NP-MRD: Showing NP-Card for Mesaconitine (NP0050804)

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Record Information

Version

2.0

Created at

2022-04-27 22:08:08 UTC

Updated at

2022-04-27 22:08:08 UTC

NP-MRD ID

NP0050804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mesaconitine

Description

(1S,2R,3R,4R,5R,6S,7S,8S,9R,10R,13S,16S,17R,18S)-8-(acetyloxy)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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. Mesaconitine is found in Aconitum altaicum, Aconitum calliantum, Aconitum carmichaeli Debx , Aconitum carmichaelii, Aconitum czekanovskyi, Aconitum faurei, Aconitum firmum, Aconitum grossedentatum, Aconitum hakusanense Nakai, Aconitum ibukiense Nakai, Aconitum jaluense, Aconitum japonicum, Aconitum kamtschaticum, Aconitum kusnezoffii , Aconitum leucostomum, Aconitum makchangense, Aconitum mandschuricum, Aconitum manshuricum, Aconitum napellus , Aconitum napiforme, Aconitum tortuosum, Aconitum variegatum, Aconitum zuccarini and Liriodendron tulipifera. Based on a literature review very few articles have been published on (1S,2R,3R,4R,5R,6S,7S,8S,9R,10R,13S,16S,17R,18S)-8-(acetyloxy)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl benzoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282200082D          

 44 50  0  0  1  0            999 V2000
   -1.5370   -1.7758    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  0  0  0  0  0  0  0  0  0  0
    0.2166    0.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    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
   -0.1749   -3.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -3.8035    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
    0.6650   -3.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.9117    0.0000 C   0  0  2  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
    2.5918    0.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    2.8137    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
    3.6711    0.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -4.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -1.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -1.7596    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
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
  4 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
  3 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 28 33  1  0  0  0  0
 23 34  1  0  0  0  0
 10 34  1  6  0  0  0
 23 35  1  6  0  0  0
 22 36  1  1  0  0  0
 36 37  1  0  0  0  0
 21 38  1  6  0  0  0
 12 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  1 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END


  Mrv1652304282200082D          

 44 50  0  0  1  0            999 V2000
   -1.5370   -1.7758    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  0  0  0  0  0  0  0  0  0  0
    0.2166    0.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    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
   -0.1749   -3.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -3.8035    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
    0.6650   -3.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -1.9117    0.0000 C   0  0  2  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
    2.5918    0.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    1.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    2.8137    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
    3.6711    0.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -2.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -4.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -1.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0303   -1.7596    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
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
  4 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
  3 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 28 33  1  0  0  0  0
 23 34  1  0  0  0  0
 10 34  1  6  0  0  0
 23 35  1  6  0  0  0
 22 36  1  1  0  0  0
 36 37  1  0  0  0  0
 21 38  1  6  0  0  0
 12 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
  1 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=CC=C7)[C@@H]5[C@](OC(C)=O)([C@@H]([C@@H](OC)[C@H]13)[C@H]4N(C)C2)[C@@H](O)[C@@H]6OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30+,31-,32+,33+/m1/s1

> <INCHI_KEY>
FIDOCHXHMJHKRW-AAFLAXEVSA-N

> <FORMULA>
C33H45NO10

> <MOLECULAR_WEIGHT>
615.72

> <EXACT_MASS>
615.304346653

$$$$

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      -2.869  -3.315   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       0.404   0.582   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.302   2.173   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.702  -1.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.913  -2.094   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.299  -3.628   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.914  -4.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.949  -4.777   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.326  -6.347   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.798  -7.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.801  -4.620   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.360  -5.663   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.041  -4.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.241  -7.098   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.859  -3.569   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.603  -2.182   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.596  -0.862   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.670  -0.413   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.838   1.196   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.590   2.586   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.130   2.628   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.784   3.898   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.245   3.856   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.439   5.168   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.172   6.522   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.711   6.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.517   5.252   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.726  -0.065   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.853   0.261   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.261  -2.038   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.308  -3.230   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.116  -4.673   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.733  -5.299   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.995  -6.716   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.823  -8.015   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.457  -6.784   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.334  -2.496   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.657  -3.285   0.000  0.00  0.00           C+0
CONECT    1    2   43                                                       
CONECT    2    1    3    7   19                                             
CONECT    3    2    4   14                                                  
CONECT    4    3    5   10   17                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11   34                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   21   39                                             
CONECT   13   12   14   17                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   13    4   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18    2                                                       
CONECT   20   18                                                            
CONECT   21   12   22   38                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24   34   35                                             
CONECT   24   23   11   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   23   10                                                       
CONECT   35   23                                                            
CONECT   36   22   37                                                       
CONECT   37   36                                                            
CONECT   38   21                                                            
CONECT   39   12   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    1   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3R,4R,5R,6S,7S,8S,9R,10R,13S,16S,17R,18S)-8-(Acetyloxy)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl benzoic acid	Generator

Chemical Formula

C₃₃H₄₅NO₁₀

Average Mass

615.7200 Da

Monoisotopic Mass

615.30435 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=CC=C7)[C@@H]5[C@](OC(C)=O)([C@@H]([C@@H](OC)[C@H]13)[C@H]4N(C)C2)[C@@H](O)[C@@H]6OC

InChI Identifier

InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30+,31-,32+,33+/m1/s1

InChI Key

FIDOCHXHMJHKRW-AAFLAXEVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum altaicum	Plant	KNApSAcK
Aconitum calliantum	Plant	KNApSAcK
Aconitum carmichaeli Debx	Plant	KNApSAcK
Aconitum carmichaelii	LOTUS Database	35616633
Aconitum czekanovskyi	Plant	KNApSAcK
Aconitum faurei	Plant	KNApSAcK
Aconitum firmum	LOTUS Database	35616633
Aconitum grossedentatum	Plant	KNApSAcK
Aconitum hakusanense Nakai	Plant	KNApSAcK
Aconitum ibukiense Nakai	Plant	KNApSAcK
Aconitum jaluense	LOTUS Database	35616633
Aconitum japonicum	LOTUS Database	35616633
Aconitum kamtschaticum	Plant	KNApSAcK
Aconitum kusnezoffii	Plant	KNApSAcK
Aconitum leucostomum	Plant	KNApSAcK
Aconitum makchangense	Plant	KNApSAcK
Aconitum mandschuricum	Plant	KNApSAcK
Aconitum manshuricum	Plant	KNApSAcK
Aconitum napellus	Plant	KNApSAcK
Aconitum napiforme	LOTUS Database	35616633
Aconitum tortuosum	Plant	KNApSAcK
Aconitum variegatum	LOTUS Database	35616633
Aconitum zuccarini	Plant	KNApSAcK
Liriodendron tulipifera	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
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

163074000

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Mesaconitine (NP0050804)

MOL for NP0050804 (Mesaconitine)

3D MOL for NP0050804 (Mesaconitine)

3D SDF for NP0050804 (Mesaconitine)

3D-SDF for NP0050804 (Mesaconitine)

PDB for NP0050804 (Mesaconitine)

3D PDB for NP0050804 (Mesaconitine)

SMILES for NP0050804 (Mesaconitine)

INCHI for NP0050804 (Mesaconitine)

Structure for NP0050804 (Mesaconitine)

3D Structure for NP0050804 (Mesaconitine)