NP-MRD: Showing NP-Card for (1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0177397)

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Record Information

Version

2.0

Created at

2022-09-03 15:13:52 UTC

Updated at

2022-09-03 15:13:52 UTC

NP-MRD ID

NP0177397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Description

Aconitine 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,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate is found in Aconitum baicalense, Aconitum carmichaelii, Aconitum chasmanthum, Aconitum ferox, Aconitum flavum, Aconitum jaluense, Aconitum japonicum, Aconitum karakolicum, Aconitum kusnezoffii, Aconitum liangshanicum, Aconitum napellus, Aconitum nasutum, Aconitum pendulum, Aconitum polyschistum, Aconitum soongaricum, Aconitum sungpanense, Aconitum variegatum, Aconitum volubile and Liriodendron tulipifera. (1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate was first documented in 2022 (PMID: 35973763). Based on a literature review a small amount of articles have been published on aconitine (PMID: 35989424) (PMID: 35949121) (PMID: 35934421) (PMID: 35915792).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217132D          

 46 52  0  0  1  0            999 V2000
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M  END

     RDKit          2D

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 35 86  1  6
 34 84  1  0
 34 85  1  0
 33 83  1  0
 37 88  1  6
 42 89  1  0
 43 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 36 87  1  6
 25 74  1  0
 25 75  1  0
 25 76  1  0
 27 77  1  6
 28 78  1  0
 29 79  1  1
 31 80  1  0
 31 81  1  0
 31 82  1  0
 12 63  1  6
 11 61  1  0
 11 62  1  0
  9 59  1  0
 10 60  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
M  END


  Mrv1652309032217132D          

 46 52  0  0  1  0            999 V2000
   -0.3841    1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975    0.8425    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
   -1.1283   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871   -1.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -2.5115    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
   -0.4771   -3.1871    0.0000 O   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
    1.3872   -2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -3.7940    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  2  0  0  0  0  0  0  0  0  0
   -0.5560    0.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    0.2875    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  1  0  0  0  0  0  0  0  0  0
    2.1234    0.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5632    1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    2.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4088    0.7712    0.0000 O   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
    4.5287   -0.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2123   -1.6903    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
    3.4824   -2.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096   -2.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -3.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -4.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -5.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -5.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -4.2118    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  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
  3 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 18  1  1  0  0  0
 15 21  1  0  0  0  0
  5 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 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  6  0  0  0
 32 34  1  0  0  0  0
 35 34  1  1  0  0  0
 15 35  1  0  0  0  0
 36 35  1  1  0  0  0
 22 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  2  0  0  0  0
 41 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@]3(O)[C@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](CC2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20?,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32+,33+,34-/m1/s1

> <INCHI_KEY>
XFSBVAOIAHNAPC-AYUVKHDASA-N

> <FORMULA>
C34H47NO11

> <MOLECULAR_WEIGHT>
645.746

> <EXACT_MASS>
645.314911337

> <ALOGPS_LOGP>
1.68

> <ALOGPS_LOGS>
-2.96

> <ALOGPS_SOLUBILITY>
7.07e-01 g/l

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.717   3.185   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.929   1.573   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      -2.106  -3.657   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.709  -3.459   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.637  -4.688   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      -0.891  -5.949   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  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.589  -5.545   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.248  -7.082   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.467   0.070   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      -1.038   0.346   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.646   0.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.964   1.358   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.918   2.539   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.409   2.231   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.406   3.999   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.363   1.440   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.454  -0.590   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.415   0.683   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       7.863  -3.155   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       6.500  -4.799   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.711  -5.841   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.165  -5.333   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.424  -7.354   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.591  -8.359   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.303  -9.872   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.850 -10.380   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.683  -9.375   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.970  -7.862   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   21   35                                             
CONECT   16   15    3   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   15    5                                                  
CONECT   22   17   23   27   36                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   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   15   36                                                  
CONECT   36   35   22   37                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Value	Source
Acetylbenzoylaconine	MeSH
Acetylbenzoyl aconine	MeSH
Acetylbenzoyl-aconine	MeSH

