NP-MRD: Showing NP-Card for Indaconitine (NP0050797)

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Record Information

Version

2.0

Created at

2022-04-27 22:07:22 UTC

Updated at

2022-04-27 22:07:23 UTC

NP-MRD ID

NP0050797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Indaconitine

Description

(1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,14R,16S,17S,18S)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-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. Indaconitine is found in Aconitum balfourii, Aconitum chasmanthum , Aconitum falconeri , Aconitum ferox , Aconitum hemslevanum Protiz var.pengshinese W.J.Zhang, Aconitum hemsleyanum, Aconitum hemsleyanum PRITZ, Aconitum karakolicum, Aconitum karakolicum Rap., Aconitum transsectum, Aconitum vilmorinianum and Aconitum violaceum . Based on a literature review very few articles have been published on (1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,14R,16S,17S,18S)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl benzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282200072D          

 45 51  0  0  1  0            999 V2000
   -1.5332   -1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2009   -1.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077   -1.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4745   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3558   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.9736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6599   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    0.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963   -1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3031   -1.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5610   -2.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5081   -2.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0508   -3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -3.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1926   -3.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -3.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -4.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -0.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5019   -0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5442    0.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -3.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -3.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -4.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -2.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  0  0  0  0
 11 36  1  6  0  0  0
 25 37  1  6  0  0  0
 24 38  1  1  0  0  0
 38 39  1  0  0  0  0
 13 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  1 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END


  Mrv1652304282200072D          

 45 51  0  0  1  0            999 V2000
   -1.5332   -1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.7742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2009   -1.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8077   -1.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4745   -0.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3558   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.9736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6599   -0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    0.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963   -1.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3031   -1.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5610   -2.4846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5081   -2.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0508   -3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -3.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -2.4748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1926   -3.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -2.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -3.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -4.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -1.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9980   -0.4617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5019   -0.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5442    0.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -3.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -3.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -4.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -2.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  0  0  0  0
 11 36  1  6  0  0  0
 25 37  1  6  0  0  0
 24 38  1  1  0  0  0
 38 39  1  0  0  0  0
 13 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  1 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050797

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26-,27-,28-,29-,31+,32+,33+,34+/m1/s1

> <INCHI_KEY>
PHDZNMWTZQPAEW-SYDIMYHQSA-N

> <FORMULA>
C34H47NO10

> <MOLECULAR_WEIGHT>
629.747

> <EXACT_MASS>
629.319996717

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.862  -3.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.146  -3.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.375  -3.189   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.508  -2.697   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.886  -1.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.664  -0.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.706  -1.817   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.099  -0.994   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.498   0.585   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.363   2.173   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.702  -1.462   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.913  -2.094   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.299  -3.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.914  -4.638   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.949  -4.777   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.095  -6.522   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.691  -7.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.801  -4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.360  -5.663   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.041  -4.893   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.000  -7.220   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.267  -8.173   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.859  -3.569   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.603  -2.182   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.596  -0.862   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.670  -0.413   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.749   1.181   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.528   2.573   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.068   2.594   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.740   3.896   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.201   3.876   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.413   5.199   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.165   6.543   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.705   6.563   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.492   5.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.726  -0.065   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.806   0.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.281  -2.058   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.385  -3.195   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.899  -5.232   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.928  -6.441   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.442  -6.163   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.411  -7.892   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.199  -4.543   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.023  -6.073   0.000  0.00  0.00           C+0
CONECT    1    2   44                                                       
CONECT    2    1    3    7   20                                             
CONECT    3    2    4   15                                                  
CONECT    4    3    5   11   18                                             
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12   36                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   23   40                                             
CONECT   14   13   15   18                                                  
CONECT   15   14    3   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   14    4   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19    2                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   13   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26   36   37                                             
CONECT   26   25   12   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   25   11                                                       
CONECT   37   25                                                            
CONECT   38   24   39                                                       
CONECT   39   38                                                            
CONECT   40   13   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    1   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3R,4R,5S,6S,8S,9R,10R,13R,14R,16S,17S,18S)-8-(Acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl benzoic acid	Generator

Chemical Formula

C₃₄H₄₇NO₁₀

Average Mass

629.7470 Da

Monoisotopic Mass

629.32000 Da

IUPAC Name

Not Available

Traditional Name

Not Available

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

InChI Identifier

InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26-,27-,28-,29-,31+,32+,33+,34+/m1/s1

InChI Key

PHDZNMWTZQPAEW-SYDIMYHQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum balfourii	LOTUS Database	35616633
Aconitum chasmanthum	Plant	KNApSAcK
Aconitum falconeri	Plant	KNApSAcK
Aconitum ferox	Plant	KNApSAcK
Aconitum hemslevanum Protiz var.pengshinese W.J.Zhang	Plant	KNApSAcK
Aconitum hemsleyanum	LOTUS Database	35616633
Aconitum hemsleyanum PRITZ	Plant	KNApSAcK
Aconitum karakolicum	LOTUS Database	35616633
Aconitum karakolicum Rap.	Plant	KNApSAcK
Aconitum transsectum	LOTUS Database	35616633
Aconitum vilmorinianum	LOTUS Database	35616633
Aconitum violaceum	Plant	KNApSAcK

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
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
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

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

162860970

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Indaconitine (NP0050797)

MOL for NP0050797 (Indaconitine)

3D MOL for NP0050797 (Indaconitine)

3D SDF for NP0050797 (Indaconitine)

3D-SDF for NP0050797 (Indaconitine)

PDB for NP0050797 (Indaconitine)

3D PDB for NP0050797 (Indaconitine)

SMILES for NP0050797 (Indaconitine)

INCHI for NP0050797 (Indaconitine)

Structure for NP0050797 (Indaconitine)

3D Structure for NP0050797 (Indaconitine)