NP-MRD: Showing NP-Card for (1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0321507)

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Record Information

Version

2.0

Created at

2022-09-11 23:44:59 UTC

Updated at

2022-09-11 23:45:00 UTC

NP-MRD ID

NP0321507

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Description

Benzoylaconitine 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. (1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate is found in Aconitum carmichaelii. (1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate was first documented in 2021 (PMID: 34539799). Based on a literature review a small amount of articles have been published on Benzoylaconitine (PMID: 35378415) (PMID: 35662724) (PMID: 34047132) (PMID: 35359841).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201452D          

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M  END

     RDKit          2D

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M  END


  Mrv1652309122201452D          

 43 49  0  0  1  0            999 V2000
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   -0.0883    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    0.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5611    1.5358    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  2  0  0  0  0  0  0  0  0  0
    2.4318    1.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    5.2021    0.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5100    0.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213    1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    2.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951    1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    1.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5224    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2812   -2.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743   -2.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5462   -1.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5248   -1.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  1  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  1  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  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  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
 30 20  1  6  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 42 39  1  1  0  0  0
 15 42  1  0  0  0  0
  5 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43  3  1  1  0  0  0
 15 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321507

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@@]2(COC)[C@@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@H]1C[C@@]3(O)[C@@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(O)[C@@H](O)[C@H]3OC)[C@H](C[C@H]2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18+,19-,20+,21-,22-,23-,24+,25-,26-,27+,29-,30+,31-,32+/m0/s1

> <INCHI_KEY>
DHJXZSFKLJCHLH-SZCDHYJWSA-N

> <FORMULA>
C32H45NO10

> <MOLECULAR_WEIGHT>
603.709

> <EXACT_MASS>
603.304346653

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
45.894348160056154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,5R,6R,7S,8R,9R,10R,13R,14R,16S,17R,18R)-11-ethyl-5,7,8,14-tetrahydroxy-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 benzoate

> <JCHEM_LOGP>
-0.9843457973333329

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.088577402824491

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45132070342746

> <JCHEM_PKA_STRONGEST_BASIC>
9.450401284329258

> <JCHEM_POLAR_SURFACE_AREA>
147.38

> <JCHEM_REFRACTIVITY>
152.6532

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,5R,6R,7S,8R,9R,10R,13R,14R,16S,17R,18R)-11-ethyl-5,7,8,14-tetrahydroxy-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 benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.432  -6.299   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.052  -4.693   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      -0.165   0.508   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.766   0.234   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.750   1.418   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       1.047   2.867   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       4.539   2.360   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.984   3.894   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       9.711   0.299   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.419   1.613   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.560   2.793   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.136   4.274   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.054   2.420   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.124   3.527   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.618   3.154   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.042   1.673   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.971   0.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.477   0.939   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.125  -4.398   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.352  -4.554   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.353  -2.530   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.212  -3.877   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.980  -3.482   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.720  -3.633   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   42                                             
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   42   43                                             
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   35                                             
CONECT   19   18                                                            
CONECT   20   18   21   30                                                  
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                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   20   16   31                                                  
CONECT   31   30   32   33   38                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   18   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   31   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   15    5                                                  
CONECT   43   38    3   15                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
Benzoyl-aconine	MeSH
Benzoylaconine	MeSH

Chemical Formula

C₃₂H₄₅NO₁₀

Average Mass

603.7090 Da

Monoisotopic Mass

603.30435 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@@]2(COC)[C@@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@H]1C[C@@]3(O)[C@@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(O)[C@@H](O)[C@H]3OC)[C@H](C[C@H]2O)OC

InChI Identifier

InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18+,19-,20+,21-,22-,23-,24+,25-,26-,27+,29-,30+,31-,32+/m0/s1

InChI Key

DHJXZSFKLJCHLH-SZCDHYJWSA-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 carmichaelii	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
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
Piperidine
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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

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

122173203

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen Z, Zhou L, Ge Y, Chen J, Du W, Xiao L, Tong P, Huang J, Shan L, Efferth T: Fuzi decoction ameliorates pain and cartilage degeneration of osteoarthritic rats through PI3K-Akt signaling pathway and its clinical retrospective evidence. Phytomedicine. 2022 Jun;100:154071. doi: 10.1016/j.phymed.2022.154071. Epub 2022 Mar 20. [PubMed:35378415 ]
Chen ZY, Wei XY, Qiu ZD, Huang Y, Tan T, Feng YL, Guo J, Cui GH, Huang LQ, Lai CJ: Compatibility of Fuzi and Ginseng Significantly Increase the Exposure of Aconitines. Front Pharmacol. 2022 Apr 26;13:883898. doi: 10.3389/fphar.2022.883898. eCollection 2022. [PubMed:35662724 ]
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LOTUS database [Link]

Showing NP-Card for (1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0321507)

MOL for NP0321507 ((1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D MOL for NP0321507 ((1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D SDF for NP0321507 ((1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D-SDF for NP0321507 ((1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

PDB for NP0321507 ((1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D PDB for NP0321507 ((1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

SMILES for NP0321507 ((1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

INCHI for NP0321507 ((1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

Structure for NP0321507 ((1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D Structure for NP0321507 ((1s,2s,3r,4s,5r,6r,7s,8r,9r,10r,13r,14r,16s,17r,18r)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)