NP-MRD: Showing NP-Card for 8-Deacetylyunaconitine (NP0138900)

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Record Information

Version

1.0

Created at

2022-06-29 19:22:20 UTC

Updated at

2022-06-29 19:22:20 UTC

NP-MRD ID

NP0138900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-Deacetylyunaconitine

Description

11-Ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 4-methoxybenzoate belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. 8-Deacetylyunaconitine is found in Aconitum balfourii and Aconitum transsectum. 11-Ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 4-methoxybenzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506332D          

 44 50  0  0  0  0            999 V2000
    0.6998   -3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -2.4782    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
   -0.0971    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616    0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    0.8130    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
    0.5783    1.5278    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
    2.5862    1.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    2.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  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
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241506332D          

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   -0.0971    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616    0.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    0.8130    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
    0.5783    1.5278    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
    2.5862    1.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    2.0266    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
    5.2227    0.0930    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
    4.0889   -1.6713    0.0000 C   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
    3.2312   -2.3302    0.0000 O   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
    4.4091    0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    2.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8235    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    1.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1968    0.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896   -0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    0.4181    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
    0.4789   -1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -1.8644    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
    5.5578   -1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9254   -2.1255    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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
  5 41  1  0  0  0  0
 15 41  1  0  0  0  0
 37 42  1  0  0  0  0
  3 42  1  0  0  0  0
 15 42  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)C(OC(=O)C5=CC=C(OC)C=C5)C1C4(O)CC3OC)C(CC2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3

> <INCHI_KEY>
DHVYLCVNTWPXSI-UHFFFAOYSA-N

> <FORMULA>
C33H47NO10

> <MOLECULAR_WEIGHT>
617.736

> <EXACT_MASS>
617.319996717

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.12169316350862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
-0.45172238200000203

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.943930019789644

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.825309108329286

> <JCHEM_PKA_STRONGEST_BASIC>
9.781664185204223

> <JCHEM_POLAR_SURFACE_AREA>
136.38000000000002

> <JCHEM_REFRACTIVITY>
158.01929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.306  -6.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.096  -4.626   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      -0.181   0.514   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.795   0.298   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.735   1.518   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       1.079   2.852   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       4.828   2.215   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.214   3.783   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       9.749   0.174   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  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.032  -4.350   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.230   1.610   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.394   2.715   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.034   4.212   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.871   2.278   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.987   3.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.464   2.901   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.824   1.404   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.301   0.967   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.661  -0.531   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.707   0.343   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.230   0.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.894  -3.414   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.729  -3.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.374  -2.550   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.061  -3.968   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   41                                             
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   41   42                                             
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   37                                             
CONECT   23   22                                                            
CONECT   24   22   16   25                                                  
CONECT   25   24   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   29                                                       
CONECT   37   22   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38    5   15                                                  
CONECT   42   37    3   15                                                  
CONECT   43   20   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Value	Source
11-Ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl 4-methoxybenzoic acid	Generator
11-Ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoic acid	Generator

Chemical Formula

C₃₃H₄₇NO₁₀

Average Mass

617.7360 Da

Monoisotopic Mass

617.32000 Da

IUPAC Name

11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

Traditional Name

11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

CAS Registry Number

93460-55-0

SMILES

CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)C(OC(=O)C5=CC=C(OC)C=C5)C1C4(O)CC3OC)C(CC2O)OC

InChI Identifier

InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3

InChI Key

DHVYLCVNTWPXSI-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 balfourii	LOTUS Database	35616633
Aconitum transsectum	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
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Azepane
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Piperidine
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Azacycle
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen 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	1.58	ALOGPS
logP	-0.45	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	9.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	158.02 m³·mol⁻¹	ChemAxon
Polarizability	66.12 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 8-Deacetylyunaconitine (NP0138900)

MOL for NP0138900 (8-Deacetylyunaconitine)

3D MOL for NP0138900 (8-Deacetylyunaconitine)

3D SDF for NP0138900 (8-Deacetylyunaconitine)

3D-SDF for NP0138900 (8-Deacetylyunaconitine)

PDB for NP0138900 (8-Deacetylyunaconitine)

3D PDB for NP0138900 (8-Deacetylyunaconitine)

SMILES for NP0138900 (8-Deacetylyunaconitine)

INCHI for NP0138900 (8-Deacetylyunaconitine)

Structure for NP0138900 (8-Deacetylyunaconitine)

3D Structure for NP0138900 (8-Deacetylyunaconitine)