NP-MRD: Showing NP-Card for 18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione (NP0160404)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 18:21:15 UTC

Updated at

2022-09-02 18:21:15 UTC

NP-MRD ID

NP0160404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione

Description

18-Benzyl-11,20,23,26-tetrahydroxy-9-[(1H-imidazol-5-yl)methyl]-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]Triaconta-10,19,22,25-tetraene-2,8,17-trione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione is found in Stylissa massa. 18-Benzyl-11,20,23,26-tetrahydroxy-9-[(1H-imidazol-5-yl)methyl]-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]Triaconta-10,19,22,25-tetraene-2,8,17-trione is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520202D          

 54 59  0  0  0  0            999 V2000
    4.6863   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116   -0.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495   -1.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1379   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    0.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856    0.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8603    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6897    3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0906    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    2.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    3.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    4.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863    3.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    5.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    4.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    5.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    7.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    6.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384    5.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    3.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    4.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    2.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    0.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  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
 46 51  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
   -3.5119    4.2551    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    3.4584    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684    4.2630    2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    2.1129    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368    1.1119    0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2737    1.4994   -0.9312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    1.9518   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    2.8173   -2.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    1.5906   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    1.9632    0.1201 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    3.1205    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    3.7884    1.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    3.7325    0.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5379    5.2351    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    5.6968   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    4.4627   -1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    3.4268   -1.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    2.3837   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.5899   -2.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    2.0542   -1.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1636    3.2035   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4586    2.4604   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    1.0834    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    1.0958    0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    0.3484    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    0.4234    2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.5538    0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2094   -1.4425   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -2.2270   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -3.1566   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9470   -3.6459    0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701   -3.0620    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702   -2.2213    1.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586   -1.3709    1.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -1.9270    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -1.7150    2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -2.7649    0.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8451   -4.0407   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -4.7312    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -4.5651    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -3.3772    0.7383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4893   -2.8987    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -3.3023    1.2159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560   -1.9010   -0.6024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8083   -2.7064   -1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -3.7356   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -4.9924   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552   -6.0001   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -5.7710   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761   -4.5360   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -3.5530   -2.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -1.3084   -0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -0.1978    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049   -0.3195    1.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    3.8907   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    4.3761   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    5.3266    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    3.3596    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    5.2773    2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857    3.7800    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6694    4.3797    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180    2.2440    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    1.6883    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    0.9278    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435    1.4189   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    0.4832   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    2.0445   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    1.1965    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889    3.5212    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    5.5264    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    5.7347    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    5.8013   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    6.5904   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    4.4812   -3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    4.3767   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    1.6715   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    3.5078    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828    4.0413   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    2.4367   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    2.9666    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    0.9544    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883    0.2948   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.0989   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422   -0.7345   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -1.9966   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -3.4105   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927   -4.3558   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -3.2635    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.5703    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -2.2246   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -3.8781   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -4.6065   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -5.7606    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -4.1544    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128   -5.4636    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -4.4206    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -1.1357   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -3.1863   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -2.0159   -2.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512   -5.1728   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506   -6.9665   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581   -6.5268   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0341   -4.3250   -2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774   -2.6035   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246   -1.7304   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 27 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 44 52  1  0
 52 53  1  0
 53 54  2  0
 53  5  1  0
 17 13  1  0
 24 20  1  0
 33 29  1  0
 41 37  1  0
 51 46  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  1
  6 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 13 69  1  1
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 20 76  1  6
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 27 83  1  6
 28 84  1  0
 28 85  1  0
 30 86  1  0
 31 87  1  0
 32 88  1  0
 34 89  1  0
 37 90  1  6
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 44 97  1  6
 45 98  1  0
 45 99  1  0
 47100  1  0
 48101  1  0
 49102  1  0
 50103  1  0
 51104  1  0
 52105  1  0
M  END


  Mrv1533004231520202D          

 54 59  0  0  0  0            999 V2000
    4.6863   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -2.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116   -0.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3997   -0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495   -1.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1379   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    0.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5856    0.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8603    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6897    3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0906    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    2.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    3.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181    4.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863    3.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    5.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    4.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    5.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785    7.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    6.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384    5.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8365    3.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    4.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    2.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    2.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    1.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    0.6822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -0.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  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
 46 51  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
  5 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0160404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)CNC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC2=CNC=N2)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H51N9O7/c1-23(2)17-26-33(49)43-27(18-24-9-4-3-5-10-24)36(52)45-14-7-12-30(45)35(51)44-28(19-25-20-39-22-41-25)37(53)47-16-8-13-31(47)38(54)46-15-6-11-29(46)34(50)40-21-32(48)42-26/h3-5,9-10,20,22-23,26-31H,6-8,11-19,21H2,1-2H3,(H,39,41)(H,40,50)(H,42,48)(H,43,49)(H,44,51)

> <INCHI_KEY>
FPXIHDRBZNLDSM-UHFFFAOYSA-N

> <FORMULA>
C38H51N9O7

> <MOLECULAR_WEIGHT>
745.882

> <EXACT_MASS>
745.391145018

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.22238660516851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-benzyl-9-[(1H-imidazol-4-yl)methyl]-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triacontane-2,8,11,17,20,23,26-heptone

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-1.028284200333336

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.129347888624352

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.656293523677537

> <JCHEM_PKA_STRONGEST_BASIC>
6.534016900344044

> <JCHEM_POLAR_SURFACE_AREA>
206.00999999999996

> <JCHEM_REFRACTIVITY>
194.94379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-benzyl-9-(1H-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triacontane-2,8,11,17,20,23,26-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       8.748  -2.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.144  -3.328   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.281  -4.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.405  -2.443   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.268  -0.909   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.528  -0.024   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.813  -0.874   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.719  -2.411   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.191  -0.187   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      15.285   1.351   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      16.750   1.825   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.893   0.793   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.071   3.331   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.406   4.099   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.087   5.606   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.969   5.631   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      15.928   4.363   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.471   5.804   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.838   6.512   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.494   6.994   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.725   8.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.348   9.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.474   8.731   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      13.974   6.744   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      13.186   8.066   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.485   9.577   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.646   8.045   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.858   9.368   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.609  10.712   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.963  12.110   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.093  13.156   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.438  12.405   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      13.138  10.894   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      10.895   6.701   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.369   6.909   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.786   8.335   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.426   5.692   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.890   5.578   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.523   4.083   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.419   3.410   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       9.008   4.266   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       7.894   3.203   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.354   3.159   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.257   1.707   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.143   0.644   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.665   1.077   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.551   0.014   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.073   0.448   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.710   1.944   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.824   3.007   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.302   2.574   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       9.735   1.273   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       9.872  -0.261   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.611  -1.146   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
CONECT   34   27   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   44   53                                                       
CONECT   53   52    5   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₁N₉O₇

Average Mass

745.8820 Da

Monoisotopic Mass

745.39115 Da

IUPAC Name

18-benzyl-9-[(1H-imidazol-4-yl)methyl]-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triacontane-2,8,11,17,20,23,26-heptone

Traditional Name

18-benzyl-9-(1H-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triacontane-2,8,11,17,20,23,26-heptone

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)CNC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC2=CNC=N2)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C38H51N9O7/c1-23(2)17-26-33(49)43-27(18-24-9-4-3-5-10-24)36(52)45-14-7-12-30(45)35(51)44-28(19-25-20-39-22-41-25)37(53)47-16-8-13-31(47)38(54)46-15-6-11-29(46)34(50)40-21-32(48)42-26/h3-5,9-10,20,22-23,26-31H,6-8,11-19,21H2,1-2H3,(H,39,41)(H,40,50)(H,42,48)(H,43,49)(H,44,51)

InChI Key

FPXIHDRBZNLDSM-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
Stylissa massa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Azole
Imidazole
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Heteroaromatic compound
Lactam
Carboxamide group
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
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	0.86	ALOGPS
logP	-1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.66	ChemAxon
pKa (Strongest Basic)	6.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.01 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	194.94 m³·mol⁻¹	ChemAxon
Polarizability	76.22 Å³	ChemAxon
Number of Rings	6	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

73156238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione (NP0160404)

MOL for NP0160404 (18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione)

3D MOL for NP0160404 (18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione)

3D SDF for NP0160404 (18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione)

3D-SDF for NP0160404 (18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione)

PDB for NP0160404 (18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione)

3D PDB for NP0160404 (18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione)

SMILES for NP0160404 (18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione)

INCHI for NP0160404 (18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione)

Structure for NP0160404 (18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione)

3D Structure for NP0160404 (18-benzyl-11,20,23,26-tetrahydroxy-9-(3h-imidazol-4-ylmethyl)-21-(2-methylpropyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]triaconta-10,19,22,25-tetraene-2,8,17-trione)