NP-MRD: Showing NP-Card for n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid (NP0330707)

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Record Information

Version

1.0

Created at

2022-09-12 16:19:01 UTC

Updated at

2022-09-12 16:19:01 UTC

NP-MRD ID

NP0330707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid

Description

Thalassospiramide C1 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 Thalassospiramide C1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218192D          

 58 60  0  0  1  0            999 V2000
  -10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    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  1  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  4  0  0  0
 10 12  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  4  0  0  0
 22 24  2  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  4  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 43 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
 29 55  1  0  0  0  0
 25 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
   11.7366    0.2027    1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516    1.6513    2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.4266    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    2.0899    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936    0.7204   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824    0.3782   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    0.3176    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.4916    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261    1.2386    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    0.9546    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.6230    0.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    0.9805   -0.7983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    0.7009   -1.7490 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3304    0.8142   -3.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -0.1278   -3.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406    0.1732   -3.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045   -0.7451   -3.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3977   -1.9871   -4.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -2.8984   -4.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -2.2807   -4.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -1.3824   -4.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -0.6687   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -1.7718   -1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -0.7580   -1.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -1.6380   -1.1361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6203   -1.1989    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.1556    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -0.8896   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -0.4399    0.9570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9272   -1.4845    1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -1.6108    2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4269    0.1287    4.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7945   -1.3402    2.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2789   -2.7071    2.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0758   -2.5566    4.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627   -3.3714    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0029   -0.5430    1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934   -0.8768    2.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0247    0.6346    1.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1196    1.5709    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0186    0.8598    0.1342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3924    1.2423   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8116    2.5933   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1419    2.9353   -1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5856    4.2326   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6606    5.2175   -2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0486    6.5328   -2.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8733    3.5899   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0463    2.8601    0.9029 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8777   -0.0849    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0280   -0.4193    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7789    0.0220    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4128    2.1593    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7272    1.8096    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    3.5176    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822    2.4103    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7920    2.5001    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    2.7896   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725    0.5201   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6371   -0.0576    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902    1.0412   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381   -0.6448   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9377   -0.5533    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -0.1124   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078    2.4097    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923    1.6845    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    2.1461    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667    0.4051    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    0.6128    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    1.4625   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.5079   -3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0550    1.1560   -3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546   -0.4594   -3.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7639   -3.0156   -5.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165   -3.2785   -4.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3393   -2.2753   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -1.6188   -2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.9039    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    0.4765    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -2.3645    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -2.5391    3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    1.1086    4.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2060   -1.6156    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450   -3.2957    2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7417   -3.3438    4.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1717   -2.7713    3.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9448   -1.5832    4.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0330707

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N[C@@H](C(C)C)C(O)=N[C@H]1COC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](N=C(O)C=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H63N5O9/c1-7-8-9-10-11-12-13-14-37(52)46-35(25-30-15-20-33(50)21-16-30)41(54)48-39(28(2)3)42(55)45-32-19-24-38(53)47-40(29(4)5)43(56)49(6)36(44(57)58-27-32)26-31-17-22-34(51)23-18-31/h15-24,28-29,32,35-36,39-40,50-51H,7-14,25-27H2,1-6H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)/t32-,35+,36+,39+,40+/m1/s1

> <INCHI_KEY>
PSHAGCOWUBTMAT-JZLPEXKTSA-N

> <FORMULA>
C44H63N5O9

> <MOLECULAR_WEIGHT>
806.014

> <EXACT_MASS>
805.462578629

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.90067064229329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S)-1-{[(1S)-1-{[(3S,6S,11R)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5-dioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid

> <JCHEM_LOGP>
8.607694714505213

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.171339842830843

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.532705930321913

> <JCHEM_PKA_STRONGEST_BASIC>
2.2789769374380735

> <JCHEM_POLAR_SURFACE_AREA>
217.42999999999995

> <JCHEM_REFRACTIVITY>
222.50920000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-{[(1S)-1-{[(3S,6S,11R)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.002   3.080   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -6.668   0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -0.000  -1.540   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.627  -3.717   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   13   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   56                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   55                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   45                                                       
CONECT   52   43   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   29                                                       
CONECT   56   25   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₃N₅O₉

Average Mass

806.0140 Da

Monoisotopic Mass

805.46258 Da

IUPAC Name

N-[(1S)-1-{[(1S)-1-{[(3S,6S,11R)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5-dioxo-6-(propan-2-yl)-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid

Traditional Name

N-[(1S)-1-{[(1S)-1-{[(3S,6S,11R)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N[C@@H](C(C)C)C(O)=N[C@H]1COC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](N=C(O)C=C1)C(C)C

InChI Identifier

InChI=1S/C44H63N5O9/c1-7-8-9-10-11-12-13-14-37(52)46-35(25-30-15-20-33(50)21-16-30)41(54)48-39(28(2)3)42(55)45-32-19-24-38(53)47-40(29(4)5)43(56)49(6)36(44(57)58-27-32)26-31-17-22-34(51)23-18-31/h15-24,28-29,32,35-36,39-40,50-51H,7-14,25-27H2,1-6H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)/t32-,35+,36+,39+,40+/m1/s1

InChI Key

PSHAGCOWUBTMAT-JZLPEXKTSA-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

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

Alpha-dipeptide
Cyclic depsipeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Macrolide lactam
Valine or derivatives
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
N-acyl-amine
Fatty amide
Benzenoid
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Lactone
Lactam
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	8.61	ChemAxon
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	2.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.43 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	222.51 m³·mol⁻¹	ChemAxon
Polarizability	89.9 Å³	ChemAxon
Number of Rings	3	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

139588323

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid (NP0330707)

MOL for NP0330707 (n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid)

3D MOL for NP0330707 (n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid)

3D SDF for NP0330707 (n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid)

3D-SDF for NP0330707 (n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid)

PDB for NP0330707 (n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid)

3D PDB for NP0330707 (n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid)

SMILES for NP0330707 (n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid)

INCHI for NP0330707 (n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid)

Structure for NP0330707 (n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid)

3D Structure for NP0330707 (n-[(1s)-1-{[(1s)-1-{[(3s,6s,11r)-8-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-4-methyl-2,5-dioxo-1-oxa-4,7-diazacyclododeca-7,9-dien-11-yl]-c-hydroxycarbonimidoyl}-2-methylpropyl]-c-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]decanimidic acid)