NP-MRD: Showing NP-Card for n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid (NP0243716)

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Record Information

Version

2.0

Created at

2022-09-07 04:19:38 UTC

Updated at

2022-09-07 04:19:38 UTC

NP-MRD ID

NP0243716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid

Description

N-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]Pentacosa-1(24),11,14,17,21(25),22-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboximidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid is found in Hibiscus syriacus. N-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]Pentacosa-1(24),11,14,17,21(25),22-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501522D          

 50 53  0  0  0  0            999 V2000
    4.8015    0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -1.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   -2.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3522   -1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549   -0.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250   -3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329   -3.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -4.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -4.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -5.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -6.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -6.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149   -7.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -7.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -6.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -5.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -5.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336   -4.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -5.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -5.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -4.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -3.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -2.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    0.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -0.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.4091    0.0000 N   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
    0.8423   -1.1709    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.1639    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -1.4121    0.4104 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9019   -2.6937   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -3.5905    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2898   -4.6792    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -5.4705    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -5.3455    1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -4.3894    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -4.3085    1.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -5.0996   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -6.3868   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789   -4.2923   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -3.5690    0.7667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -2.1670    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -1.7662    2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114   -1.1516    0.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0206   -1.6498   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532   -2.0109    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3422   -2.4999   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373   -0.7541    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -0.6329   -0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252    0.7522   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    1.1979   -2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    1.7681   -0.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6750    3.1321   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    4.2525    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8127    5.5851   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6204    4.1409    1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    1.4648    0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    2.0428    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421    2.5805    2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4343    3.7216    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    3.9299   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1908   -0.2773   -0.5660 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2871    1.0493   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551    0.4977   -2.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2712    2.0690   -0.6251 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9529    1.7157    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    1.0200    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    1.7021   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6667    1.7193   -1.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4400   -0.4428    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.1452    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -1.8414    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -1.4529    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -2.4505   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -3.3051   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -3.0692   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7816   -5.9550    2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -3.6948    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -3.5849   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0869   -3.2824   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9805   -0.0360    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190    2.7519   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 45 97  1  1
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 47100  1  0
 47101  1  0
 50102  1  0
M  END


  Mrv1533004261501522D          

 50 53  0  0  0  0            999 V2000
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    5.3207   -2.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8549   -0.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250   -3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9214   -4.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1228   -6.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149   -7.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -7.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -6.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -5.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -5.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336   -4.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -5.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -5.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -4.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450   -3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -3.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -1.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -2.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558   -1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    0.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -0.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.4091    0.0000 N   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC2=CC(=CC=C2O)C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C1NC(=O)C1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N6O8/c1-6-21-16-23-17-22(9-11-28(23)43)29(44)18-37-32(46)25(14-19(2)3)39-34(48)26(15-20(4)5)40-35(49)27-8-7-13-42(27)36(50)31(21)41-33(47)24-10-12-30(45)38-24/h9,11,17,19-21,24-27,31,43H,6-8,10,12-16,18H2,1-5H3,(H,37,46)(H,38,45)(H,39,48)(H,40,49)(H,41,47)

> <INCHI_KEY>
JUKVVIWIAJNXDN-UHFFFAOYSA-N

> <FORMULA>
C36H52N6O8

> <MOLECULAR_WEIGHT>
696.846

> <EXACT_MASS>
696.384662658

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.81587673810027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-ethyl-24-hydroxy-13,16-bis(2-methylpropyl)-5,11,14,17,20-pentaoxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),21,23-trien-4-yl]-5-oxopyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.0277213943333339

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.216699257713326

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.567477345672577

> <JCHEM_PKA_STRONGEST_BASIC>
-2.191238622938744

> <JCHEM_POLAR_SURFACE_AREA>
203.10999999999999

> <JCHEM_REFRACTIVITY>
183.14980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-ethyl-24-hydroxy-13,16-bis(2-methylpropyl)-5,11,14,17,20-pentaoxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),21,23-trien-4-yl]-5-oxopyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       8.963   0.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.717  -0.163   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.879  -1.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.265  -1.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.331  -2.137   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.602  -3.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.932  -5.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.507  -4.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.446  -3.762   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.857  -2.339   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.796  -1.118   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.820  -6.212   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.341  -5.781   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.187  -7.707   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.075  -8.773   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.441 -10.269   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.920 -10.699   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.329 -11.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.696 -12.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.174 -13.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.541 -14.756   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.286 -12.195   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.851 -10.904   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.484  -9.408   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.596  -8.342   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.005  -8.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.893 -10.043   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.415  -9.612   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.303 -10.678   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.048  -8.117   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.639  -7.482   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.751  -6.416   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.229  -6.847   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.384  -4.921   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.027  -4.192   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.301  -2.677   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.636  -2.573   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.496  -3.855   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.130  -2.360   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.651  -1.929   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.242  -1.294   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       5.843   0.193   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       4.355   0.591   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.266  -0.498   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.956   2.079   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.925   3.276   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.086   4.567   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.598   4.168   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.401   5.137   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0       2.518   2.630   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    3   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
N-[3-Ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0,]pentacosa-1(24),11,14,17,21(25),22-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboximidate	Generator
N-[3-Ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(24),11,14,17,21(25),22-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboximidate	Generator

Chemical Formula

C₃₆H₅₂N₆O₈

Average Mass

696.8460 Da

Monoisotopic Mass

696.38466 Da

IUPAC Name

N-[3-ethyl-24-hydroxy-13,16-bis(2-methylpropyl)-5,11,14,17,20-pentaoxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),21,23-trien-4-yl]-5-oxopyrrolidine-2-carboxamide

Traditional Name

N-[3-ethyl-24-hydroxy-13,16-bis(2-methylpropyl)-5,11,14,17,20-pentaoxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),21,23-trien-4-yl]-5-oxopyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CCC1CC2=CC(=CC=C2O)C(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C1NC(=O)C1CCC(=O)N1

InChI Identifier

InChI=1S/C36H52N6O8/c1-6-21-16-23-17-22(9-11-28(23)43)29(44)18-37-32(46)25(14-19(2)3)39-34(48)26(15-20(4)5)40-35(49)27-8-7-13-42(27)36(50)31(21)41-33(47)24-10-12-30(45)38-24/h9,11,17,19-21,24-27,31,43H,6-8,10,12-16,18H2,1-5H3,(H,37,46)(H,38,45)(H,39,48)(H,40,49)(H,41,47)

InChI Key

JUKVVIWIAJNXDN-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
Hibiscus syriacus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Pyrrolidone
2-pyrrolidone
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Ketone
Lactam
Organoheterocyclic compound
Azacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.84	ALOGPS
logP	1.03	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	183.15 m³·mol⁻¹	ChemAxon
Polarizability	73.82 Å³	ChemAxon
Number of Rings	4	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-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid (NP0243716)

MOL for NP0243716 (n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

3D MOL for NP0243716 (n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

3D SDF for NP0243716 (n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

3D-SDF for NP0243716 (n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

PDB for NP0243716 (n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

3D PDB for NP0243716 (n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

SMILES for NP0243716 (n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

INCHI for NP0243716 (n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

Structure for NP0243716 (n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)

3D Structure for NP0243716 (n-[3-ethyl-11,14,17,24-tetrahydroxy-13,16-bis(2-methylpropyl)-5,20-dioxo-6,12,15,18-tetraazatricyclo[19.3.1.0⁶,¹⁰]pentacosa-1(25),11,14,17,21,23-hexaen-4-yl]-5-hydroxy-3,4-dihydro-2h-pyrrole-2-carboximidic acid)