Chemical Formula

C₃₄H₄₇NO₁₁

Average Mass

645.7460 Da

Monoisotopic Mass

645.31491 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]4C1[C@@]3([C@@H]1C[C@]3(O)[C@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](CC2O)OC

InChI Identifier

InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20?,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32+,33+,34-/m1/s1

InChI Key

XFSBVAOIAHNAPC-AYUVKHDASA-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 baicalense	LOTUS Database	35616633
Aconitum carmichaelii	LOTUS Database	35616633
Aconitum chasmanthum	LOTUS Database	35616633
Aconitum ferox	LOTUS Database	35616633
Aconitum flavum	LOTUS Database	35616633
Aconitum jaluense	LOTUS Database	35616633
Aconitum japonicum	LOTUS Database	35616633
Aconitum karakolicum	LOTUS Database	35616633
Aconitum kusnezoffii	LOTUS Database	35616633
Aconitum liangshanicum	LOTUS Database	35616633
Aconitum napellus	LOTUS Database	35616633
Aconitum nasutum	LOTUS Database	35616633
Aconitum pendulum	LOTUS Database	35616633
Aconitum polyschistum	LOTUS Database	35616633
Aconitum soongaricum	LOTUS Database	35616633
Aconitum sungpanense	LOTUS Database	35616633
Aconitum variegatum	LOTUS Database	35616633
Aconitum volubile	LOTUS Database	35616633
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
Polyol
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

C00001611

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aconitine

METLIN ID

Not Available

PubChem Compound

139593379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Munkler P, Klatt N, Scherschel K, Kuklik P, Jungen C, Cavus E, Eickholt C, Christoph J, Lemoine MD, Christ T, Willems S, Riedel R, Kirchhof P, Meyer C: Repolarization indicates electrical instability in ventricular arrhythmia originating from papillary muscle. Europace. 2023 Feb 16;25(2):688-697. doi: 10.1093/europace/euac126. [PubMed:35989424 ]
Norris EJ, Bloomquist JR: Sodium channel-directed alkaloids synergize the mosquitocidal and neurophysiological effects of natural pyrethrins. Pestic Biochem Physiol. 2022 Aug;186:105171. doi: 10.1016/j.pestbp.2022.105171. Epub 2022 Jul 9. [PubMed:35973763 ]
Yilmaz G, Boz M, Iskit AB: The Effects of Lipopolysaccharide Derivatives in Rodent Models of Cardiac Arrhythmia. Anatol J Cardiol. 2022 Dec;26(12):886-892. doi: 10.5152/AnatolJCardiol.2022.1524. [PubMed:35949121 ]
Ren Z, Zhang H, Yang L, Wang Z, Xiong J, Zheng P, Wang J, Jiang H: Targeted preparation and recognition mechanism of broad-spectrum antibody specific to Aconitum alkaloids based on molecular modeling and its application in immunoassay. Anal Chim Acta. 2022 Aug 22;1222:340011. doi: 10.1016/j.aca.2022.340011. Epub 2022 May 30. [PubMed:35934421 ]
Yu T, Li Y, Yan M, Zhang Z, Yuan X, Li S: Mechanism of Danhong Injection in the Treatment of Arrhythmia Based on Network Pharmacology, Molecular Docking, and In Vitro Experiments. Biomed Res Int. 2022 Jul 23;2022:4336870. doi: 10.1155/2022/4336870. eCollection 2022. [PubMed:35915792 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0177397)

MOL for NP0177397 ((1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D MOL for NP0177397 ((1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D SDF for NP0177397 ((1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D-SDF for NP0177397 ((1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

PDB for NP0177397 ((1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D PDB for NP0177397 ((1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

SMILES for NP0177397 ((1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

INCHI for NP0177397 ((1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

Structure for NP0177397 ((1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D Structure for NP0177397 ((1s,2r,3r,4r,5s,6s,7s,8r,9r,13r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)