NP-MRD: Showing NP-Card for n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid (NP0161632)

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Record Information

Version

2.0

Created at

2022-09-02 19:51:59 UTC

Updated at

2022-09-02 19:51:59 UTC

NP-MRD ID

NP0161632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid

Description

Trienomycin K belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid is found in Streptomyces cacaoi. Based on a literature review very few articles have been published on Trienomycin K.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221522D          

 42 43  0  0  1  0            999 V2000
   15.6813    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8958    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2845    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    2.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3250    1.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8877    3.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1023    2.9860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4910    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9282    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5396    1.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1428    1.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9687    1.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7541    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3655    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2135   -0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0697   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3171   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4464   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2643   -1.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3574    1.6747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5315    2.4812    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  4  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022221522D          

 42 43  0  0  1  0            999 V2000
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   12.3655    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2135   -0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0697   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3171   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4464   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -0.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6610   -1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497   -0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4383   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643   -1.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529   -0.6955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561   -0.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -0.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6043    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638    2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752    1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1347    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3979    0.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3574    1.6747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5315    2.4812    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  4  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0161632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(O)=N[C@H](C)C(=O)O[C@H]1CC=CC=CC=C[C@@H](CC(O)=NC2=CC(O)=CC(CCC=C(C)[C@H](O)[C@H]1C)=C2)OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N2O7/c1-6-13-30(37)34-24(4)33(40)42-29-17-11-9-7-8-10-16-28(41-5)21-31(38)35-26-18-25(19-27(36)20-26)15-12-14-22(2)32(39)23(29)3/h7-11,14,16,18-20,23-24,28-29,32,36,39H,6,12-13,15,17,21H2,1-5H3,(H,34,37)(H,35,38)/t23-,24+,28-,29-,32-/m0/s1

> <INCHI_KEY>
QQOGUOJNGXXPQE-HAZHQEIQSA-N

> <FORMULA>
C33H46N2O7

> <MOLECULAR_WEIGHT>
582.738

> <EXACT_MASS>
582.330501829

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.822351038272245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-1-oxo-1-{[(5R,13S,14R,15R)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
6.186684063666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.913810419786576

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9780032695781955

> <JCHEM_PKA_STRONGEST_BASIC>
1.8756033393977618

> <JCHEM_POLAR_SURFACE_AREA>
141.17

> <JCHEM_REFRACTIVITY>
169.9533000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-1-oxo-1-{[(5R,13S,14R,15R)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      29.272   4.919   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.806   4.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.664   5.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.198   5.011   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      24.873   3.506   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      24.057   6.045   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      22.591   5.574   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.450   6.608   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.266   4.069   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      23.407   3.035   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.800   3.597   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.475   2.092   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.941   2.563   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.082   1.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.798  -0.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.564  -1.468   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.530  -2.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.125  -1.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.500  -2.424   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.359  -1.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.034  -2.895   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.568  -3.366   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.893  -1.861   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.752  -0.827   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.427  -2.332   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      14.285  -1.298   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      13.144  -0.264   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.678  -0.735   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.537   0.299   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.071  -0.172   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.862   1.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.328   2.275   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.469   1.241   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.653   3.781   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.119   4.252   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.260   3.218   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.726   3.689   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.051   5.194   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.868   2.655   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.543   1.150   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.334   3.126   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.659   4.631   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   27                                                       
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   12   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆N₂O₇

Average Mass

582.7380 Da

Monoisotopic Mass

582.33050 Da

IUPAC Name

N-[(2R)-1-oxo-1-{[(5R,13S,14R,15R)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid

Traditional Name

N-[(2R)-1-oxo-1-{[(5R,13S,14R,15R)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid

CAS Registry Number

Not Available

SMILES

CCCC(O)=N[C@H](C)C(=O)O[C@H]1CC=CC=CC=C[C@@H](CC(O)=NC2=CC(O)=CC(CCC=C(C)[C@H](O)[C@H]1C)=C2)OC

InChI Identifier

InChI=1S/C33H46N2O7/c1-6-13-30(37)34-24(4)33(40)42-29-17-11-9-7-8-10-16-28(41-5)21-31(38)35-26-18-25(19-27(36)20-26)15-12-14-22(2)32(39)23(29)3/h7-11,14,16,18-20,23-24,28-29,32,36,39H,6,12-13,15,17,21H2,1-5H3,(H,34,37)(H,35,38)/t23-,24+,28-,29-,32-/m0/s1

InChI Key

QQOGUOJNGXXPQE-HAZHQEIQSA-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
Streptomyces cacaoi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alanine or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic carboximidic acid
Secondary alcohol
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	5.06	ALOGPS
logP	6.19	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.98	ChemAxon
pKa (Strongest Basic)	1.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.17 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	169.95 m³·mol⁻¹	ChemAxon
Polarizability	63.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

139590121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid (NP0161632)

MOL for NP0161632 (n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid)

3D MOL for NP0161632 (n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid)

3D SDF for NP0161632 (n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid)

3D-SDF for NP0161632 (n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid)

PDB for NP0161632 (n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid)

3D PDB for NP0161632 (n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid)

SMILES for NP0161632 (n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid)

INCHI for NP0161632 (n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid)

Structure for NP0161632 (n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid)

3D Structure for NP0161632 (n-[(2r)-1-oxo-1-{[(5r,13s,14r,15r)-3,15,22-trihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24),21-octaen-13-yl]oxy}propan-2-yl]butanimidic acid)