NP-MRD: Showing NP-Card for 4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid (NP0169300)

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Record Information

Version

2.0

Created at

2022-09-03 05:13:55 UTC

Updated at

2022-09-03 05:13:55 UTC

NP-MRD ID

NP0169300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid

Description

SCHEMBL17795707 belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. 4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid is found in Corallococcus coralloides. Based on a literature review very few articles have been published on SCHEMBL17795707.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207132D          

 67 71  0  0  0  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -17.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -17.7375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5724  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    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
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 O   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
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 11 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  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  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  2  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 42 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 39 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 35 66  1  0  0  0  0
 66 67  2  0  0  0  0
 32 67  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
    3.4617   -1.4523    2.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -0.9127    2.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    0.4701    2.3828 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6549    1.0257    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546    2.2805    3.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    0.2755    4.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.0550    0.9919 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0564    0.6301    0.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    1.5102    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    2.7611    0.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726    1.1368   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592   -0.0890   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072   -0.4456   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9015    0.4284   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2320    0.1221   -2.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329    0.4080   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0533    0.9618   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5899    0.1303   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9087   -0.4234   -2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2214   -0.6654   -3.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2696   -0.3379   -2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6356   -0.5762   -2.9124 N   0  0  0  0  0  4  0  0  0  0  0  0
   19.5402   -0.2848   -2.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9318   -1.1221   -4.1331 O   0  0  0  0  0  1  0  0  0  0  0  0
   16.9719    0.2152   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6588    0.4583   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3294    1.6522   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0896    2.0028   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102    0.7652    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    0.1521   -0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    1.2045    0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    1.0423    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    1.4526    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    1.3126    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4369    0.7795   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950    0.6580   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    0.7584   -3.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.4287   -0.9152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438    0.2922   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498    0.6423   -2.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1014    0.5687   -2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9958    0.1455   -1.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4010    0.0281   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7554    0.5302   -3.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3386   -0.4019   -1.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9283   -0.9639   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8636   -2.3762   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4562   -2.9991    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1366   -2.3056    1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7508   -3.0317    2.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6602   -4.2903    2.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4393   -2.3597    3.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2165   -0.9617    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6117   -0.2694    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7803    1.0582    0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4351    2.1427   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6826    2.7902   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9389    3.2346    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4988   -0.2123   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3597   -0.6324    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310   -0.1383   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -0.5224    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912   -1.8907    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9858   -2.3740    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -2.0866    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    0.3742   -1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    0.5142   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -2.5504    2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266   -1.1467    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.9975    3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    0.8226    2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8733   -0.6192    3.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    2.1748    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3970    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4629   -0.8138    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6621   -1.4139   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2993    0.3916    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1131   -0.6858   -3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4586   -1.0926   -4.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7744    0.4873   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4367    0.8882    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8754    2.3322   -2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6213    2.9645   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    1.7462    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    1.8647    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708    1.6545    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232    0.3754    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64104  1  0
 64105  1  0
 64106  1  0
 65107  1  0
 65108  1  0
 65109  1  0
  6 72  1  0
M  CHG  2  22   1  24  -1
M  END


  Mrv1652309032207132D          

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 35 66  1  0  0  0  0
 66 67  2  0  0  0  0
 32 67  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
NP0169300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C(NC(=O)C1=CC=C(C=C1)N=C(O)C1=CC=C(C=C1)[N+]([O-])=O)C(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=C(C(O)=NC2=CC=C(C=C2OC(C)C)C(O)=O)C(O)=C1OC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H44N6O15/c1-23(2)66-35-22-28(45(59)60)12-20-33(35)49-43(57)32-19-21-34(38(37(32)53)67-24(3)4)50-41(55)25-6-15-30(16-7-25)48-44(58)36(39(65-5)46(61)62)51-42(56)26-8-13-29(14-9-26)47-40(54)27-10-17-31(18-11-27)52(63)64/h6-24,36,39,53H,1-5H3,(H,47,54)(H,48,58)(H,49,57)(H,50,55)(H,51,56)(H,59,60)(H,61,62)

