NP-MRD: Showing NP-Card for Antibiotic U 48160 (NP0062245)

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Record Information

Version

2.0

Created at

2022-04-28 06:54:57 UTC

Updated at

2022-04-28 06:54:58 UTC

NP-MRD ID

NP0062245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic U 48160

Description

N-[(1S,4R,7R,11R,14R,17S,20S,24S,29R)-6,19-dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]Nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on N-[(1S,4R,7R,11R,14R,17S,20S,24S,29R)-6,19-dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]Nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208552D          

 81 86  0  0  1  0            999 V2000
   -0.1541    5.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    4.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    4.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    5.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    3.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    2.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    2.5040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6485    3.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    3.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    5.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    4.3982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4715    4.0029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    3.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    2.3738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8668    1.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0279    0.5250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    0.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7467   -0.1400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -1.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    0.2301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5893    0.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    1.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    1.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188    2.1437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4541    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    2.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    1.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    0.3110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6177    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -0.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    1.2228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2115    1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    2.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -0.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321   -1.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   -0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -0.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0610    0.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4900    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2044    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2044   -0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4900   -0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    2.9392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1942    3.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492    3.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    4.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874    3.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    2.0173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    4.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    5.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3830    6.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    6.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    6.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    6.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    7.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    6.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  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
 10 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27 31  1  1  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 19 48  1  6  0  0  0
 48 49  1  0  0  0  0
 45 50  1  1  0  0  0
 41 51  1  6  0  0  0
 51 52  1  0  0  0  0
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 55 56  2  0  0  0  0
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 36 64  1  1  0  0  0
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 35 69  1  0  0  0  0
 20 70  1  6  0  0  0
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  2 78  1  0  0  0  0
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 80 81  2  0  0  0  0
  1 81  1  0  0  0  0
M  END

     RDKit          3D

153158  0  0  0  0  0  0  0  0999 V2000
   -0.0484    4.3461   -3.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785    2.7310   -3.1088 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    2.0871   -1.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0670    0.4654   -1.1642 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -0.7347   -2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -1.9055   -1.5188 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6664   -2.0090   -2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090   -2.0578   -3.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -2.0534   -1.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -1.6156   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023   -2.4919    0.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5900   -3.9272    0.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2515   -4.1554    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480   -4.9126   -0.1347 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0056   -4.8745   -1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   -6.3446    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794   -1.9983    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -2.8793    1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -0.7528    0.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    0.4937    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    1.6066    0.8696 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2738    1.0834    1.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5206    1.1732    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    1.7316   -0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0701   -0.2715    2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4257   -0.4860    2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4664    0.1933    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2765    0.6375    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0862    0.4117    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    0.8515    0.7927 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    2.7940    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    2.7239    2.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701    3.9480    1.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294    3.9706    0.4486 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9580    3.5902   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    3.2407    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    3.2809    2.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653    2.5407    0.6461 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    1.1995    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    3.0364   -0.3633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5750    3.3976    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3617    5.5788   -1.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8092    5.6460   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    6.5772   -2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2370    2.6644   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460    3.0612    0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6389    0.7352   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970   -0.3455   -0.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1236   -1.1987   -0.5390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809   -1.3017    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9835   -0.6180    1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851   -2.1291    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4087   -2.9250    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4298   -3.6814    0.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8039   -3.7133    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208552D          

