.8884    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
   -1.1408   -1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3708   -3.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5428   -3.5094    0.0000 O   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
    1.3607   -2.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  1  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
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5167    0.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  1  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
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1879    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    1.3144    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
    4.5102   -0.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    0.5110    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
    4.2254   -1.6518    0.0000 O   0  0  0  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
    3.5346   -2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -3.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -3.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998   -2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -1.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173   -1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139   -3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -3.3255    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
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
  5 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 18  1  6  0  0  0
 21 22  1  0  0  0  0
 22  3  1  6  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 35 34  1  1  0  0  0
 16 35  1  0  0  0  0
 36 35  1  1  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 41 48  1  0  0  0  0
M  END

     RDKit          3D

 97103  0  0  0  0  0  0  0  0999 V2000
   -3.9286    0.7672    3.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    0.8917    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673   -0.1721    1.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -0.1584    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668   -0.9446   -0.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9071   -0.4611   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927    0.8651   -1.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    1.0848   -2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330   -2.3890   -0.1530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0723   -2.4331    1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -3.3656   -0.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6899   -3.8086   -1.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -2.7157    0.8533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8910   -2.3769    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -3.1903    3.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -1.5708    0.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4846   -0.9720   -0.9686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8104    0.3430   -1.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5460    1.4104   -1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    1.9778   -2.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    0.6989    0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5951   -0.3712    1.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3954    0.4958   -0.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8081    1.5400   -0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323    2.8700   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    3.9449   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930    3.2793    0.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.6591    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -0.5195    1.7748 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1508   -0.2295    2.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2181   -1.9127   -0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
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 48 41  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  4 54  1  0
  4 55  1  0
  6 56  1  0
  6 57  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
 17 69  1  6
 18 70  1  6
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  1
 22 75  1  1
 35 88  1  6
 34 86  1  0
 34 87  1  0
 33 85  1  0
 37 90  1  6
 42 91  1  0
 43 92  1  0
 46 93  1  0
 46 94  1  0
 46 95  1  0
 47 96  1  0
 48 97  1  0
 36 89  1  6
 28 79  1  0
 28 80  1  0
 29 81  1  1
 31 82  1  0
 31 83  1  0
 31 84  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 13 65  1  1
 15 66  1  0
 15 67  1  0
 15 68  1  0
 11 63  1  1
 12 64  1  0
  9 61  1  6
 10 62  1  0
M  END


  Mrv1652309052213502D          

 48 54  0  0  1  0            999 V2000
   -0.2181    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443    0.8884    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
   -1.1408   -1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3708   -3.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5428   -3.5094    0.0000 O   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
    1.3607   -2.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  1  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
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5167    0.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  1  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
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1879    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    1.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    1.3144    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
    4.5102   -0.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    0.5110    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
    4.2254   -1.6518    0.0000 O   0  0  0  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
    3.5346   -2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -3.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -3.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998   -2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988   -1.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173   -1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139   -3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -3.3255    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
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
  5 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 18  1  6  0  0  0
 21 22  1  0  0  0  0
 22  3  1  6  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 35 34  1  1  0  0  0
 16 35  1  0  0  0  0
 36 35  1  1  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 41 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)C5=CC=C(OC)C=C5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@@H](OC)[C@H](O)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)26-25(45-6)23-27(36)35(26,30(46-7)24(38)28(32)39)20-13-33(41)21(44-5)14-34(23,48-17(2)37)22(20)29(33)47-31(40)18-9-11-19(43-4)12-10-18/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21+,22-,23+,24-,25+,26-,27-,28-,29-,30+,32-,33+,34-,35+/m1/s1

> <INCHI_KEY>
NGQFJGJYHKQJFM-OOHMBUEHSA-N

> <FORMULA>
C35H49NO12

> <MOLECULAR_WEIGHT>
675.772

> <EXACT_MASS>
675.325476022

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.53833998236018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14S,15R,16R,17S,18R)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_LOGP>
-0.7008916526666678

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.246478671906559

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.637941266420032

> <JCHEM_PKA_STRONGEST_BASIC>
9.732640848977066

> <JCHEM_POLAR_SURFACE_AREA>
162.68

> <JCHEM_REFRACTIVITY>
168.26789999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14S,15R,16R,17S,18R)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.407   3.299   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.829   1.658   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      -2.129  -3.632   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.744  -3.505   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.617  -4.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.692  -6.033   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.013  -6.551   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.540  -5.447   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.951  -7.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.965   0.429   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.627   0.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.084   1.346   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.017   2.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.396   4.029   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.548   2.454   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.419  -0.459   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.284   0.954   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.887  -3.083   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.598  -4.796   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.902  -5.824   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.681  -7.348   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.333  -5.254   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.554  -3.730   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.985  -3.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.194  -4.113   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.624  -3.543   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.846  -2.019   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.973  -5.637   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.542  -6.208   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   17                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   22   35                                             
CONECT   17   16    5   18                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21    3   16                                                  
CONECT   23   21   24   28   36                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34   37                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   16   36                                                  
CONECT   36   35   23   37                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48                                                       
CONECT   48   47   41                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₉NO₁₂

Average Mass

675.7720 Da

Monoisotopic Mass

675.32548 Da

IUPAC Name

(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14S,15R,16R,17S,18R)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)C5=CC=C(OC)C=C5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@@H](OC)[C@H](O)[C@H]2O

InChI Identifier

InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)26-25(45-6)23-27(36)35(26,30(46-7)24(38)28(32)39)20-13-33(41)21(44-5)14-34(23,48-17(2)37)22(20)29(33)47-31(40)18-9-11-19(43-4)12-10-18/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21+,22-,23+,24-,25+,26-,27-,28-,29-,30+,32-,33+,34-,35+/m1/s1

InChI Key

NGQFJGJYHKQJFM-OOHMBUEHSA-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
Aconitum transsectum	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
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Azepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Piperidine
Tertiary alcohol
Cyclic alcohol
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Polyol
Ether
Azacycle
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Amine
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
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	-0.7	ChemAxon
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	9.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	162.68 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.27 m³·mol⁻¹	ChemAxon
Polarizability	71.54 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

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

101939155

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0213004)

MOL for NP0213004 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D MOL for NP0213004 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D SDF for NP0213004 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D-SDF for NP0213004 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

PDB for NP0213004 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D PDB for NP0213004 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

SMILES for NP0213004 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

INCHI for NP0213004 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

Structure for NP0213004 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D Structure for NP0213004 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14s,15r,16r,17s,18r)-8-(acetyloxy)-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)