NP-MRD: Showing NP-Card for 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 (NP0237522)

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Record Information

Version

2.0

Created at

2022-09-06 20:41:15 UTC

Updated at

2022-09-06 20:41:15 UTC

NP-MRD ID

NP0237522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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. 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 brachypodum, Aconitum brunneum, Aconitum carmichaelii, Aconitum chasmanthum, Aconitum jaluense, Aconitum japonicum, Aconitum karakolicum, Aconitum nagarum, Aconitum napellus, Aconitum polyschistum and Thalictrum minus. Aconitine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504302D          

 46 52  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004161504302D          

 46 52  0  0  0  0            999 V2000
    0.8614   -3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    0.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    1.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -2.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -1.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    1.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.1774    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  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
  5 34  1  0  0  0  0
 15 34  1  0  0  0  0
 30 35  1  0  0  0  0
  3 35  1  0  0  0  0
 15 35  1  0  0  0  0
 25 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  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>
NP0237522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)C(OC(=O)C5=CC=CC=C5)C1C4(OC(C)=O)C(O)C3OC)C(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

> <INCHI_KEY>
XFSBVAOIAHNAPC-UHFFFAOYSA-N

> <FORMULA>
C34H47NO11

> <MOLECULAR_WEIGHT>
645.746

> <EXACT_MASS>
645.314911337

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.56822857960262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
-0.5432203869999994

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.231196967031938

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.534224076031425

> <JCHEM_PKA_STRONGEST_BASIC>
9.736653457313482

> <JCHEM_POLAR_SURFACE_AREA>
153.45000000000002

> <JCHEM_REFRACTIVITY>
161.80469999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.608  -6.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.194  -4.720   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.161   0.511   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.756   0.311   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.686   1.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.074   2.864   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.900   2.253   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.690   3.893   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.876  -0.468   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.352  -2.668   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.209  -4.013   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.368  -4.640   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.108  -4.445   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.898  -5.459   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.164  -6.976   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.451  -4.932   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.036  -3.533   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.637  -3.855   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.673   1.456   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.165   2.111   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.334   3.642   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.406   1.199   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.817   1.818   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.058   0.907   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.889  -0.624   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.479  -1.243   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.237  -0.331   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   34                                             
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   34   35                                             
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   37                                             
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30   36                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31    5   15                                                  
CONECT   35   30    3   15                                                  
CONECT   36   25   16   37                                                  
CONECT   37   36   18   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
Acetylbenzoyl aconine	MeSH
Acetylbenzoylaconine	MeSH
Acetylbenzoyl-aconine	MeSH
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 benzoic acid	Generator
8-(Acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl benzoic acid	Generator

Chemical Formula

C₃₄H₄₇NO₁₁

Average Mass

645.7460 Da

Monoisotopic Mass

645.31491 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)C(OC(=O)C5=CC=CC=C5)C1C4(OC(C)=O)C(O)C3OC)C(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

InChI Key

XFSBVAOIAHNAPC-UHFFFAOYSA-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 brachypodum	LOTUS Database	35616633
Aconitum brunneum	LOTUS Database	35616633
Aconitum carmichaelii	LOTUS Database	35616633
Aconitum chasmanthum	LOTUS Database	35616633
Aconitum jaluense	LOTUS Database	35616633
Aconitum japonicum	LOTUS Database	35616633
Aconitum karakolicum	LOTUS Database	35616633
Aconitum nagarum	LOTUS Database	35616633
Aconitum napellus	LOTUS Database	35616633
Aconitum polyschistum	LOTUS Database	35616633
Thalictrum minus	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
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Piperidine
Benzenoid
Cyclic alcohol
Tertiary alcohol
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Dialkyl ether
Ether
Organopnictogen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.68	ALOGPS
logP	-0.54	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	9.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.8 m³·mol⁻¹	ChemAxon
Polarizability	67.57 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aconitine

METLIN ID

Not Available

PubChem Compound

2012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 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 (NP0237522)

MOL for NP0237522 (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 NP0237522 (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 NP0237522 (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 NP0237522 (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 NP0237522 (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 NP0237522 (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 NP0237522 (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 NP0237522 (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 NP0237522 (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 NP0237522 (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)