NP-MRD: Showing NP-Card for dovyalicin F (NP0032387)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 23:12:09 UTC

Updated at

2021-06-30 00:01:31 UTC

NP-MRD ID

NP0032387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dovyalicin F

Provided By

JEOL Database JEOL Logo

Description

Dovyalicin F belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. dovyalicin F is found in Dovyalis abyssinica. dovyalicin F was first documented in 2006 (PMID: 16989523). Based on a literature review very few articles have been published on Dovyalicin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101123D          

 63 64  0  0  0  0            999 V2000
   -1.0878    2.3855   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    3.0870   -0.5797 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0272    4.4741   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    3.0055   -0.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5021    3.4905    0.9161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9950    2.7086    2.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3998    1.2948    2.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    1.0086    2.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5863    0.6685    1.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7647   -0.2892    1.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3746   -1.6837    1.8507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3125   -2.2705    1.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -3.0360   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -3.3306   -0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -3.5310   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -2.8211   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -3.3263   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -4.5343   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -5.2364   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -4.7344   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    0.1917    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.9627    2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    0.4126    1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.6403    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.5731    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    0.4944    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.4925    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.5803    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -1.6538    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.6514    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.4117   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.8229   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    1.3278   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    4.9949    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    5.0387   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    4.5050   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    1.9634   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    3.5756   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    4.5509    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    3.4448    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    3.1655    3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    2.8195    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.1844    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762    1.8685    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    0.2487    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735    1.5974    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880   -0.3944    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    0.1555    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281   -1.6483    2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521   -2.3393    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -2.0822    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -1.8637   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -2.7728   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -4.9254   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -6.1737   -2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -5.2842   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    1.4103    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.6398    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.3414    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    1.3295   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -0.5813    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -2.4952    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.5023    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 17 18  2  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 18 19  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 28 29  2  0  0  0  0
 13 14  2  0  0  0  0
 19 20  2  0  0  0  0
 26 27  2  0  0  0  0
 20 15  1  0  0  0  0
 29 30  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 30 25  2  0  0  0  0
 15 13  1  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
 23 21  1  0  0  0  0
 21  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  2  0  0  0  0
 13 12  1  0  0  0  0
  2  3  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 16 52  1  0  0  0  0
 12 51  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 23 57  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 24 58  1  0  0  0  0
M  END

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
   -1.0878    2.3855   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    3.0870   -0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    4.4741   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    3.0055   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    3.4905    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    2.7086    2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    1.2948    2.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    1.0086    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863    0.6685    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647   -0.2892    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -1.6837    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125   -2.2705    1.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -3.0360   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -3.3306   -0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -3.5310   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -2.8211   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -3.3263   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -4.5343   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -5.2364   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -4.7344   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    0.1917    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.9627    2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    0.4126    1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.6403    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.5731    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    0.4944    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.4925    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.5803    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -1.6538    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.6514    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.4117   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.8229   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    1.3278   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    4.9949    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    5.0387   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    4.5050   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    1.9634   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    3.5756   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    4.5509    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    3.4448    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    3.1655    3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    2.8195    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.1844    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762    1.8685    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    0.2487    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735    1.5974    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880   -0.3944    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    0.1555    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281   -1.6483    2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521   -2.3393    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -2.0822    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -1.8637   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -2.7728   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -4.9254   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -6.1737   -2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -5.2842   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    1.4103    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.6398    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.3414    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    1.3295   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -0.5813    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -2.4952    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.5023    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 17 18  2  0
 11 10  1  0
 10  9  1  0
 18 19  1  0
  9  8  1  0
  8  7  1  0
 28 29  2  0
 13 14  2  0
 19 20  2  0
 26 27  2  0
 20 15  1  0
 29 30  1  0
 15 16  2  0
 16 17  1  0
 30 25  2  0
 15 13  1  0
  4  2  1  0
  2  1  1  0
 23 21  1  0
 21  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
 25 26  1  0
 21 22  2  0
 13 12  1  0
  2  3  1  0
 27 28  1  0
 23 24  2  0
 24 25  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 16 52  1  0
 12 51  1  0
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
  9 45  1  0
  9 46  1  0
  8 43  1  0
  8 44  1  0
  4 37  1  0
  4 38  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 23 57  1  0
  6 41  1  0
  6 42  1  0
  5 39  1  0
  5 40  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 24 58  1  0
M  END


