NP-MRD: Showing NP-Card for n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid (NP0289802)

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Record Information

Version

2.0

Created at

2022-09-09 20:10:18 UTC

Updated at

2022-09-09 20:10:19 UTC

NP-MRD ID

NP0289802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid

Description

N-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic 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. n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid is found in Streptomyces tumescens. Based on a literature review very few articles have been published on N-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092222102D          

 50 51  0  0  0  0            999 V2000
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    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
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -9.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    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
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   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
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 16  7  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  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
 20 22  1  0  0  0  0
 23 19  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 26  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

107108  0  0  0  0  0  0  0  0999 V2000
   -2.5612    4.6017   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    4.3743   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    3.3873    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    2.5793    0.9614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    1.8680    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    1.3262    2.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    1.4576    0.4737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6667    2.2023    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9036    1.9659    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421    2.8424   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3846    2.6907   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2430    1.6416   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4070    1.4995   -1.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9200    0.7583   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7626    0.9247    0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7771    0.1540    0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7838   -1.0389    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9580   -1.8496    0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -1.8637    0.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0278   -1.7329   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -0.3176   -1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471   -2.1395   -2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.4669    1.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5613   -1.4628    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -0.8176    3.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -2.1536    1.1768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7065   -3.6327    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4943   -4.2741    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2580   -5.6749   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -1.5470   -0.0573 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0840    0.1598    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1290   -1.1148   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    1.0150    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8521    1.8424   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395    2.6076   -1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    1.5153    0.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8735    1.9420    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    2.1018    1.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7664    1.8179    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0699   -0.4184   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -1.3551   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7115   -3.0581   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -2.4305   -3.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180   -1.2784    3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8911   -4.1131    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -3.7841    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -3.6636   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2882   -6.2942    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9514    1.6896    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4575    1.2719   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9950    2.9973   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3148    3.5488   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    2.0804   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3794    1.1085    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 72  1  0
M  END


  Mrv1652309092222102D          

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    5.7158   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -3.7125    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
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    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
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   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
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 16  7  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  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
 20 22  1  0  0  0  0
 23 19  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31 26  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0289802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(C)CC(C)C(O)=NC1C(C)OC(=O)C(=CC)N=C(O)C(CC2=CC=C(O)C=C2)N=C(O)C(N=C(O)C(CC(C)C)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H57N5O8/c1-10-12-22(7)18-23(8)32(44)42-31-24(9)50-37(49)27(11-2)38-33(45)29(19-25-13-15-26(43)16-14-25)40-35(47)30(21(5)6)41-34(46)28(17-20(3)4)39-36(31)48/h11,13-16,20-24,28-31,43H,10,12,17-19H2,1-9H3,(H,38,45)(H,39,48)(H,40,47)(H,41,46)(H,42,44)

> <INCHI_KEY>
CUJBKWCXRLZJMY-UHFFFAOYSA-N

> <FORMULA>
C37H57N5O8

> <MOLECULAR_WEIGHT>
699.89

> <EXACT_MASS>
699.420713815

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
76.80059158140371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid

> <JCHEM_LOGP>
6.601600393610699

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.871580339871182

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.07136921319448

> <JCHEM_PKA_STRONGEST_BASIC>
5.3556921040082415

> <JCHEM_POLAR_SURFACE_AREA>
209.47999999999996

> <JCHEM_REFRACTIVITY>
191.72510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      13.337 -13.860   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.338 -20.790   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.669 -15.400   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336 -17.710   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.628 -18.347   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.668 -16.170   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       6.668 -13.090   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.337 -10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16    7   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   34   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

View in JSmol

Synonyms

Value	Source
N-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidate	Generator

Chemical Formula

C₃₇H₅₇N₅O₈

Average Mass

699.8900 Da

Monoisotopic Mass

699.42071 Da

IUPAC Name

Traditional Name

N-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid

CAS Registry Number

Not Available

SMILES

CCCC(C)CC(C)C(O)=NC1C(C)OC(=O)C(=CC)N=C(O)C(CC2=CC=C(O)C=C2)N=C(O)C(N=C(O)C(CC(C)C)N=C1O)C(C)C

InChI Identifier

InChI=1S/C37H57N5O8/c1-10-12-22(7)18-23(8)32(44)42-31-24(9)50-37(49)27(11-2)38-33(45)29(19-25-13-15-26(43)16-14-25)40-35(47)30(21(5)6)41-34(46)28(17-20(3)4)39-36(31)48/h11,13-16,20-24,28-31,43H,10,12,17-19H2,1-9H3,(H,38,45)(H,39,48)(H,40,47)(H,41,46)(H,42,44)

InChI Key

CUJBKWCXRLZJMY-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
Streptomyces tumescens	LOTUS Database	35616633

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
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Enoate ester
Cyclic carboximidic acid
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Polyol
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	6.6	ChemAxon
pKa (Strongest Acidic)	1.07	ChemAxon
pKa (Strongest Basic)	5.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.48 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	191.73 m³·mol⁻¹	ChemAxon
Polarizability	76.8 Å³	ChemAxon
Number of Rings	2	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

75291419

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid (NP0289802)

MOL for NP0289802 (n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid)

3D MOL for NP0289802 (n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid)

3D SDF for NP0289802 (n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid)

3D-SDF for NP0289802 (n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid)

PDB for NP0289802 (n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid)

3D PDB for NP0289802 (n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid)

SMILES for NP0289802 (n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid)

INCHI for NP0289802 (n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid)

Structure for NP0289802 (n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid)

3D Structure for NP0289802 (n-{3-ethylidene-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-9-isopropyl-16-methyl-12-(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl}-2,4-dimethylheptanimidic acid)