NP-MRD: Showing NP-Card for Aplyronine A (NP0069585)

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Record Information

Version

2.0

Created at

2022-04-28 14:57:31 UTC

Updated at

2022-04-28 14:57:31 UTC

NP-MRD ID

NP0069585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aplyronine A

Description

(1E,3S,4R,5S,6R,9R,10R,11R)-4-(acetyloxy)-11-[(2S,4E,6R,8S,10E,12R,15S,16R,17R,18R)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl (2S)-2-(dimethylamino)propanoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Aplyronine A is found in Aplysia kurodai . Based on a literature review very few articles have been published on (1E,3S,4R,5S,6R,9R,10R,11R)-4-(acetyloxy)-11-[(2S,4E,6R,8S,10E,12R,15S,16R,17R,18R)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl (2S)-2-(dimethylamino)propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216572D          

 76 76  0  0  1  0            999 V2000
    4.2868    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    3.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 12 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 14 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 52 59  1  1  0  0  0
 46 60  1  1  0  0  0
 45 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 64 68  1  1  0  0  0
 38 69  1  1  0  0  0
 10 70  1  1  0  0  0
 70 71  1  0  0  0  0
  8 72  1  6  0  0  0
  5 73  1  0  0  0  0
  4 74  1  1  0  0  0
 74 75  1  0  0  0  0
  1 76  1  6  0  0  0
M  END

     RDKit          3D

177177  0  0  0  0  0  0  0  0999 V2000
   -8.5777   -5.5471   -1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9577   -6.5097   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3928   -6.3669   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -5.5289    0.1806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9417   -4.2658   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850   -4.1216   -1.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9257   -3.0368    0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5876   -1.8456   -0.4259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3275   -1.2149    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -2.1787    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -2.0476   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -0.9812   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505    0.2990   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    0.8738    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    1.7999    0.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    0.5163    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -0.1477    0.9596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6508   -1.1581    2.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7756   -0.4896    3.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -2.3809    1.7723 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4220   -3.1497    3.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -2.5301    1.2568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7625   -1.8973    2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -2.2826   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338   -2.4539   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107   -1.6963   -0.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2781   -2.2599   -1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249   -3.2523   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2878   -0.2452   -0.8226 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4652    0.6091   -0.3612 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7031    2.8115    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    4.2330    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    2.3661    1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357    0.4205   -1.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7084    0.8185   -2.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876    0.9621   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991    1.7946    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220    2.2111    0.8132 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0546    1.8263    2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    2.9593   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8438    3.2825   -1.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567    1.0180    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    1.8257   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0121    3.9602    0.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2848    5.0107    0.7597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0619    6.4054    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0172    5.2260    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    5.3271   -0.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3957    6.4664   -0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0992    7.2954   -1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4988    4.0753   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5934    2.9001   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3271    1.5744   -0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2550    1.6141    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204    0.5358   -0.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5626    1.0371    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7165   -0.8537   -0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5823   -1.2237   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526   -5.5563    1.5816 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282216572D          

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   13.5749   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 12 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 14 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 52 59  1  1  0  0  0
 46 60  1  1  0  0  0
 45 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 64 68  1  1  0  0  0
 38 69  1  1  0  0  0
 10 70  1  1  0  0  0
 70 71  1  0  0  0  0
  8 72  1  6  0  0  0
  5 73  1  0  0  0  0
  4 74  1  1  0  0  0
 74 75  1  0  0  0  0
  1 76  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0069585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@H](N(C)C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C\C=C\[C@@H](C[C@@H](C)C\C=C(C)\[C@@H](CC[C@H](C)[C@@H](O)[C@H]1C)OC)OC)[C@H](C)[C@H](O)[C@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)\C=C\N(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45-,46-,48-,49-,50+,51-,52+,53+,55+,56+,57+/m0/s1

