NP-MRD: Showing NP-Card for Meleagrin E (NP0009029)

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Record Information

Version

2.0

Created at

2020-12-09 06:29:46 UTC

Updated at

2021-07-15 17:02:06 UTC

NP-MRD ID

NP0009029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Meleagrin E

Provided By

NPAtlas

Description

Meleagrin E is found in Penicillium sp. F23-2. Based on a literature review very few articles have been published on (1S,9R,14E)-11,15-dihydroxy-14-{[1-(6-hydroxy-2,6-dimethyl-4-oxoheptan-2-yl)-1H-imidazol-4-yl]methylidene}-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0¹,¹³.0³,⁸]Hexadeca-3,5,7,10,15-pentaen-12-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120303D          

 82 86  0  0  0  0            999 V2000
   -3.3578   -2.7230    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -1.9211   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840   -1.2045   -0.5831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6131   -2.2359   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -0.9278   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -0.0359    0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2743   -0.4112    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.2874    2.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -0.6783    3.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.2720    2.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    0.4245    3.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    0.6486    1.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.7328    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    0.4785    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0778    3.1397    1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    3.1342    2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3642    1.1733   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.4851   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027    0.5585   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112    1.1731   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804    0.6658   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654    0.8741   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777   -0.5394   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628   -0.2239    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4694   -0.8309    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3514   -0.5157   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
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  3  4  1  0  0  0  0
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  6  3  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
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  8 10  1  0  0  0  0
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M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -3.3578   -2.7230    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -1.9211   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2358   -0.9278   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -0.0359    0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2743   -0.4112    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.2874    2.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -0.6783    3.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.2720    2.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    0.4245    3.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6804    0.6658   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654    0.8741   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777   -0.5394   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628   -0.2239    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4694   -0.8309    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -1.9504    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2820   -1.8711   -3.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    1.6845   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    1.5787   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    2.4217    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0977    4.1820    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    2.8638    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619    4.1843   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3438    3.6517   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8121    1.3141   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3514   -0.5157   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  6  3  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  6
 17 29  1  0
 29 30  2  0
 13 31  1  0
 31 32  2  0
 31 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 34  6  1  0
 43 38  1  0
 43  6  1  0
 34 12  1  0
 30 15  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  5 52  1  0
  7 53  1  0
  9 54  1  0
 14 55  1  0
 16 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
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 21 64  1  0
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 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 33 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
M  END


  Mrv1652307012120303D          

 82 86  0  0  0  0            999 V2000
   -3.3578   -2.7230    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -1.9211   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840   -1.2045   -0.5831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6131   -2.2359   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -0.9278   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -0.0359    0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2743   -0.4112    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.2874    2.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -0.6783    3.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.2720    2.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    0.4245    3.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    0.6486    1.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.7328    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    0.4785    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    0.5951    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665   -0.3252    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    0.0271    0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -0.6770   -0.0358 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8067   -0.9737    1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.9941   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127    0.2279   -0.7497 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6280   -0.4472   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7866   -1.5647   -0.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7537    0.2299   -1.5374 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9812   -0.6363   -1.5329 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0782    0.1535   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3711   -0.9372   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197   -1.8242   -2.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    1.1704   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    1.4969   -0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    1.1393   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    1.3289   -1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    1.2858   -0.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    1.0073    0.3372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5048    2.2104    0.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    3.1397    1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    3.1342    2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    2.1278   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684    3.1342   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835    2.8575   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9207    1.5349   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0903    0.5041   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    0.7787   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -2.9452    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -3.2001    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -1.7556   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038   -2.4293   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -3.2480   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954   -1.9977    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.7362   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -0.1578   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -1.8360   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846   -0.8346    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -1.4761    4.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    0.1674    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -1.2065    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -0.3297    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -0.9146    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907   -2.0128    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -2.0020   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -2.8308   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -1.9690   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    1.1733   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.4851   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027    0.5585   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112    1.1731   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804    0.6658   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654    0.8741   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777   -0.5394   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628   -0.2239    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4694   -0.8309    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -1.9504    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2820   -1.8711   -3.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    1.6845   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    1.5787   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    2.4217    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0977    4.1820    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    2.8638    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619    4.1843   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3438    3.6517   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8121    1.3141   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3514   -0.5157   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 25 26  1  0  0  0  0
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 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 34  6  1  0  0  0  0
 43 38  1  0  0  0  0
 43  6  1  0  0  0  0
 34 12  1  0  0  0  0
 30 15  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  7 53  1  0  0  0  0
  9 54  1  0  0  0  0
 14 55  1  0  0  0  0
 16 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 33 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 42 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])[C@]2(C3=C([H])C([H])=C([H])C([H])=C3N(OC([H])([H])[H])[C@]22N([H])C(=O)\C(=C(\[H])C3=C([H])N(C([H])=N3)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])N2C1=O)C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H39N5O6/c1-9-28(2,3)31-17-25(39)27(41)36-24(26(40)34-32(31,36)37(43-8)23-13-11-10-12-22(23)31)14-20-18-35(19-33-20)29(4,5)15-21(38)16-30(6,7)42/h9-14,17-19,39,42H,1,15-16H2,2-8H3,(H,34,40)/b24-14+/t31-,32-/m0/s1

