NP-MRD: Showing NP-Card for (1s,2r,3r,4r,5s,6s,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate (NP0200891)

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Record Information

Version

2.0

Created at

2022-09-04 19:49:52 UTC

Updated at

2022-09-04 19:49:52 UTC

NP-MRD ID

NP0200891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1S,2R,3R,4R,5S,6S,8S,9R,16S,17R,18S)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-14-en-4-yl 4-methoxybenzoate 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. Based on a literature review very few articles have been published on (1S,2R,3R,4R,5S,6S,8S,9R,16S,17R,18S)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-14-en-4-yl 4-methoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221492D          

 46 52  0  0  1  0            999 V2000
   -0.2688    1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    0.8680    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  0  0  0  0  0  0  0  0  0  0
   -1.0859   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -2.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -3.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5157   -2.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -3.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2286   -0.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  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
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  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  3 15  1  0  0  0  0
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  5 20  1  0  0  0  0
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 21 34  1  0  0  0  0
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 39 46  1  0  0  0  0
M  END

     RDKit          3D

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 34 85  1  1
 22 73  1  0
 22 74  1  0
 19 69  1  6
 21 70  1  0
 21 71  1  0
 21 72  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 28 78  1  6
 29 79  1  6
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  1
 33 84  1  6
M  END


  Mrv1652309042221492D          

 46 52  0  0  1  0            999 V2000
   -0.2688    1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    0.8680    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  0  0  0  0  0  0  0  0  0  0
   -1.0859   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -2.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -3.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5157   -2.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -3.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4715    0.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1986    0.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    1.3297    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
    4.4913   -0.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.5397    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
    4.2266   -1.6231    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
    3.5540   -2.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -3.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1290   -1.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -2.8794    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
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
  3 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 17  1  1  0  0  0
  5 20  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 14 33  1  0  0  0  0
 34 33  1  1  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 39 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC)C=C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=C(OC)C=C7)[C@@H]5[C@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@@H](OC)[C@H]23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C35H47NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-14,22-30,39H,8,15-18H2,1-7H3/t22-,23+,24+,25-,26+,27-,28-,29?,30-,32?,33+,34+,35+/m1/s1

> <INCHI_KEY>
LMEGTVYLQDXSHB-SYAMPZBRSA-N

> <FORMULA>
C35H47NO10

> <MOLECULAR_WEIGHT>
641.758

> <EXACT_MASS>
641.319996717

> <ALOGPS_LOGP>
2.92

> <ALOGPS_LOGS>
-4.53

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.502   3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.825   1.620   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      -2.027  -3.727   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.767  -5.122   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.950  -6.427   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  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.829  -5.361   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.573  -6.942   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.880   0.460   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.570   0.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.104   1.383   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.046   2.656   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.432   4.068   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.576   2.482   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.384  -0.417   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.216   1.007   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.890  -3.030   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.634  -4.660   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.040  -5.432   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.072  -6.971   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.357  -4.634   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.324  -3.094   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.641  -2.296   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.990  -3.037   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.307  -2.239   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.275  -0.699   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.023  -4.577   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.706  -5.375   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   20                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   20   33                                             
CONECT   15   14    3   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17    5   14                                                  
CONECT   21   16   22   26   34                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32   35                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   14   34                                                  
CONECT   34   33   21   35                                                  
CONECT   35   34   30   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   39                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₅H₄₇NO₁₀

Average Mass

641.7580 Da

Monoisotopic Mass

641.32000 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC)C=C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=C(OC)C=C7)[C@@H]5[C@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@@H](OC)[C@H]23)C14

InChI Identifier

InChI=1S/C35H47NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-14,22-30,39H,8,15-18H2,1-7H3/t22-,23+,24+,25-,26+,27-,28-,29?,30-,32?,33+,34+,35+/m1/s1

InChI Key

LMEGTVYLQDXSHB-SYAMPZBRSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
P-methoxybenzoic acid or derivatives
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Azepane
Alkyl aryl ether
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
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

163195279

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,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate (NP0200891)

MOL for NP0200891 ((1s,2r,3r,4r,5s,6s,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

3D MOL for NP0200891 ((1s,2r,3r,4r,5s,6s,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

3D SDF for NP0200891 ((1s,2r,3r,4r,5s,6s,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

3D-SDF for NP0200891 ((1s,2r,3r,4r,5s,6s,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

PDB for NP0200891 ((1s,2r,3r,4r,5s,6s,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

3D PDB for NP0200891 ((1s,2r,3r,4r,5s,6s,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

SMILES for NP0200891 ((1s,2r,3r,4r,5s,6s,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

INCHI for NP0200891 ((1s,2r,3r,4r,5s,6s,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

Structure for NP0200891 ((1s,2r,3r,4r,5s,6s,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)

3D Structure for NP0200891 ((1s,2r,3r,4r,5s,6s,8s,9r,16s,17r,18s)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-14-en-4-yl 4-methoxybenzoate)