> <INCHI_KEY>
JMXMEKJLQWJRHY-FBWWTHMVSA-N

> <FORMULA>
C59H101N3O14

> <MOLECULAR_WEIGHT>
1076.464

> <EXACT_MASS>
1075.728354944

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
120.38832265780952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,3S,4R,5S,6R,9R,10R,11R)-4-(acetyloxy)-11-[(2S,4E,6R,8S,10E,12R,15S,16R,17R,18R,20E,22E)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl (2S)-2-(dimethylamino)propanoate

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
7.720249765333332

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.930989381361197

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.328929399958575

> <JCHEM_PKA_STRONGEST_BASIC>
6.9889252891936655

> <JCHEM_POLAR_SURFACE_AREA>
200.14

> <JCHEM_REFRACTIVITY>
301.8912

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,3S,4R,5S,6R,9R,10R,11R)-4-(acetyloxy)-11-[(2S,4E,6R,8S,10E,12R,15S,16R,17R,18R,20E,22E)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl (2S)-2-(dimethylamino)propanoate

> <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       8.002  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.705   7.099   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       9.336   6.930   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.338   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      20.005  -8.470   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      21.339 -10.780   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      25.340  -6.930   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.340  -8.470   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      26.674  -9.240   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      18.672  -1.540   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      21.339   0.000   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      16.004   7.700   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      12.003  14.630   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       8.628  10.913   0.000  0.00  0.00           C+0
CONECT    1    2   25   76                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   74                                                  
CONECT    5    4    6   73                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   72                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   70                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24    1   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   14   39   69                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   61                                                  
CONECT   46   45   47   60                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   52                                                            
CONECT   60   46                                                            
CONECT   61   45   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   68                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   64                                                            
CONECT   69   38                                                            
CONECT   70   10   71                                                       
CONECT   71   70                                                            
CONECT   72    8                                                            
CONECT   73    5                                                            
CONECT   74    4   75                                                       
CONECT   75   74                                                            
CONECT   76    1                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  152    0
END

View in JSmol

Synonyms

Value	Source
(1E,3S,4R,5S,6R,9R,10R,11R)-4-(Acetyloxy)-11-[(2S,4E,6R,8S,10E,12R,15S,16R,17R,18R)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl (2S)-2-(dimethylamino)propanoic acid	Generator

Chemical Formula

C₅₉H₁₀₁N₃O₁₄

Average Mass

1076.4640 Da

Monoisotopic Mass

1075.72835 Da

IUPAC Name

(1E,3S,4R,5S,6R,9R,10R,11R)-4-(acetyloxy)-11-[(2S,4E,6R,8S,10E,12R,15S,16R,17R,18R,20E,22E)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl (2S)-2-(dimethylamino)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC[C@H](N(C)C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C\C=C\[C@@H](C[C@@H](C)C\C=C(C)\[C@@H](CC[C@H](C)[C@@H](O)[C@H]1C)OC)OC)[C@H](C)[C@H](O)[C@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)\C=C\N(C)C=O

InChI Identifier

InChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45-,46-,48-,49-,50+,51-,52+,53+,55+,56+,57+/m0/s1

InChI Key

JMXMEKJLQWJRHY-FBWWTHMVSA-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

Species Name	Source	Reference
Aplysia kurodai	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Macrolide
Alpha-amino acid ester
Alanine or derivatives
Alpha-amino acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	6.39	ALOGPS
logP	7.72	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	6.99	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	200.14 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	301.89 m³·mol⁻¹	ChemAxon
Polarizability	120.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162990071

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aplyronine A (NP0069585)

MOL for NP0069585 (Aplyronine A)

3D MOL for NP0069585 (Aplyronine A)

3D SDF for NP0069585 (Aplyronine A)

3D-SDF for NP0069585 (Aplyronine A)

PDB for NP0069585 (Aplyronine A)

3D PDB for NP0069585 (Aplyronine A)

SMILES for NP0069585 (Aplyronine A)

INCHI for NP0069585 (Aplyronine A)

Structure for NP0069585 (Aplyronine A)

3D Structure for NP0069585 (Aplyronine A)