  Mrv1652306202101123D          

 63 64  0  0  0  0            999 V2000
   -1.0878    2.3855   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    3.0870   -0.5797 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0272    4.4741   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    3.0055   -0.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5021    3.4905    0.9161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9950    2.7086    2.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3998    1.2948    2.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    1.0086    2.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5863    0.6685    1.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7647   -0.2892    1.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3746   -1.6837    1.8507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3125   -2.2705    1.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -3.0360   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -3.3306   -0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -3.5310   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -2.8211   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -3.3263   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -4.5343   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -5.2364   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -4.7344   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    0.1917    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.9627    2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    0.4126    1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.6403    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.5731    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    0.4944    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.4925    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.5803    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -1.6538    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.6514    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.4117   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.8229   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    1.3278   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    4.9949    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    5.0387   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    4.5050   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    1.9634   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    3.5756   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    4.5509    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    3.4448    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    3.1655    3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    2.8195    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.1844    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762    1.8685    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    0.2487    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735    1.5974    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880   -0.3944    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    0.1555    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281   -1.6483    2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521   -2.3393    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -2.0822    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -1.8637   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -2.7728   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -4.9254   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -6.1737   -2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -5.2842   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    1.4103    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.6398    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.3414    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    1.3295   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -0.5813    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -2.4952    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.5023    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 17 18  2  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 18 19  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 28 29  2  0  0  0  0
 13 14  2  0  0  0  0
 19 20  2  0  0  0  0
 26 27  2  0  0  0  0
 20 15  1  0  0  0  0
 29 30  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 30 25  2  0  0  0  0
 15 13  1  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
 23 21  1  0  0  0  0
 21  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  2  0  0  0  0
 13 12  1  0  0  0  0
  2  3  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 16 52  1  0  0  0  0
 12 51  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 23 57  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032387

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H33N3O2/c1-27(2)19-11-21-28(24(29)17-16-22-12-5-3-6-13-22)20-10-9-18-26-25(30)23-14-7-4-8-15-23/h3-8,12-17H,9-11,18-21H2,1-2H3,(H,26,30)/b17-16+

> <INCHI_KEY>
VMZGZQGCIBFDJR-WUKNDPDISA-N

> <FORMULA>
C25H33N3O2

> <MOLECULAR_WEIGHT>
407.558

> <EXACT_MASS>
407.257277315

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.748091574833325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[3-(dimethylamino)propyl]-3-phenyl-N-[4-(phenylformamido)butyl]prop-2-enamide

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.3084596816666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.009059867405522

> <JCHEM_PKA_STRONGEST_BASIC>
9.297487083297682

> <JCHEM_POLAR_SURFACE_AREA>
52.65

> <JCHEM_REFRACTIVITY>
125.13410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[3-(dimethylamino)propyl]-3-phenyl-N-[4-(phenylformamido)butyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
   -1.0878    2.3855   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    3.0870   -0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    4.4741   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    3.0055   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    3.4905    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    2.7086    2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    1.2948    2.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    1.0086    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863    0.6685    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647   -0.2892    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -1.6837    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125   -2.2705    1.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -3.0360   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -3.3306   -0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -3.5310   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -2.8211   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -3.3263   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -4.5343   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -5.2364   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -4.7344   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    0.1917    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.9627    2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    0.4126    1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.6403    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.5731    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    0.4944    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.4925    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.5803    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -1.6538    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.6514    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.4117   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.8229   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    1.3278   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    4.9949    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    5.0387   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    4.5050   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    1.9634   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    3.5756   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    4.5509    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    3.4448    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    3.1655    3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    2.8195    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.1844    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762    1.8685    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    0.2487    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735    1.5974    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880   -0.3944    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    0.1555    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281   -1.6483    2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521   -2.3393    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -2.0822    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -1.8637   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -2.7728   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -4.9254   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -6.1737   -2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -5.2842   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    1.4103    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.6398    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.3414    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    1.3295   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -0.5813    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -2.4952    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.5023    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 17 18  2  0
 11 10  1  0
 10  9  1  0
 18 19  1  0
  9  8  1  0
  8  7  1  0
 28 29  2  0
 13 14  2  0
 19 20  2  0
 26 27  2  0
 20 15  1  0
 29 30  1  0
 15 16  2  0
 16 17  1  0
 30 25  2  0
 15 13  1  0
  4  2  1  0
  2  1  1  0
 23 21  1  0
 21  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
 25 26  1  0
 21 22  2  0
 13 12  1  0
  2  3  1  0
 27 28  1  0
 23 24  2  0
 24 25  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 16 52  1  0
 12 51  1  0
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
  9 45  1  0
  9 46  1  0
  8 43  1  0
  8 44  1  0
  4 37  1  0
  4 38  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 23 57  1  0
  6 41  1  0
  6 42  1  0
  5 39  1  0
  5 40  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 24 58  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.088   2.385  -1.804  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.497   3.087  -0.580  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.027   4.474  -0.635  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.962   3.006  -0.436  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.502   3.490   0.916  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.995   2.709   2.131  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.400   1.295   2.154  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.815   1.009   2.420  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.586   0.669   1.138  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.765  -0.289   1.352  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.375  -1.684   1.851  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.313  -2.271   1.065  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.554  -3.036  -0.053  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.681  -3.331  -0.439  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.361  -3.531  -0.795  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.154  -2.821  -0.830  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.062  -3.326  -1.540  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.175  -4.534  -2.228  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.380  -5.236  -2.214  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.472  -4.734  -1.503  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.571   0.192   1.969  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.000  -0.963   2.054  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.139   0.413   1.629  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.309  -0.640   1.542  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.120  -0.573   1.192  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.688   0.494   0.483  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.047   0.493   0.154  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.854  -0.580   0.523  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.303  -1.654   1.217  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.945  -1.651   1.546  0.00  0.00           C+0
HETATM   31  H   UNK     0       0.002   2.412  -1.918  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.540   2.823  -2.702  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.370   1.328  -1.753  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.220   4.995   0.308  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.496   5.039  -1.449  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.059   4.505  -0.778  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.279   1.963  -0.566  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.453   3.576  -1.236  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.263   4.551   1.057  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.596   3.445   0.884  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.408   3.166   3.039  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.914   2.820   2.229  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.853   0.184   3.138  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.276   1.869   2.919  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.917   0.249   0.378  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.973   1.597   0.703  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.288  -0.394   0.393  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.481   0.156   2.053  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.028  -1.648   2.888  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.252  -2.339   1.825  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.357  -2.082   1.372  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.053  -1.864  -0.330  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.126  -2.773  -1.560  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.325  -4.925  -2.781  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.471  -6.174  -2.757  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.411  -5.284  -1.498  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.789   1.410   1.428  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.688  -1.640   1.752  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.085   1.341   0.168  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.472   1.329  -0.394  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.910  -0.581   0.267  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.929  -2.495   1.504  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.538  -2.502   2.088  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   34   35   36                                             
CONECT    4    2    5   37   38                                             
CONECT    5    6    4   39   40                                             
CONECT    6    7    5   41   42                                             
CONECT    7    8   21    6                                                  
CONECT    8    9    7   43   44                                             
CONECT    9   10    8   45   46                                             
CONECT   10   11    9   47   48                                             
CONECT   11   12   10   49   50                                             
CONECT   12   11   13   51                                                  
CONECT   13   14   15   12                                                  
CONECT   14   13                                                            
CONECT   15   20   16   13                                                  
CONECT   16   15   17   52                                                  
CONECT   17   18   16   53                                                  
CONECT   18   17   19   54                                                  
CONECT   19   18   20   55                                                  
CONECT   20   19   15   56                                                  
CONECT   21   23    7   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   57                                                  
CONECT   24   23   25   58                                                  
CONECT   25   30   26   24                                                  
CONECT   26   27   25   59                                                  
CONECT   27   26   28   60                                                  
CONECT   28   29   27   61                                                  
CONECT   29   28   30   62                                                  
CONECT   30   29   25   63                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END