> <INCHI_KEY>
QDJVQRTZVLGFMT-WQNPRKMXSA-N

> <FORMULA>
C32H39N5O6

> <MOLECULAR_WEIGHT>
589.693

> <EXACT_MASS>
589.290033996

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.97118299023697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,14E)-11-hydroxy-14-{[1-(6-hydroxy-2,6-dimethyl-4-oxoheptan-2-yl)-1H-imidazol-4-yl]methylidene}-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10-tetraene-12,15-dione

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.1009760192232783

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.300281105088123

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.551262093809662

> <JCHEM_PKA_STRONGEST_BASIC>
5.7949205894907765

> <JCHEM_POLAR_SURFACE_AREA>
137.23

> <JCHEM_REFRACTIVITY>
173.92269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R,14E)-11-hydroxy-14-{[1-(6-hydroxy-2,6-dimethyl-4-oxoheptan-2-yl)imidazol-4-yl]methylidene}-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10-tetraene-12,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   -3.3578   -2.7230    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -1.9211   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840   -1.2045   -0.5831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6131   -2.2359   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -0.9278   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748   -0.0359    0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2743   -0.4112    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.2874    2.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -0.6783    3.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.2720    2.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204    0.4245    3.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    0.6486    1.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.7328    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    0.4785    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9665   -0.3252    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    0.0271    0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9812   -0.6363   -1.5329 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0782    0.1535   -2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3711   -0.9372   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197   -1.8242   -2.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992    1.1704   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    1.4969   -0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    1.1393   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    1.3289   -1.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    1.2858   -0.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    1.0073    0.3372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5048    2.2104    0.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    3.1397    1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    3.1342    2.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    2.1278   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5684    3.1342   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6835    2.8575   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9207    1.5349   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0903    0.5041   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9574    0.7787   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -2.9452    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4572   -3.2001    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -1.7556   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038   -2.4293   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2146   -3.2480   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954   -1.9977    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.7362   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -0.1578   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -1.8360   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2846   -0.8346    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -1.4761    4.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    0.1674    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -1.2065    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -0.3297    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -0.9146    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907   -2.0128    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -2.0020   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398   -2.8308   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -1.9690   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    1.1733   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    0.4851   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027    0.5585   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112    1.1731   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804    0.6658   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654    0.8741   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8777   -0.5394   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628   -0.2239    0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4694   -0.8309    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106   -1.9504    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2820   -1.8711   -3.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    1.6845   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4361    1.5787   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    2.4217    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0977    4.1820    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    2.8638    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619    4.1843   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3438    3.6517   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8121    1.3141   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3514   -0.5157   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  6  3  1  0
  6  7  1  1
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  6
 17 29  1  0
 29 30  2  0
 13 31  1  0
 31 32  2  0
 31 33  1  0
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 34  6  1  0
 43 38  1  0
 43  6  1  0
 34 12  1  0
 30 15  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  5 52  1  0
  7 53  1  0
  9 54  1  0
 14 55  1  0
 16 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 33 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.358  -2.723   1.040  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.295  -1.921  -0.003  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.484  -1.204  -0.583  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.613  -2.236  -0.521  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.236  -0.928  -2.032  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.875  -0.036   0.242  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.274  -0.411   1.625  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.541  -0.287   2.708  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.021  -0.678   3.965  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.182   0.272   2.646  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.420   0.425   3.603  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.787   0.649   1.305  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.483   0.733   0.720  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.336   0.479   1.314  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.930   0.595   0.636  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.966  -0.325   0.794  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.038   0.027   0.068  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.327  -0.677  -0.036  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.807  -0.974   1.365  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.161  -1.994  -0.758  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.313   0.228  -0.750  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.628  -0.447  -0.873  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.787  -1.565  -0.426  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.754   0.230  -1.537  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.981  -0.636  -1.533  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.078   0.154  -2.241  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.371  -0.937  -0.104  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.820  -1.824  -2.204  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.699   1.170  -0.558  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.444   1.497  -0.212  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.665   1.139  -0.660  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.758   1.329  -1.531  0.00  0.00           O+0
