NP-MRD: Showing NP-Card for n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid (NP0221722)

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Record Information

Version

2.0

Created at

2022-09-05 23:22:27 UTC

Updated at

2022-09-05 23:22:27 UTC

NP-MRD ID

NP0221722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid

Description

N-[3-(N-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid is found in Microdesmis keayana. N-[3-(N-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510462D          

 51 53  0  0  0  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 28 36  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
   12.4108   -5.1477   -3.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0614   -4.7352   -2.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5923   -3.7829   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4285   -3.0802   -1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0212   -2.1170   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7827   -1.4062   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936   -0.5304   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235    0.1585   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4364   -0.0872   -1.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631    1.0886    0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330    1.7875   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059    2.6133    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    3.3813    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192    2.5565    0.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    1.5709    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    0.8763    1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616    1.8274    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    1.1307    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    1.8778    0.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    1.4840    1.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    0.4538    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   -0.0108    2.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593   -1.0212    1.9487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515   -0.7899    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    0.3852    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2516   -1.7867    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2600   -3.0243    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1273   -4.0254    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0644   -5.3581    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8655   -6.3477    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7927   -6.0649   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6398   -7.0242   -1.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8669   -4.7361   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7900   -4.4857   -2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1403   -3.3338   -2.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0529   -3.7498   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    2.8925   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    3.2369   -1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    3.5804    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    4.5559   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    5.2227   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9571    4.8825    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1581    5.5738    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5758    6.5923    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7764    7.2337    0.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687    6.9430   -0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939    6.2648   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8011   -1.8646    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9923   -2.5546    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3507   -3.4728   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5463   -4.1850   -0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2937   -5.0345   -3.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818   -4.5503   -4.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5846   -6.2306   -4.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8027   -3.2971   -2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2413   -1.6154   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770   -0.2722    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9516    1.2997    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    1.0043   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.3886   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    1.9762    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390    3.3548    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509    4.0151    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262    4.1380    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    2.9252   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.7718    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    1.9924    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -0.0093    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176    0.5080    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    2.1865    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    2.7156    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423    0.0967    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    1.0234   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    1.0079    2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    2.3537    2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356    0.9517    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -0.4190    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369    0.8285    2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   -0.4671    3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739   -1.9722    2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9160   -1.4951   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3363   -5.5959    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7822   -7.3791    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6110   -7.9775   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1060    7.7589   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    6.5295   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5349   -1.1412    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5697   -2.3043    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1803   -4.0591    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 33 34  1  0
 34 35  1  0
 33 36  2  0
 19 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
  5 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50  3  1  0
 36 28  1  0
 47 41  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 17 71  1  0
 18 72  1  0
 18 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 26 81  1  0
 27 82  1  0
 29 83  1  0
 30 84  1  0
 32 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 39 90  1  0
 40 91  1  0
 42 92  1  0
 43 93  1  0
 45 94  1  0
 46 95  1  0
 47 96  1  0
 48 97  1  0
 49 98  1  0
 51 99  1  0
M  END


  Mrv1533004241510462D          

 51 53  0  0  0  0            999 V2000
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 28 36  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)NCCCNCCCCN(CCCNC(=O)C=CC2=CC=C(O)C(OC)=C2)C(=O)C=CC2=CC=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H48N4O8/c1-50-35-27-30(9-16-33(35)45)11-18-37(47)41-23-5-22-40-21-3-4-25-43(39(49)20-13-29-7-14-32(44)15-8-29)26-6-24-42-38(48)19-12-31-10-17-34(46)36(28-31)51-2/h7-20,27-28,40,44-46H,3-6,21-26H2,1-2H3,(H,41,47)(H,42,48)

> <INCHI_KEY>
GHAGJNVSUARKJW-UHFFFAOYSA-N

> <FORMULA>
C39H48N4O8

> <MOLECULAR_WEIGHT>
700.833

> <EXACT_MASS>
700.347214522

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
79.07692229661535

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-N-(3-{N-[4-({3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]propyl}amino)butyl]-3-(4-hydroxyphenyl)prop-2-enamido}propyl)prop-2-enamide

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
2.4211625411374236

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.651841598171895

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.151903620661027

> <JCHEM_PKA_STRONGEST_BASIC>
10.522282136384455

> <JCHEM_POLAR_SURFACE_AREA>
169.68999999999997

> <JCHEM_REFRACTIVITY>
201.12939999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-N-(3-{N-[4-({3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]propyl}amino)butyl]-3-(4-hydroxyphenyl)prop-2-enamido}propyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      10.669   4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      16.004   4.620   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      22.673   3.850   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      28.007   3.850   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      29.341   6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.676   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      37.343   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      34.676   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      34.676   0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.006   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
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   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   28                                                       
CONECT   37   19   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   41                                                       
CONECT   48    5   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Value	Source
N-[3-(N-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₃₉H₄₈N₄O₈

Average Mass

700.8330 Da

Monoisotopic Mass

700.34721 Da

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)-N-(3-{N-[4-({3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]propyl}amino)butyl]-3-(4-hydroxyphenyl)prop-2-enamido}propyl)prop-2-enamide

Traditional Name

3-(4-hydroxy-3-methoxyphenyl)-N-(3-{N-[4-({3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]propyl}amino)butyl]-3-(4-hydroxyphenyl)prop-2-enamido}propyl)prop-2-enamide

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)NCCCNCCCCN(CCCNC(=O)C=CC2=CC=C(O)C(OC)=C2)C(=O)C=CC2=CC=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C39H48N4O8/c1-50-35-27-30(9-16-33(35)45)11-18-37(47)41-23-5-22-40-21-3-4-25-43(39(49)20-13-29-7-14-32(44)15-8-29)26-6-24-42-38(48)19-12-31-10-17-34(46)36(28-31)51-2/h7-20,27-28,40,44-46H,3-6,21-26H2,1-2H3,(H,41,47)(H,42,48)

InChI Key

GHAGJNVSUARKJW-UHFFFAOYSA-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
Microdesmis keayana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Secondary aliphatic amine
Ether
Secondary amine
Amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	4.1	ALOGPS
logP	2.42	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	10.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	169.69 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	201.13 m³·mol⁻¹	ChemAxon
Polarizability	79.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid (NP0221722)

MOL for NP0221722 (n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D MOL for NP0221722 (n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D SDF for NP0221722 (n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D-SDF for NP0221722 (n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

PDB for NP0221722 (n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D PDB for NP0221722 (n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

SMILES for NP0221722 (n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

INCHI for NP0221722 (n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

Structure for NP0221722 (n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)

3D Structure for NP0221722 (n-[3-(n-{4-[(3-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}propyl)amino]butyl}-3-(4-hydroxyphenyl)prop-2-enamido)propyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidic acid)