NP-MRD: Showing NP-Card for (1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol (NP0249988)

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Record Information

Version

2.0

Created at

2022-09-07 12:42:22 UTC

Updated at

2022-09-07 12:42:22 UTC

NP-MRD ID

NP0249988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol

Description

14-Benzoyltalatisamine 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,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol is found in Aconitum kongboense and Aconitum nemorum. (1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol was first documented in 2006 (PMID: 16442097). Based on a literature review very few articles have been published on 14-Benzoyltalatisamine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214422D          

 38 44  0  0  1  0            999 V2000
   -0.2051   -2.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0619    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    0.3251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4623    1.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    1.9413    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
  2  3  1  0  0  0  0
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  5 26  1  0  0  0  0
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 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072214422D          

 38 44  0  0  1  0            999 V2000
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    5.8375   -2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -1.4797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1524   -2.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -1.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3902   -1.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816   -0.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8221   -1.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3899   -0.6478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0354    0.0925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9021   -0.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -1.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1013   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -1.6936    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  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  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  6  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
  5 26  1  0  0  0  0
 14 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27  3  1  1  0  0  0
 14 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 15  1  6  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@]6(O)C(=O)C1=CC=CC=C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H43NO6/c1-5-32-16-28(17-36-2)12-11-24(38-4)30-20-13-19-22(37-3)15-29(34,21(26(30)32)14-23(28)30)25(20)31(19,35)27(33)18-9-7-6-8-10-18/h6-10,19-26,34-35H,5,11-17H2,1-4H3/t19-,20-,21+,22+,23-,24+,25+,26-,28+,29+,30-,31+/m1/s1

> <INCHI_KEY>
IEKWARUPBNHWLP-XXWVLLSVSA-N

> <FORMULA>
C31H43NO6

> <MOLECULAR_WEIGHT>
525.686

> <EXACT_MASS>
525.309038109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.348895130854416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,8-diol

> <JCHEM_LOGP>
1.190270598666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.207385250627254

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.426600131036523

> <JCHEM_PKA_STRONGEST_BASIC>
9.500085219003388

> <JCHEM_POLAR_SURFACE_AREA>
88.46000000000001

> <JCHEM_REFRACTIVITY>
142.97889999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.383  -5.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.166  -4.759   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.618  -2.995   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.783  -1.614   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.460  -0.167   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.116   0.496   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.135   1.797   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.721   1.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.896   1.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.398   1.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.378   0.607   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.596   2.304   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.593   3.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.985  -0.999   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.447  -0.204   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.805   0.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.334  -0.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.847  -2.052   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.573  -3.093   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.897  -4.852   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.691  -3.146   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.171  -2.762   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.884  -4.633   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.477  -3.195   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.595  -2.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.766  -0.872   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.401  -2.823   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.328  -1.209   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.533   0.173   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.284  -1.622   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.042  -1.360   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.552  -2.103   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.445  -1.687   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.499  -0.565   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.998  -0.916   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.443  -2.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.389  -3.513   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.890  -3.161   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   26                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   26   27                                             
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24   28                                             
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25    5   14                                                  
CONECT   27   24    3   14                                                  
CONECT   28   22   15   29                                                  
CONECT   29   28   17   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Value	Source
14-Benzoyltalitasamine	MeSH

Chemical Formula

C₃₁H₄₃NO₆

Average Mass

525.6860 Da

Monoisotopic Mass

525.30904 Da

IUPAC Name

(1S,2R,3S,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,8-diol

Traditional Name

(1S,2R,3S,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,8-diol

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@]6(O)C(=O)C1=CC=CC=C1)OC

InChI Identifier

InChI=1S/C31H43NO6/c1-5-32-16-28(17-36-2)12-11-24(38-4)30-20-13-19-22(37-3)15-29(34,21(26(30)32)14-23(28)30)25(20)31(19,35)27(33)18-9-7-6-8-10-18/h6-10,19-26,34-35H,5,11-17H2,1-4H3/t19-,20-,21+,22+,23-,24+,25+,26-,28+,29+,30-,31+/m1/s1

InChI Key

IEKWARUPBNHWLP-XXWVLLSVSA-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 kongboense	LOTUS Database	35616633
Aconitum nemorum	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
Aryl alkyl ketone
Aryl ketone
Benzoyl
Azepane
Benzenoid
Piperidine
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Tertiary aliphatic amine
Tertiary amine
Ketone
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
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
logP	1.19	ChemAxon
pKa (Strongest Acidic)	12.43	ChemAxon
pKa (Strongest Basic)	9.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.98 m³·mol⁻¹	ChemAxon
Polarizability	58.35 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

102095557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Song MK, Liu H, Jiang HL, Yue JM, Hu GY: Electrophysiological characterization of 14-benzoyltalatisamine, a selective blocker of the delayed rectifier K+ channel found in virtual screening. Eur J Pharmacol. 2006 Feb 15;531(1-3):47-53. doi: 10.1016/j.ejphar.2005.12.029. Epub 2006 Jan 25. [PubMed:16442097 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol (NP0249988)

MOL for NP0249988 ((1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol)

3D MOL for NP0249988 ((1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol)

3D SDF for NP0249988 ((1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol)

3D-SDF for NP0249988 ((1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol)

PDB for NP0249988 ((1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol)

3D PDB for NP0249988 ((1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol)

SMILES for NP0249988 ((1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol)

INCHI for NP0249988 ((1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol)

Structure for NP0249988 ((1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol)

3D Structure for NP0249988 ((1s,2r,3s,4s,5r,6s,8s,9s,10r,13s,16s,17r)-4-benzoyl-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol)