NP-MRD: Showing NP-Card for Foresaconitine (NP0069886)

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Record Information

Version

2.0

Created at

2022-04-28 15:11:56 UTC

Updated at

2022-04-28 15:11:56 UTC

NP-MRD ID

NP0069886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Foresaconitine

Description

(1R,2R,3R,4R,5R,6S,8R,9S,10S,13R,16R,17S,18S)-8-(acetyloxy)-11-ethyl-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. Foresaconitine is found in Aconitum bulleyanum, Aconitum carmichaeli , Aconitum forrestii and Aconitum longtounens T.L.Ming.. Based on a literature review very few articles have been published on (1R,2R,3R,4R,5R,6S,8R,9S,10S,13R,16R,17S,18S)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl 4-methoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217112D          

 45 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282217112D          

 45 51  0  0  1  0            999 V2000
   -0.0658   -0.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -1.5674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4233   -1.2323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0833   -1.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7818   -0.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3551   -0.0202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3237   -0.3602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4535    0.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905   -1.0257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9370   -1.5782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7321   -2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.4331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7789   -0.5704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1226   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -0.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -1.7277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7312   -2.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0427   -1.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565   -4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -4.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -4.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116   -5.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   -6.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    0.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    2.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -2.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6909   -2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698   -2.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457   -2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -2.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.6749    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  6  0  0  0
  5  6  1  6  0  0  0
  6  1  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  3 38  1  0  0  0  0
 36 39  1  6  0  0  0
 39 40  1  0  0  0  0
  3 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  1 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(COC)CC[C@@H](OC)[C@]34[C@@H]5C[C@H]6[C@@H](OC(=O)C7=CC=C(OC)C=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@H]([C@@H](OC)[C@@H]23)[C@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25-,26-,27-,28-,29-,30+,31+,33-,34-,35-/m1/s1

> <INCHI_KEY>
LYUPEIXJYAJCHL-WTOCXHEVSA-N

> <FORMULA>
C35H49NO9

> <MOLECULAR_WEIGHT>
627.775

> <EXACT_MASS>
627.340732162

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.95449593185378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4R,5R,6S,8R,9S,10S,13R,16R,17S,18S)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.104095943333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.482883827437957

> <JCHEM_POLAR_SURFACE_AREA>
101.99000000000001

> <JCHEM_REFRACTIVITY>
164.45699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4R,5R,6S,8R,9S,10S,13R,16R,17S,18S)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      -0.123  -0.151   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.233  -1.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.594  -2.926   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.790  -2.300   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.022  -2.189   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.459  -0.318   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530  -0.038   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.604  -0.672   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.847   0.487   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.494   0.664   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.288  -0.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.462  -1.915   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.616  -2.946   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.100  -3.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.617  -2.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.054  -1.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.829  -0.025   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.674  -0.826   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.068  -1.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.779  -3.225   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.965  -4.467   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.512  -4.624   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.413  -3.375   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.143  -6.029   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.675  -6.185   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.306  -7.590   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.404  -8.839   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.872  -8.683   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.241  -7.278   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.035 -10.244   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.134 -11.492   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.242   1.297   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.167   2.661   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.495   4.047   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.703   2.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.373  -3.785   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.290  -4.934   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.199  -4.461   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.930  -5.461   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.729  -7.096   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.952  -3.999   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.839  -5.322   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.376  -5.219   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.747   1.664   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.085   3.126   0.000  0.00  0.00           C+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   38   41                                             
CONECT    4    3    5    8                                                  
CONECT    5    4    6   13   36                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12   17   32                                             
CONECT   12   11   13   20                                                  
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31                                                       
CONECT   31   30                                                            
CONECT   32   11   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    5   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37    3                                                       
CONECT   39   36   40                                                       
CONECT   40   39                                                            
CONECT   41    3   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44    1   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4R,5R,6S,8R,9S,10S,13R,16R,17S,18S)-8-(Acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl 4-methoxybenzoic acid	Generator

Chemical Formula

C₃₅H₄₉NO₉

Average Mass

627.7750 Da

Monoisotopic Mass

627.34073 Da

IUPAC Name

(1R,2R,3R,4R,5R,6S,8R,9S,10S,13R,16R,17S,18S)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

Traditional Name

(1R,2R,3R,4R,5R,6S,8R,9S,10S,13R,16R,17S,18S)-8-(acetyloxy)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(COC)CC[C@@H](OC)[C@]34[C@@H]5C[C@H]6[C@@H](OC(=O)C7=CC=C(OC)C=C7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@H]([C@@H](OC)[C@@H]23)[C@H]14

InChI Identifier

InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25-,26-,27-,28-,29-,30+,31+,33-,34-,35-/m1/s1

InChI Key

LYUPEIXJYAJCHL-WTOCXHEVSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 bulleyanum	Plant	KNApSAcK
Aconitum carmichaelii	Plant	KNApSAcK
Aconitum forrestii	Plant	KNApSAcK
Aconitum longtounens T.L.Ming.	Plant	KNApSAcK

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
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Azepane
Alkyl aryl ether
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	3.15	ALOGPS
logP	2.1	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	10.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	101.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	164.46 m³·mol⁻¹	ChemAxon
Polarizability	68.95 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

162963047

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Foresaconitine (NP0069886)

MOL for NP0069886 (Foresaconitine)

3D MOL for NP0069886 (Foresaconitine)

3D SDF for NP0069886 (Foresaconitine)

3D-SDF for NP0069886 (Foresaconitine)

PDB for NP0069886 (Foresaconitine)

3D PDB for NP0069886 (Foresaconitine)

SMILES for NP0069886 (Foresaconitine)

INCHI for NP0069886 (Foresaconitine)

Structure for NP0069886 (Foresaconitine)

3D Structure for NP0069886 (Foresaconitine)