NP-MRD: Showing NP-Card for 4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate (NP0307919)

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Record Information

Version

2.0

Created at

2022-09-11 01:22:24 UTC

Updated at

2022-09-11 01:22:24 UTC

NP-MRD ID

NP0307919

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate

Description

4-Benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-14-yl acetate 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. 4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate is found in Aconitum polyschistum. 4-Benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-14-yl acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515162D          

 46 52  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 46 93  1  0
 42 88  1  6
 44 89  1  0
 44 90  1  0
 44 91  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
M  END


  Mrv1533004171515162D          

 46 52  0  0  0  0            999 V2000
   -0.2871    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    0.7779    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
   -1.1628   -1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -1.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -1.1819    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  0  0  0  0  0  0  0  0  0  0
    2.0621   -2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    0.6857    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
    3.3202    0.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -1.8327    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  0  0  0  0  0  0  0  0  0  0
    1.4907   -2.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -2.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -3.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -2.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   -4.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -3.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -3.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502   -4.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -4.3197    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 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
 17 20  1  0  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  0  0  0  0
 21 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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 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
 37 42  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307919

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC)C3C(OC)C4C1C3(C(CC2OC(C)=O)OC)C1(O)CC2(O)C(C1C4(O)C(O)C2OC)C(=O)C1=CC=CC=C1

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

> <INCHI_KEY>
GGHMHFVQNSKFFD-UHFFFAOYSA-N

> <FORMULA>
C34H47NO11

> <MOLECULAR_WEIGHT>
645.746

> <EXACT_MASS>
645.314911337

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.71101611334464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-2.3726172746255463

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.627213080169675

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.759275826984672

> <JCHEM_PKA_STRONGEST_BASIC>
8.746122529642623

> <JCHEM_POLAR_SURFACE_AREA>
164.45

> <JCHEM_REFRACTIVITY>
162.00869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.536   2.906   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.185   1.452   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      -2.171  -3.361   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.785  -3.480   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.651  -2.206   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       3.849  -4.783   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.359  -3.087   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      -0.864   0.465   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.505   0.302   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       4.300   1.280   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.198   1.567   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.445  -0.629   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.145   0.787   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.806  -3.421   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.783  -4.634   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.282  -4.861   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.911  -6.004   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.638  -5.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.003  -5.012   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.302  -5.838   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.236  -7.377   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.871  -8.089   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.571  -7.262   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.411  -5.704   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.422  -7.303   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.094  -8.082   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.761  -8.063   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   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   20   31                                             
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   23   33                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30   34                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   14   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   21   34                                                  
CONECT   34   33   28   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43    9   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Value	Source
4-Benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-14-yl acetic acid	Generator
4-Benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₇NO₁₁

Average Mass

645.7460 Da

Monoisotopic Mass

645.31491 Da

IUPAC Name

4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate

Traditional Name

4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC)C3C(OC)C4C1C3(C(CC2OC(C)=O)OC)C1(O)CC2(O)C(C1C4(O)C(O)C2OC)C(=O)C1=CC=CC=C1

InChI Identifier

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

InChI Key

GGHMHFVQNSKFFD-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 polyschistum	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
Alkyl-phenylketone
Quinolidine
Phenylketone
Alkaloid or derivatives
Benzoyl
Aryl alkyl ketone
Aryl ketone
Azepane
Monocyclic benzene moiety
Piperidine
Benzenoid
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Dialkyl ether
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen 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	0.84	ALOGPS
logP	-2.4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.01 m³·mol⁻¹	ChemAxon
Polarizability	67.71 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

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate (NP0307919)

MOL for NP0307919 (4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

3D MOL for NP0307919 (4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

3D SDF for NP0307919 (4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

3D-SDF for NP0307919 (4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

PDB for NP0307919 (4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

3D PDB for NP0307919 (4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

SMILES for NP0307919 (4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

INCHI for NP0307919 (4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

Structure for NP0307919 (4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)

3D Structure for NP0307919 (4-benzoyl-11-ethyl-2,5,7,8-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-14-yl acetate)