NP-MRD: Showing NP-Card for 2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid (NP0218446)

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Record Information

Version

2.0

Created at

2022-09-05 19:06:59 UTC

Updated at

2022-09-05 19:06:59 UTC

NP-MRD ID

NP0218446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

SCHEMBL17795120 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. 2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid is found in Corallococcus coralloides. Based on a literature review very few articles have been published on SCHEMBL17795120.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052221072D          

 68 72  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 N   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
   15.0039   -2.8875    0.0000 O   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  1  0  0  0  0
 53 55  2  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 42 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 39 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 35 67  1  0  0  0  0
 67 68  2  0  0  0  0
 32 68  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
    4.8756    3.2570    3.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    3.4223    2.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    2.8186    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    1.9433    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    3.0664    0.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2649    3.6192   -0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574    4.8484   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    1.7705   -0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0751    0.9421   -0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0398    1.0155   -1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8019    1.8045   -2.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766    0.2976   -1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   -0.6914   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7807   -1.3257   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206   -1.0100   -1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0191   -1.5754   -1.5990 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8526   -2.3795   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5530   -3.4101   -2.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2144   -2.3552   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6231   -1.3752   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9039   -1.3135    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8386   -2.2653   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1811   -2.2147    0.1778 N   0  0  0  0  0  4  0  0  0  0  0  0
   18.9838   -3.0735   -0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800   -1.2061    1.0557 O   0  0  0  0  0  1  0  0  0  0  0  0
   16.4417   -3.2416   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1591   -3.2885   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5024    0.0080   -2.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2935    0.6133   -2.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    1.1519   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6090   -0.0497    0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    1.9302   -0.1486 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    1.4634    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    0.4571   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632    0.0781    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    0.6969    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    0.4056    2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862    0.5815    3.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -0.0346    1.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480   -0.3291    1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -0.2776    2.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -0.5619    3.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -0.9067    2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9930   -1.2268    2.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2040   -1.0679    4.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8461   -1.5626    2.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7237   -1.9352    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6648   -3.2569    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5333   -3.7125   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5191   -2.8501   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4934   -3.2594   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3894   -2.5110   -2.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4190   -4.5587   -2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6122   -1.5544   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6216   -0.7165   -0.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7458   -1.0976    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7784    0.1840    1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0806    1.2845    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1035    1.7791    1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0380    2.3882    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525   -0.9780    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1966   -1.3314    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346   -0.6879    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803   -0.7535   -0.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    0.3508   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405    0.4163   -2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645    0.3320   -2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    1.7280    1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    2.0856    1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3096    2.2614    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    3.7384   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    5.2317   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    4.7291   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    5.6184   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    2.1018   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704    0.3051    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8063   -0.9679   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0120   -2.1103   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6576   -4.3527   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8722   -0.6379   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2091   -0.5214    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1211   -4.0070   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8568   -4.0804   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2898    0.2801   -3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0307    1.4081   -3.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    2.9661   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608   -0.0503   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4836   -4.7400   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66107  1  0
 66108  1  0
 67109  1  0
 67110  1  0
 67111  1  0
  4 70  1  0
  2  1  1  0
M  CHG  2  23   1  25  -1
M  END


  Mrv1652309052221072D          

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   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
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 35 67  1  0  0  0  0
 67 68  2  0  0  0  0
 32 68  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
NP0218446

> <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(O)=O)C(O)=C2OC(C)C)C(O)=C1OC(C)C)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C46H45N7O15/c1-22(2)67-37-32(20-18-30(35(37)54)44(60)51-33-21-19-31(46(62)63)36(55)38(33)68-23(3)4)50-42(58)24-6-14-28(15-7-24)49-45(61)34(39(66-5)40(47)56)52-43(59)25-8-12-27(13-9-25)48-41(57)26-10-16-29(17-11-26)53(64)65/h6-23,34,39,54-55H,1-5H3,(H2,47,56)(H,48,57)(H,49,61)(H,50,58)(H,51,60)(H,52,59)(H,62,63)

> <INCHI_KEY>
QUGQHCSHBGAXCK-UHFFFAOYSA-N

> <FORMULA>
C46H45N7O15

> <MOLECULAR_WEIGHT>
935.9

> <EXACT_MASS>
935.297363777

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
96.68844516968082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
5.4336188648907155

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.5405981262378345

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.7555685963303675

> <JCHEM_PKA_STRONGEST_BASIC>
12.917654106610046

> <JCHEM_POLAR_SURFACE_AREA>
345.1500000000001

> <JCHEM_REFRACTIVITY>
260.6829

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-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  N   UNK     0       8.002 -13.860   0.000  0.00  0.00           N+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  O   UNK     0      28.007  -5.390   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      25.340  -6.930   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   68  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   68                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   67                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   62                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   60                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   55                                                  
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   55                                                  
CONECT   54   53                                                            
CONECT   55   53   46   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   42   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   39   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   35   68                                                       
CONECT   68   67   32                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₄₅N₇O₁₅

Average Mass

935.9000 Da

Monoisotopic Mass

935.29736 Da

IUPAC Name

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

Traditional Name

2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(C-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]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(O)=O)C(O)=C2OC(C)C)C(O)=C1OC(C)C)C(O)=N

InChI Identifier

InChI=1S/C46H45N7O15/c1-22(2)67-37-32(20-18-30(35(37)54)44(60)51-33-21-19-31(46(62)63)36(55)38(33)68-23(3)4)50-42(58)24-6-14-28(15-7-24)49-45(61)34(39(66-5)40(47)56)52-43(59)25-8-12-27(13-9-25)48-41(57)26-10-16-29(17-11-26)53(64)65/h6-23,34,39,54-55H,1-5H3,(H2,47,56)(H,48,57)(H,49,61)(H,50,58)(H,51,60)(H,52,59)(H,62,63)

InChI Key

QUGQHCSHBGAXCK-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
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Hippuric acid or derivatives
Acylaminobenzoic acid or derivatives
Alpha-amino acid amide
Hydroxybenzoic acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Salicylic acid
Nitrobenzene
Benzamide
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Nitroaromatic compound
Phenol ether
N-arylamide
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Fatty amide
Monosaccharide
Vinylogous acid
Organic nitro compound
Primary carboxylic acid amide
C-nitro compound
Secondary carboxylic acid amide
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Organic oxoazanium
Carbonyl group
Organic oxide
Organic zwitterion
Hydrocarbon derivative
Organic salt
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen 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	5.43	ChemAxon
pKa (Strongest Acidic)	-3.8	ChemAxon
pKa (Strongest Basic)	12.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	345.15 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	260.68 m³·mol⁻¹	ChemAxon
Polarizability	96.69 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

92135982

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid (NP0218446)

MOL for NP0218446 (2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid)

3D MOL for NP0218446 (2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid)

3D SDF for NP0218446 (2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid)

3D-SDF for NP0218446 (2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid)

PDB for NP0218446 (2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid)

3D PDB for NP0218446 (2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid)

SMILES for NP0218446 (2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid)

INCHI for NP0218446 (2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid)

Structure for NP0218446 (2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid)

3D Structure for NP0218446 (2-hydroxy-4-({hydroxy[2-hydroxy-4-(4-{2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(c-hydroxycarbonimidoyl)-3-methoxypropanamido}benzamido)-3-isopropoxyphenyl]methylidene}amino)-3-isopropoxybenzoic acid)