NP-MRD: Showing NP-Card for Dasyclamide (NP0025872)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:53:02 UTC

Updated at

2021-06-29 23:51:04 UTC

NP-MRD ID

NP0025872

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dasyclamide

Provided By

JEOL Database JEOL Logo

Description

(2E)-4-hydroxy-N-(4-{[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]amino}butyl)-2-methylbut-2-enimidic acid belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Dasyclamide is found in Aglaia cucullata, Aglaia dasyclada, Aglaia rubiginosa and Aglaia spectabilis. Dasyclamide was first documented in 2001 (Chaidir). Based on a literature review very few articles have been published on (2E)-4-hydroxy-N-(4-{[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]amino}butyl)-2-methylbut-2-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119533D          

 47 47  0  0  0  0            999 V2000
   -0.5373    3.3725    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    2.9362    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.2161    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    4.0597    3.1213 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2340    5.0503    2.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.0619    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.1416    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.4202   -0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.7148   -2.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4379    0.4159   -1.9794 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9005   -0.6953   -2.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8052   -1.5372   -2.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3796   -0.7732   -1.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.6580   -2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.1953   -3.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.2139   -2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    0.4226   -2.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    1.2814   -2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    1.9860   -3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317    2.7948   -3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234    2.8986   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347    2.1904   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    1.3820   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    4.0706    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    2.5079    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    3.8740    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    2.7845    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    4.5600    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    3.4520    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    5.5943    3.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    3.2359   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    2.3847   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    1.5501   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.6400   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    0.0509   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -0.2745   -3.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.3693   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.9660   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -2.3678   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -0.2421   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654    0.6770   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -0.0414   -3.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578    1.9164   -4.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707    3.3404   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7687    3.5253   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455    2.2600    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    0.8232   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 13 12  1  0  0  0  0
 19 20  1  0  0  0  0
 12 11  1  0  0  0  0
 20 21  2  0  0  0  0
 11 10  1  0  0  0  0
 18 17  1  0  0  0  0
 10  9  1  0  0  0  0
 22 23  2  0  0  0  0
  9  8  1  0  0  0  0
 17 16  2  0  0  0  0
  8  6  1  0  0  0  0
  6  7  2  0  0  0  0
 16 14  1  0  0  0  0
  6  2  1  0  0  0  0
 23 18  1  0  0  0  0
  2  3  2  0  0  0  0
 14 13  1  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
  4  5  1  0  0  0  0
 14 15  2  0  0  0  0
  2  1  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 19 43  1  0  0  0  0
 17 42  1  0  0  0  0
 16 41  1  0  0  0  0
 13 40  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  8 31  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
   -0.5373    3.3725    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    2.9362    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.2161    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    4.0597    3.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    5.0503    2.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.0619    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.1416    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.4202   -0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.7148   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    0.4159   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.6953   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -1.5372   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -0.7732   -1.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.6580   -2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.1953   -3.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.2139   -2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    0.4226   -2.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    1.2814   -2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    1.9860   -3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317    2.7948   -3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234    2.8986   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347    2.1904   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    1.3820   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    4.0706    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    2.5079    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    3.8740    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    2.7845    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    4.5600    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    3.4520    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    5.5943    3.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    3.2359   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    2.3847   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    1.5501   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.6400   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    0.0509   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -0.2745   -3.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.3693   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.9660   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -2.3678   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -0.2421   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654    0.6770   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -0.0414   -3.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578    1.9164   -4.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707    3.3404   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7687    3.5253   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455    2.2600    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    0.8232   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 13 12  1  0
 19 20  1  0
 12 11  1  0
 20 21  2  0
 11 10  1  0
 18 17  1  0
 10  9  1  0
 22 23  2  0
  9  8  1  0
 17 16  2  0
  8  6  1  0
  6  7  2  0
 16 14  1  0
  6  2  1  0
 23 18  1  0
  2  3  2  0
 14 13  1  0
  3  4  1  0
 21 22  1  0
  4  5  1  0
 14 15  2  0
  2  1  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 19 43  1  0
 17 42  1  0
 16 41  1  0
 13 40  1  0
 12 38  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
 10 34  1  0
 10 35  1  0
  9 32  1  0
  9 33  1  0
  8 31  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv1652306192119533D          