RDKit          3D

63 64  0  0  0  0  0  0  0  0999 V2000
   -1.0878    2.3855   -1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    3.0870   -0.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    4.4741   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    3.0055   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    3.4905    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    2.7086    2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    1.2948    2.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    1.0086    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863    0.6685    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647   -0.2892    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -1.6837    1.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3125   -2.2705    1.0648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -3.0360   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -3.3306   -0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609   -3.5310   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -2.8211   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -3.3263   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -4.5343   -2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -5.2364   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717   -4.7344   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    0.1917    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.9627    2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    0.4126    1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086   -0.6403    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.5731    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    0.4944    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    0.4925    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.5803    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -1.6538    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.6514    1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.4117   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.8229   -2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    1.3278   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199    4.9949    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    5.0387   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    4.5050   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    1.9634   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    3.5756   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    4.5509    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    3.4448    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    3.1655    3.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    2.8195    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530    0.1844    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762    1.8685    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9170    0.2487    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735    1.5974    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2880   -0.3944    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    0.1555    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281   -1.6483    2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521   -2.3393    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -2.0822    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -1.8637   -0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -2.7728   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -4.9254   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -6.1737   -2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -5.2842   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    1.4103    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -1.6398    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.3414    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    1.3295   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -0.5813    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -2.4952    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.5023    2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 17 18  2  0
 11 10  1  0
 10  9  1  0
 18 19  1  0
  9  8  1  0
  8  7  1  0
 28 29  2  0
 13 14  2  0
 19 20  2  0
 26 27  2  0
 20 15  1  0
 29 30  1  0
 15 16  2  0
 16 17  1  0
 30 25  2  0
 15 13  1  0
  4  2  1  0
  2  1  1  0
 23 21  1  0
 21  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
 25 26  1  0
 21 22  2  0
 13 12  1  0
  2  3  1  0
 27 28  1  0
 23 24  2  0
 24 25  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 16 52  1  0
 12 51  1  0
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
  9 45  1  0
  9 46  1  0
  8 43  1  0
  8 44  1  0
  4 37  1  0
  4 38  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 23 57  1  0
  6 41  1  0
  6 42  1  0
  5 39  1  0
  5 40  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 24 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₃N₃O₂

Average Mass

407.5580 Da

Monoisotopic Mass

407.25728 Da

IUPAC Name

(2E)-N-[3-(dimethylamino)propyl]-3-phenyl-N-[4-(phenylformamido)butyl]prop-2-enamide

Traditional Name

(2E)-N-[3-(dimethylamino)propyl]-3-phenyl-N-[4-(phenylformamido)butyl]prop-2-enamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H33N3O2/c1-27(2)19-11-21-28(24(29)17-16-22-12-5-3-6-13-22)20-10-9-18-26-25(30)23-14-7-4-8-15-23/h3-8,12-17H,9-11,18-21H2,1-2H3,(H,26,30)/b17-16+

InChI Key

VMZGZQGCIBFDJR-WUKNDPDISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Dovyalis abyssinica	JEOL database	Rasmussen, B., et al, J. Nat. Prod. 69, 1300 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Not Available

Direct Parent

Cinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Styrene
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Amino acid or derivatives
Tertiary amine
Carboxylic acid derivative
Amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
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	3.48	ALOGPS
logP	3.31	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	15.01	ChemAxon
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.65 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	125.13 m³·mol⁻¹	ChemAxon
Polarizability	46.75 Å³	ChemAxon
Number of Rings	2	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

Not Available

Chemspider ID

17245197

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16086548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rasmussen B, Nkurunziza AJ, Witt M, Oketch-Rabah HA, Jaroszewski JW, Staerk D: Dovyalicin-type spermidine alkaloids from Dovyalis species. J Nat Prod. 2006 Sep;69(9):1300-4. doi: 10.1021/np060204e. [PubMed:16989523 ]
Rasmussen, B., et al. (2006). Rasmussen, B., et al, J. Nat. Prod. 69, 1300 (2006) . J. Nat. Prod..

Showing NP-Card for dovyalicin F (NP0032387)

MOL for NP0032387 (dovyalicin F)

3D MOL for NP0032387 (dovyalicin F)

3D SDF for NP0032387 (dovyalicin F)

3D-SDF for NP0032387 (dovyalicin F)

PDB for NP0032387 (dovyalicin F)

3D PDB for NP0032387 (dovyalicin F)

SMILES for NP0032387 (dovyalicin F)

INCHI for NP0032387 (dovyalicin F)

Structure for NP0032387 (dovyalicin F)

3D Structure for NP0032387 (dovyalicin F)