> <INCHI_KEY>
COERGQLNLZNYLZ-UHFFFAOYSA-N

> <FORMULA>
C46H44N6O15

> <MOLECULAR_WEIGHT>
920.885

> <EXACT_MASS>
920.286464741

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
95.78849472420588

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-(propan-2-yloxy)phenyl](hydroxy)methylidene}amino)-3-(propan-2-yloxy)benzoic acid

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
7.720760717999999

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6599336419552313

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9837754235828178

> <JCHEM_PKA_STRONGEST_BASIC>
-5.37988910576338

> <JCHEM_POLAR_SURFACE_AREA>
318.14000000000004

> <JCHEM_REFRACTIVITY>
245.9432

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.669 -18.480   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.336 -25.410   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668 -25.410   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -30.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.002 -32.340   0.000  0.00  0.00           N+1
HETATM   23  O   UNK     0       6.668 -33.110   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336 -33.110   0.000  0.00  0.00           O-1
HETATM   25  C   UNK     0       6.668 -30.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      12.003 -14.630   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      17.338 -10.010   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      24.006  -7.700   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      22.673  -5.390   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      28.007  -0.770   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      29.341  -3.080   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      25.340  -6.930   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26                                                       
CONECT   26   25   18                                                       
CONECT   27   14   28                                                       
CONECT   28   27   11                                                       
CONECT   29    7   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   67                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   66                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   61                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   59                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   49   54                                                       
CONECT   54   53   46   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   42   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   39   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   35   67                                                       
CONECT   67   66   32                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₄₄N₆O₁₅

Average Mass

920.8850 Da

Monoisotopic Mass

920.28646 Da

IUPAC Name

4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-(propan-2-yloxy)phenyl](hydroxy)methylidene}amino)-3-(propan-2-yloxy)benzoic acid

Traditional Name

4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid

CAS Registry Number

Not Available

SMILES

COC(C(NC(=O)C1=CC=C(C=C1)N=C(O)C1=CC=C(C=C1)[N+]([O-])=O)C(=O)NC1=CC=C(C=C1)C(=O)NC1=CC=C(C(O)=NC2=CC=C(C=C2OC(C)C)C(O)=O)C(O)=C1OC(C)C)C(O)=O

InChI Identifier

InChI=1S/C46H44N6O15/c1-23(2)66-35-22-28(45(59)60)12-20-33(35)49-43(57)32-19-21-34(38(37(32)53)67-24(3)4)50-41(55)25-6-15-30(16-7-25)48-44(58)36(39(65-5)46(61)62)51-42(56)26-8-13-29(14-9-26)47-40(54)27-10-17-31(18-11-27)52(63)64/h6-24,36,39,53H,1-5H3,(H,47,54)(H,48,58)(H,49,57)(H,50,55)(H,51,56)(H,59,60)(H,61,62)

InChI Key

COERGQLNLZNYLZ-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
Corallococcus coralloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Aspartic acid or derivatives
Acylaminobenzoic acid or derivatives
N-acyl-alpha amino acid or derivatives
Hippuric acid or derivatives
Alpha-amino acid amide
Salicylic acid or derivatives
Salicylamide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Nitrobenzene
Benzoic acid
Benzoic acid or derivatives
Benzamide
Phenoxy compound
Nitroaromatic compound
N-arylamide
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acyl
Monosaccharide
Fatty amide
Dicarboxylic acid or derivatives
Vinylogous acid
Organic nitro compound
Secondary carboxylic acid amide
C-nitro compound
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.46	ALOGPS
logP	7.72	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	318.14 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	245.94 m³·mol⁻¹	ChemAxon
Polarizability	95.79 Å³	ChemAxon
Number of Rings	5	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

121373853

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid (NP0169300)

MOL for NP0169300 (4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid)

3D MOL for NP0169300 (4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid)

3D SDF for NP0169300 (4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid)

3D-SDF for NP0169300 (4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid)

PDB for NP0169300 (4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid)

3D PDB for NP0169300 (4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid)

SMILES for NP0169300 (4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid)

INCHI for NP0169300 (4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid)

Structure for NP0169300 (4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid)

3D Structure for NP0169300 (4-({[4-(4-{3-carboxy-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-methoxypropanamido}benzamido)-2-hydroxy-3-isopropoxyphenyl](hydroxy)methylidene}amino)-3-isopropoxybenzoic acid)