 47 47  0  0  0  0            999 V2000
   -0.5373    3.3725    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    2.9362    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.2161    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    4.0597    3.1213 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2340    5.0503    2.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.0619    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.1416    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.4202   -0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.7148   -2.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4379    0.4159   -1.9794 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9005   -0.6953   -2.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8052   -1.5372   -2.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3796   -0.7732   -1.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.6580   -2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.1953   -3.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.2139   -2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    0.4226   -2.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    1.2814   -2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    1.9860   -3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317    2.7948   -3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234    2.8986   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347    2.1904   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    1.3820   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    4.0706    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    2.5079    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    3.8740    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    2.7845    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    4.5600    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    3.4520    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    5.5943    3.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    3.2359   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    2.3847   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    1.5501   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.6400   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    0.0509   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -0.2745   -3.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.3693   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.9660   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -2.3678   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -0.2421   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654    0.6770   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -0.0414   -3.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578    1.9164   -4.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707    3.3404   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7687    3.5253   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455    2.2600    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    0.8232   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 13 12  1  0  0  0  0
 19 20  1  0  0  0  0
 12 11  1  0  0  0  0
 20 21  2  0  0  0  0
 11 10  1  0  0  0  0
 18 17  1  0  0  0  0
 10  9  1  0  0  0  0
 22 23  2  0  0  0  0
  9  8  1  0  0  0  0
 17 16  2  0  0  0  0
  8  6  1  0  0  0  0
  6  7  2  0  0  0  0
 16 14  1  0  0  0  0
  6  2  1  0  0  0  0
 23 18  1  0  0  0  0
  2  3  2  0  0  0  0
 14 13  1  0  0  0  0
  3  4  1  0  0  0  0
 21 22  1  0  0  0  0
  4  5  1  0  0  0  0
 14 15  2  0  0  0  0
  2  1  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 19 43  1  0  0  0  0
 17 42  1  0  0  0  0
 16 41  1  0  0  0  0
 13 40  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  8 31  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C(\C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O3/c1-15(11-14-21)18(23)20-13-6-5-12-19-17(22)10-9-16-7-3-2-4-8-16/h2-4,7-11,21H,5-6,12-14H2,1H3,(H,19,22)(H,20,23)/b10-9+,15-11+

> <INCHI_KEY>
VRQBQHFFHBFLQO-LVICEBGESA-N

> <FORMULA>
C18H24N2O3

> <MOLECULAR_WEIGHT>
316.401

> <EXACT_MASS>
316.178692641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54832310787848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-hydroxy-2-methyl-N-{4-[(2E)-3-phenylprop-2-enamido]butyl}but-2-enamide

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4097122506666668

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.776856131104978

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.224404223091291

> <JCHEM_PKA_STRONGEST_BASIC>
0.06152810833623967

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
93.13540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-hydroxy-2-methyl-N-{4-[(2E)-3-phenylprop-2-enamido]butyl}but-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 47  0  0  0  0  0  0  0  0999 V2000
   -0.5373    3.3725    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    2.9362    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.2161    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    4.0597    3.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    5.0503    2.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.0619    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.1416    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.4202   -0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.7148   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    0.4159   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.6953   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -1.5372   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -0.7732   -1.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.6580   -2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.1953   -3.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.2139   -2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    0.4226   -2.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    1.2814   -2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    1.9860   -3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317    2.7948   -3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234    2.8986   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347    2.1904   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    1.3820   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    4.0706    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    2.5079    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    3.8740    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    2.7845    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    4.5600    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    3.4520    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    5.5943    3.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    3.2359   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    2.3847   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    1.5501   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.6400   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    0.0509   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -0.2745   -3.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.3693   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.9660   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -2.3678   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -0.2421   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654    0.6770   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -0.0414   -3.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578    1.9164   -4.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707    3.3404   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7687    3.5253   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455    2.2600    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    0.8232   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 13 12  1  0
 19 20  1  0
 12 11  1  0
 20 21  2  0
 11 10  1  0
 18 17  1  0
 10  9  1  0
 22 23  2  0
  9  8  1  0
 17 16  2  0
  8  6  1  0
  6  7  2  0
 16 14  1  0
  6  2  1  0
 23 18  1  0
  2  3  2  0
 14 13  1  0
  3  4  1  0
 21 22  1  0
  4  5  1  0
 14 15  2  0
  2  1  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 19 43  1  0
 17 42  1  0
 16 41  1  0
 13 40  1  0
 12 38  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
 10 34  1  0
 10 35  1  0
  9 32  1  0
  9 33  1  0
  8 31  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.537   3.373   1.913  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.801   2.936   1.403  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.009   3.216   1.931  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.309   4.060   3.121  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.234   5.050   2.700  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.736   2.062   0.193  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.072   1.142   0.116  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.600   2.420  -0.813  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.634   1.715  -2.076  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.438   0.416  -1.979  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.901  -0.695  -2.889  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.805  -1.537  -2.227  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.380  -0.773  -1.916  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.432  -0.658  -2.787  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.484  -1.195  -3.886  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.514   0.214  -2.264  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.619   0.423  -2.997  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.735   1.281  -2.579  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.447   1.986  -3.559  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.532   2.795  -3.209  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.923   2.899  -1.877  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.235   2.190  -0.894  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.149   1.382  -1.244  0.00  0.00           C+0
HETATM   24  H   UNK     0      -0.472   4.071   2.750  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.118   2.508   2.251  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.100   3.874   1.117  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.899   2.785   1.475  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.435   4.560   3.540  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.778   3.452   3.901  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.436   5.594   3.480  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.188   3.236  -0.693  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.096   2.385  -2.810  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.602   1.550  -2.398  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.472   0.640  -2.271  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.491   0.051  -0.946  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.545  -0.275  -3.837  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.731  -1.369  -3.132  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.169  -1.966  -1.287  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.535  -2.368  -2.888  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.388  -0.242  -1.043  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.365   0.677  -1.297  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.715  -0.041  -3.977  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.158   1.916  -4.605  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.071   3.340  -3.979  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.769   3.525  -1.605  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.545   2.260   0.145  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.642   0.823  -0.461  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    6    3    1                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5   28   29                                             
CONECT    5    4   30                                                       
CONECT    6    8    7    2                                                  
CONECT    7    6                                                            
CONECT    8    9    6   31                                                  
CONECT    9   10    8   32   33                                             
CONECT   10   11    9   34   35                                             
CONECT   11   12   10   36   37                                             
CONECT   12   13   11   38   39                                             
CONECT   13   12   14   40                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17   14   41                                                  
CONECT   17   18   16   42                                                  
CONECT   18   19   17   23                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   45                                                  
CONECT   22   23   21   46                                                  
CONECT   23   22   18   47                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

