NP-MRD: Showing NP-Card for 8-(acetyloxy)-5,7,14-trihydroxy-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 (NP0258116)

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Record Information

Version

2.0

Created at

2022-09-07 23:26:04 UTC

Updated at

2022-09-07 23:26:04 UTC

NP-MRD ID

NP0258116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-(acetyloxy)-5,7,14-trihydroxy-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

Description

Mesaconitine 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 a very strong basic compound (based on its pKa). 8-(acetyloxy)-5,7,14-trihydroxy-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 is found in Aconitum firmum, Aconitum jaluense, Aconitum japonicum and Aconitum napellus. Mesaconitine is a potentially toxic compound.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 08291401002D          

 45 51  0  0  0  0            999 V2000
    3.0354    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    4.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5829    3.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  2  0  0  0  0
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 45 16  1  0  0  0  0
 45 33  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 08291401002D          

 45 51  0  0  0  0            999 V2000
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   -0.8798    3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    3.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    4.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    3.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    2.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    3.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    4.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    3.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176    3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    3.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    3.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    2.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    0.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    3.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 16  1  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 27 21  1  0  0  0  0
 28 26  1  0  0  0  0
 29 17  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 13  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 18  1  0  0  0  0
 32 20  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 21  1  0  0  0  0
 33 22  1  0  0  0  0
 33 26  1  0  0  0  0
 34  2  1  0  0  0  0
 34 14  1  0  0  0  0
 34 25  1  0  0  0  0
 35 16  2  0  0  0  0
 36 19  1  0  0  0  0
 37 26  1  0  0  0  0
 38 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40  3  1  0  0  0  0
 40 15  1  0  0  0  0
 41  4  1  0  0  0  0
 41 20  1  0  0  0  0
 42  5  1  0  0  0  0
 42 23  1  0  0  0  0
 43  6  1  0  0  0  0
 43 28  1  0  0  0  0
 44 27  1  0  0  0  0
 44 29  1  0  0  0  0
 45 16  1  0  0  0  0
 45 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC12CN(C)C3C4C(OC)C1C3(C1CC3(O)C(OC(=O)C5=CC=CC=C5)C1C4(OC(C)=O)C(O)C3OC)C(CC2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3

> <INCHI_KEY>
XUHJBXVYNBQQBD-UHFFFAOYSA-N

> <FORMULA>
C33H45NO11

> <MOLECULAR_WEIGHT>
631.7105

> <EXACT_MASS>
631.299261287

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.00629621938573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(acetyloxy)-5,7,14-trihydroxy-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

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
-0.9000283416666659

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.231153853047832

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.534043153318308

> <JCHEM_PKA_STRONGEST_BASIC>
9.56624687056673

> <JCHEM_POLAR_SURFACE_AREA>
153.45

> <JCHEM_REFRACTIVITY>
157.05610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(acetyloxy)-5,7,14-trihydroxy-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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0       5.666   9.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.313   7.579   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.004  -0.031   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.535   8.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.642   5.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.421   5.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.751  -4.891   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.291  -4.848   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.945  -3.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.024  -3.494   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.678  -2.224   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.825   3.648   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.261   1.686   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.216   4.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.311   1.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.851   8.471   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.217  -2.182   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.953   2.896   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173   4.715   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.830   4.778   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.061   3.741   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.519   5.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.756   5.037   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.573   3.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.314   5.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.794   5.412   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.092   2.266   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.787   4.151   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.950  -0.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.065   3.213   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.024   2.677   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.470   3.929   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.184   5.264   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.187   5.958   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       3.312   8.523   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.695   5.999   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.873   6.681   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.489  -0.785   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.376   1.617   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.465   0.028   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.152   6.861   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.102   6.250   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.498   4.306   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.079   0.590   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.624   7.018   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   34                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   17                                                       
CONECT   11    9   17                                                       
CONECT   12   19   20                                                       
CONECT   13   18   31                                                       
CONECT   14   30   34                                                       
CONECT   15   30   40                                                       
CONECT   16    1   35   45                                                  
CONECT   17   10   11   29                                                  
CONECT   18   13   21   32                                                  
CONECT   19   12   30   36                                                  
CONECT   20   12   32   41                                                  
CONECT   21   18   27   33                                                  
CONECT   22   23   25   33                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   30   32                                                  
CONECT   25   22   32   34                                                  
CONECT   26   28   33   37                                                  
CONECT   27   21   31   44                                                  
CONECT   28   26   31   43                                                  
CONECT   29   17   38   44                                                  
CONECT   30   14   15   19   24                                             
CONECT   31   13   27   28   39                                             
CONECT   32   18   20   24   25                                             
CONECT   33   21   22   26   45                                             
CONECT   34    2   14   25                                                  
CONECT   35   16                                                            
CONECT   36   19                                                            
CONECT   37   26                                                            
CONECT   38   29                                                            
CONECT   39   31                                                            
CONECT   40    3   15                                                       
CONECT   41    4   20                                                       
CONECT   42    5   23                                                       
CONECT   43    6   28                                                       
CONECT   44   27   29                                                       
CONECT   45   16   33                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
Mesaconitine hydrobromide, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-isomer OF mesaconitine	MeSH
N-Desethyl-N-methylaconitine	MeSH

Chemical Formula

C₃₃H₄₅NO₁₁

Average Mass

631.7105 Da

Monoisotopic Mass

631.29926 Da

IUPAC Name

8-(acetyloxy)-5,7,14-trihydroxy-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

Traditional Name

8-(acetyloxy)-5,7,14-trihydroxy-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

CAS Registry Number

Not Available

SMILES

COCC12CN(C)C3C4C(OC)C1C3(C1CC3(O)C(OC(=O)C5=CC=CC=C5)C1C4(OC(C)=O)C(O)C3OC)C(CC2O)OC

InChI Identifier

InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3

InChI Key

XUHJBXVYNBQQBD-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 firmum	LOTUS Database	35616633
Aconitum jaluense	LOTUS Database	35616633
Aconitum japonicum	LOTUS Database	35616633
Aconitum napellus	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	1.37	ALOGPS
logP	-0.9	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	9.57	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	10	ChemAxon
Refractivity	157.06 m³·mol⁻¹	ChemAxon
Polarizability	66.01 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

Not Available

METLIN ID

Not Available

PubChem Compound

416228

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)-5,7,14-trihydroxy-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 (NP0258116)

MOL for NP0258116 (8-(acetyloxy)-5,7,14-trihydroxy-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)

3D MOL for NP0258116 (8-(acetyloxy)-5,7,14-trihydroxy-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)

3D SDF for NP0258116 (8-(acetyloxy)-5,7,14-trihydroxy-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)

3D-SDF for NP0258116 (8-(acetyloxy)-5,7,14-trihydroxy-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)

PDB for NP0258116 (8-(acetyloxy)-5,7,14-trihydroxy-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)

3D PDB for NP0258116 (8-(acetyloxy)-5,7,14-trihydroxy-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)

SMILES for NP0258116 (8-(acetyloxy)-5,7,14-trihydroxy-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)

INCHI for NP0258116 (8-(acetyloxy)-5,7,14-trihydroxy-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 for NP0258116 (8-(acetyloxy)-5,7,14-trihydroxy-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)

3D Structure for NP0258116 (8-(acetyloxy)-5,7,14-trihydroxy-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)