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    2.8305    6.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    6.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    6.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959    7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    7.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    6.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  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
 10 29  1  0  0  0  0
 29 30  2  0  0  0  0
 27 31  1  1  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
 46 48  1  0  0  0  0
 19 48  1  6  0  0  0
 48 49  1  0  0  0  0
 45 50  1  1  0  0  0
 41 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 54 59  2  0  0  0  0
 57 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 56 63  1  0  0  0  0
 36 64  1  1  0  0  0
 64 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 35 69  1  0  0  0  0
 20 70  1  6  0  0  0
 70 71  1  0  0  0  0
 16 72  1  0  0  0  0
 15 73  1  1  0  0  0
 73 74  1  6  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
  2 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
  1 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS[C@@H]1SC[C@H]2N(C)C(=O)[C@@H](C)NC(=O)[C@@H](COC(=O)[C@@H]([C@@H](C)C(C)C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@H](COC(=O)[C@H]([C@H](C)C(C)C)N(C)C2=O)NC(=O)C1=CN=C2C=CC=CC2=N1)NC(=O)C1=CN=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C55H72N12O12S2/c1-27(2)29(5)42-53(76)78-24-40(63-46(69)38-23-57-34-19-15-17-21-36(34)61-38)48(71)59-32(8)50(73)67(12)44-52(75)66(11)43(30(6)28(3)4)54(77)79-25-39(62-45(68)37-22-56-33-18-14-16-20-35(33)60-37)47(70)58-31(7)49(72)64(9)41(51(74)65(42)10)26-81-55(44)80-13/h14-23,27-32,39-44,55H,24-26H2,1-13H3,(H,58,70)(H,59,71)(H,62,68)(H,63,69)/t29-,30+,31-,32+,39-,40+,41-,42+,43-,44-,55-/m1/s1

> <INCHI_KEY>
WNYOPINACXXCOV-PIQDJCJPSA-N

> <FORMULA>
C55H72N12O12S2

> <MOLECULAR_WEIGHT>
1157.37

> <EXACT_MASS>
1156.483408154

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
120.46104678341848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,4R,7R,11R,14R,17S,20S,24S,29R)-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-29-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.372476167999998

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.248757632546845

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.647085316618702

> <JCHEM_PKA_STRONGEST_BASIC>
0.5768288931230079

> <JCHEM_POLAR_SURFACE_AREA>
301.79999999999995

> <JCHEM_REFRACTIVITY>
296.765

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,4R,7R,11R,14R,17S,20S,24S,29R)-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-29-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.288  10.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.808  10.470   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.356   9.031   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.384   7.837   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.137   8.082   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.685   9.521   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.932   6.398   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.452   6.153   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.930   5.168   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.666   4.674   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.211   6.148   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.214   7.352   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.527   8.221   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.919   9.755   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.103   8.210   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.480   7.472   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.970   5.983   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.983   7.214   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.653   4.431   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.218   2.660   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       7.519   0.980   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       7.495  -0.647   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.541   0.546   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       5.127  -0.261   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.544  -0.368   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.006  -1.941   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.182   0.430   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.100   1.579   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.658   3.096   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.894   2.636   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.070  -0.822   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.193  -1.955   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.969   1.954   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.157   2.298   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       9.178   3.083   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      10.488   4.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.048   3.816   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.578   4.518   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.592   2.343   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.711   1.050   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.203   0.581   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.620   0.975   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.711  -0.704   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       6.791   1.720   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       5.247   2.283   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.128   3.379   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.598   3.439   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       5.088   4.585   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       3.813   5.404   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.587   2.123   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      10.988  -1.004   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      12.380  -1.808   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.380  -3.348   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.714  -1.038   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      15.047  -1.808   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      16.381  -1.038   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.381   0.502   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      15.047   1.272   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      13.714   0.502   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.715   1.272   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.048   0.502   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.048  -1.038   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.715  -1.808   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      11.447   5.487   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.563   7.119   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.785   6.371   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.692   7.909   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.163   5.684   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       8.480   4.802   0.000  0.00  0.00           C+0
HETATM   70  S   UNK     0       8.517   3.766   0.000  0.00  0.00           S+0
HETATM   71  C   UNK     0      10.107   2.958   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.011   9.021   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       5.549   9.862   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.315  11.324   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.284  11.459   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.842  11.999   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.473  12.437   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -2.780  11.664   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.232  13.104   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -0.712  13.349   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       0.260  12.155   0.000  0.00  0.00           C+0
CONECT    1    2    6   81                                                  
CONECT    2    1    3   78                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   73                                                  
CONECT   16   15   17   72                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   48                                                  
CONECT   20   19   21   70                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   10   30                                                  
CONECT   30   29                                                            
CONECT   31   27                                                            
CONECT   32   24                                                            
CONECT   33   23   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   69                                                  
CONECT   36   35   37   64                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   51                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   19   49                                                  
CONECT   49   48                                                            
CONECT   50   45                                                            
CONECT   51   41   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   63                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   57   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   56                                                       
CONECT   64   36   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   35                                                            
CONECT   70   20   71                                                       
CONECT   71   70                                                            
CONECT   72   16                                                            
CONECT   73   15   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78    2   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80    1                                                       
MASTER        0    0    0    0    0    0    0    0   81    0  172    0
END