RDKit          3D

47 47  0  0  0  0  0  0  0  0999 V2000
   -0.5373    3.3725    1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    2.9362    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.2161    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    4.0597    3.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    5.0503    2.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    2.0619    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    1.1416    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    2.4202   -0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    1.7148   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    0.4159   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.6953   -2.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -1.5372   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796   -0.7732   -1.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.6580   -2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.1953   -3.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.2139   -2.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    0.4226   -2.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    1.2814   -2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472    1.9860   -3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317    2.7948   -3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234    2.8986   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347    2.1904   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    1.3820   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    4.0706    2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    2.5079    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    3.8740    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    2.7845    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    4.5600    3.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    3.4520    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    5.5943    3.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880    3.2359   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    2.3847   -2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    1.5501   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.6400   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    0.0509   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450   -0.2745   -3.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -1.3693   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -1.9660   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -2.3678   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -0.2421   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654    0.6770   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -0.0414   -3.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578    1.9164   -4.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707    3.3404   -3.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7687    3.5253   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5455    2.2600    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    0.8232   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 13 12  1  0
 19 20  1  0
 12 11  1  0
 20 21  2  0
 11 10  1  0
 18 17  1  0
 10  9  1  0
 22 23  2  0
  9  8  1  0
 17 16  2  0
  8  6  1  0
  6  7  2  0
 16 14  1  0
  6  2  1  0
 23 18  1  0
  2  3  2  0
 14 13  1  0
  3  4  1  0
 21 22  1  0
  4  5  1  0
 14 15  2  0
  2  1  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 19 43  1  0
 17 42  1  0
 16 41  1  0
 13 40  1  0
 12 38  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
 10 34  1  0
 10 35  1  0
  9 32  1  0
  9 33  1  0
  8 31  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2E)-4-Hydroxy-N-(4-{[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]amino}butyl)-2-methylbut-2-enimidate	Generator

Chemical Formula

C₁₈H₂₄N₂O₃

Average Mass

316.4010 Da

Monoisotopic Mass

316.17869 Da

IUPAC Name

(2E)-4-hydroxy-2-methyl-N-{4-[(2E)-3-phenylprop-2-enamido]butyl}but-2-enamide

Traditional Name

(2E)-4-hydroxy-2-methyl-N-{4-[(2E)-3-phenylprop-2-enamido]butyl}but-2-enamide

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(\[H])=C(\C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H24N2O3/c1-15(11-14-21)18(23)20-13-6-5-12-19-17(22)10-9-16-7-3-2-4-8-16/h2-4,7-11,21H,5-6,12-14H2,1H3,(H,19,22)(H,20,23)/b10-9+,15-11+

InChI Key

VRQBQHFFHBFLQO-LVICEBGESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aglaia cucullata	LOTUS Database	35616633
Aglaia dasyclada	JEOL database	Chaidir, J. Nat. Prod. 64, 1216 (2001)
Aglaia gigantea	KNApSAcK Database	22123792
Aglaia roburghiana	KNApSAcK Database	22123792
Aglaia rubiginosa	LOTUS Database	35616633
Aglaia spectabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid amides

Direct Parent

Cinnamic acid amides

Alternative Parents

Substituents

Cinnamic acid amide
Styrene
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.8	ALOGPS
logP	1.41	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.22	ChemAxon
pKa (Strongest Basic)	0.062	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.14 m³·mol⁻¹	ChemAxon
Polarizability	35.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00038948

Chemspider ID

9155225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10980024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chaidir (2001). Chaidir, J. Nat. Prod. 64, 1216 (2001). J. Nat. Prod..

Showing NP-Card for Dasyclamide (NP0025872)

MOL for NP0025872 (Dasyclamide)

3D MOL for NP0025872 (Dasyclamide)

3D SDF for NP0025872 (Dasyclamide)

3D-SDF for NP0025872 (Dasyclamide)

PDB for NP0025872 (Dasyclamide)

3D PDB for NP0025872 (Dasyclamide)

SMILES for NP0025872 (Dasyclamide)

INCHI for NP0025872 (Dasyclamide)

Structure for NP0025872 (Dasyclamide)

3D Structure for NP0025872 (Dasyclamide)