NP-MRD: Showing NP-Card for n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid (NP0180611)

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Record Information

Version

2.0

Created at

2022-09-03 18:59:56 UTC

Updated at

2022-09-03 18:59:56 UTC

NP-MRD ID

NP0180611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid

Description

N-[(6S,8R,11R,12S,14R,15S,16R)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid belongs to the class of organic compounds known as buxus alkaloids. These are alkaloids with a triterpenoid-steroid pregnane type structure with C-4 methyl groups, a 9beta,10beta-cycloartenol system, and a degraded C-20 side chain. Structurally, they are derivatives of either a 9beta,10beta-cyclo-4,4,14alpha-trimethyl-5alpha-pregnane or a 9(10->19)abeo 4,4,14alpha-trimethyl-5alpha-pregnane system. n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid is found in Buxus balearica. Based on a literature review very few articles have been published on N-[(6S,8R,11R,12S,14R,15S,16R)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]Octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032220592D          

 39 43  0  0  1  0            999 V2000
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 37 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032220592D          

 39 43  0  0  1  0            999 V2000
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   -1.6368    0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    0.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674   -1.9632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3511   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -2.0166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1412   -1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   -1.5860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -2.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -2.6495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0175   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206   -2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -1.5716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7329   -1.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515   -1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -2.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5824   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907   -1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804   -1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -0.4418    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  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  1  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  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 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
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@@H](C)[C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC[C@@H]4C(CC[C@H](N=C(O)C5=CC=CC=C5)C4(C)C)=CC3=CC[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N2O3/c1-21(35-7)30-28(39-22(2)37)20-34(6)27-15-14-26-24(19-25(27)17-18-33(30,34)5)13-16-29(32(26,3)4)36-31(38)23-11-9-8-10-12-23/h8-12,17,19,21,26-30,35H,13-16,18,20H2,1-7H3,(H,36,38)/t21-,26+,27+,28+,29-,30-,33+,34-/m0/s1

> <INCHI_KEY>
PAYBPGDQZXJNMH-MYKLHEQQSA-N

> <FORMULA>
C34H48N2O3

> <MOLECULAR_WEIGHT>
532.769

> <EXACT_MASS>
532.366493414

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.170508307304296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(6S,8R,11R,12S,14R,15S,16R)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid

> <JCHEM_LOGP>
3.9480307496894094

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.567152338909953

> <JCHEM_PKA_STRONGEST_BASIC>
10.621710383617122

> <JCHEM_POLAR_SURFACE_AREA>
70.92

> <JCHEM_REFRACTIVITY>
158.55329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(6S,8R,11R,12S,14R,15S,16R)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.087  -7.577   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.518  -7.007   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.740  -5.483   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.171  -4.913   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.531  -4.529   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.593  -2.990   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.874  -2.135   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.774  -0.599   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.055   0.256   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.394   0.084   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.852  -2.456   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.806  -3.665   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.522  -2.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.343  -3.764   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.997  -2.370   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.495  -2.012   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.708  -2.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.724  -4.500   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.530  -5.473   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.025  -5.145   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.170  -6.426   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.633  -6.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.951  -4.946   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.033  -6.130   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.065  -5.257   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.391  -4.474   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.376  -2.934   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.701  -2.150   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      12.043  -2.907   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.058  -4.447   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.369  -2.124   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.353  -0.584   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.679   0.200   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.020  -0.557   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.036  -2.097   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.710  -2.880   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.034  -2.177   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.744  -0.810   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.298  -0.825   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   23                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14   23                                             
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    5   12   24                                             
CONECT   24   23                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   27   17   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
N-[(6S,8R,11R,12S,14R,15S,16R)-14-(Acetyloxy)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]tetracyclo[9.7.0.0,.0,]octadeca-1(18),2-dien-6-yl]benzenecarboximidate	Generator

Chemical Formula

C₃₄H₄₈N₂O₃

Average Mass

532.7690 Da

Monoisotopic Mass

532.36649 Da

IUPAC Name

N-[(6S,8R,11R,12S,14R,15S,16R)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid

Traditional Name

N-[(6S,8R,11R,12S,14R,15S,16R)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CN[C@@H](C)[C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC[C@@H]4C(CC[C@H](N=C(O)C5=CC=CC=C5)C4(C)C)=CC3=CC[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C34H48N2O3/c1-21(35-7)30-28(39-22(2)37)20-34(6)27-15-14-26-24(19-25(27)17-18-33(30,34)5)13-16-29(32(26,3)4)36-31(38)23-11-9-8-10-12-23/h8-12,17,19,21,26-30,35H,13-16,18,20H2,1-7H3,(H,36,38)/t21-,26+,27+,28+,29-,30-,33+,34-/m0/s1

InChI Key

PAYBPGDQZXJNMH-MYKLHEQQSA-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
Buxus balearica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as buxus alkaloids. These are alkaloids with a triterpenoid-steroid pregnane type structure with C-4 methyl groups, a 9beta,10beta-cycloartenol system, and a degraded C-20 side chain. Structurally, they are derivatives of either a 9beta,10beta-cyclo-4,4,14alpha-trimethyl-5alpha-pregnane or a 9(10->19)abeo 4,4,14alpha-trimethyl-5alpha-pregnane system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Buxus alkaloids

Alternative Parents

Substituents

Abeo-9(10->19)-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
Abeoabietane diterpenoid
Diterpenoid
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Secondary aliphatic amine
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.95	ChemAxon
pKa (Strongest Acidic)	8.57	ChemAxon
pKa (Strongest Basic)	10.62	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	158.55 m³·mol⁻¹	ChemAxon
Polarizability	63.17 Å³	ChemAxon
Number of Rings	5	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

163045570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid (NP0180611)

MOL for NP0180611 (n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid)

3D MOL for NP0180611 (n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid)

3D SDF for NP0180611 (n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid)

3D-SDF for NP0180611 (n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid)

PDB for NP0180611 (n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid)

3D PDB for NP0180611 (n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid)

SMILES for NP0180611 (n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid)

INCHI for NP0180611 (n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid)

Structure for NP0180611 (n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid)

3D Structure for NP0180611 (n-[(6s,8r,11r,12s,14r,15s,16r)-14-(acetyloxy)-7,7,12,16-tetramethyl-15-[(1s)-1-(methylamino)ethyl]tetracyclo[9.7.0.0³,⁸.0¹²,¹⁶]octadeca-1(18),2-dien-6-yl]benzenecarboximidic acid)