View in JSmol

Synonyms

Value	Source
N-[(1S,4R,7R,11R,14R,17S,20S,24S,29R)-6,19-Dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidate	Generator
N-[(1S,4R,7R,11R,14R,17S,20S,24S,29R)-6,19-Dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-29-(methylsulphanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidate	Generator
N-[(1S,4R,7R,11R,14R,17S,20S,24S,29R)-6,19-Dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-29-(methylsulphanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid	Generator

Chemical Formula

C₅₅H₇₂N₁₂O₁₂S₂

Average Mass

1157.3700 Da

Monoisotopic Mass

1156.48341 Da

IUPAC Name

N-[(1S,4R,7R,11R,14R,17S,20S,24S,29R)-2,4,12,15,17,25-hexamethyl-24-[(2R)-3-methylbutan-2-yl]-11-[(2S)-3-methylbutan-2-yl]-29-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CS[C@@H]1SC[C@H]2N(C)C(=O)[C@@H](C)NC(=O)[C@@H](COC(=O)[C@@H]([C@@H](C)C(C)C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@H](COC(=O)[C@H]([C@H](C)C(C)C)N(C)C2=O)NC(=O)C1=CN=C2C=CC=CC2=N1)NC(=O)C1=CN=C2C=CC=CC2=N1

InChI Identifier

InChI=1S/C55H72N12O12S2/c1-27(2)29(5)42-53(76)78-24-40(63-46(69)38-23-57-34-19-15-17-21-36(34)61-38)48(71)59-32(8)50(73)67(12)44-52(75)66(11)43(30(6)28(3)4)54(77)79-25-39(62-45(68)37-22-56-33-18-14-16-20-35(33)60-37)47(70)58-31(7)49(72)64(9)41(51(74)65(42)10)26-81-55(44)80-13/h14-23,27-32,39-44,55H,24-26H2,1-13H3,(H,58,70)(H,59,71)(H,62,68)(H,63,69)/t29-,30+,31-,32+,39-,40+,41-,42+,43-,44-,55-/m1/s1

InChI Key

WNYOPINACXXCOV-PIQDJCJPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolactam
Alpha-amino acid ester
Diazanaphthalene
Quinoxaline
Alpha-amino acid or derivatives
Benzenoid
Pyrazine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Thioacetal
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen 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	3.31	ALOGPS
logP	2.37	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.65	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	301.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	296.76 m³·mol⁻¹	ChemAxon
Polarizability	120.46 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

163056444

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic U 48160 (NP0062245)

MOL for NP0062245 (Antibiotic U 48160)

3D MOL for NP0062245 (Antibiotic U 48160)

3D SDF for NP0062245 (Antibiotic U 48160)

3D-SDF for NP0062245 (Antibiotic U 48160)

PDB for NP0062245 (Antibiotic U 48160)

3D PDB for NP0062245 (Antibiotic U 48160)

SMILES for NP0062245 (Antibiotic U 48160)

INCHI for NP0062245 (Antibiotic U 48160)

Structure for NP0062245 (Antibiotic U 48160)

3D Structure for NP0062245 (Antibiotic U 48160)