HETATM   33  N   UNK     0      -3.074   1.286  -0.853  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.766   1.007   0.337  0.00  0.00           C+0
HETATM   35  N   UNK     0      -4.505   2.210   0.707  0.00  0.00           N+0
HETATM   36  O   UNK     0      -4.078   3.140   1.563  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.722   3.134   2.789  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.720   2.128  -0.049  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.568   3.134  -0.463  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.684   2.857  -1.189  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.921   1.535  -1.487  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.090   0.504  -1.086  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.957   0.779  -0.350  0.00  0.00           C+0
HETATM   44  H   UNK     0      -4.270  -2.945   1.582  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.457  -3.200   1.397  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.347  -1.756  -0.482  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.004  -2.429  -1.541  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.215  -3.248  -0.197  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.395  -1.998   0.190  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.171  -0.736  -2.266  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.937  -0.158  -2.410  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.479  -1.836  -2.671  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.285  -0.835   1.802  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.587  -1.476   4.407  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.406   0.167   2.374  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.911  -1.206   1.420  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.679  -0.330   1.645  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.996  -0.915   2.117  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.191  -2.013   1.412  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.119  -2.002  -1.189  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.340  -2.831  -0.087  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.830  -1.969  -1.642  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.364   1.173  -0.177  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.949   0.485  -1.763  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.503   0.559  -2.579  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.011   1.173  -0.996  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.680   0.666  -3.140  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.465   0.874  -1.500  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.878  -0.539  -2.619  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.863  -0.224   0.556  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.469  -0.831   0.060  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.011  -1.950   0.182  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.282  -1.871  -3.074  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.387   1.685  -1.221  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.436   1.579  -1.810  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.594   2.422   2.733  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.098   4.182   2.959  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.069   2.864   3.627  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.362   4.184  -0.214  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.344   3.652  -1.509  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.812   1.314  -2.068  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.351  -0.516  -1.365  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    1    3   46                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   47   48   49                                             
CONECT    5    3   50   51   52                                             
CONECT    6    3    7   34   43                                             
CONECT    7    6    8   53                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   54                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   34                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   55                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17   56                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18   57   58   59                                             
CONECT   20   18   60   61   62                                             
CONECT   21   18   22   63   64                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   65   66                                             
CONECT   25   24   26   27   28                                             
CONECT   26   25   67   68   69                                             
CONECT   27   25   70   71   72                                             
CONECT   28   25   73                                                       
CONECT   29   17   30   74                                                  
CONECT   30   29   15                                                       
CONECT   31   13   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   75                                                  
CONECT   34   33   35    6   12                                             
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   76   77   78                                             
CONECT   38   35   39   43                                                  
CONECT   39   38   40   79                                                  
CONECT   40   39   41   80                                                  
CONECT   41   40   42   81                                                  
CONECT   42   41   43   82                                                  
CONECT   43   42   38    6                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    7                                                            
CONECT   54    9                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   33                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₉N₅O₆

Average Mass

589.6930 Da

Monoisotopic Mass

589.29003 Da

IUPAC Name

(1S,9R,14E)-11-hydroxy-14-{[1-(6-hydroxy-2,6-dimethyl-4-oxoheptan-2-yl)-1H-imidazol-4-yl]methylidene}-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10-tetraene-12,15-dione

Traditional Name

(1S,9R,14E)-11-hydroxy-14-{[1-(6-hydroxy-2,6-dimethyl-4-oxoheptan-2-yl)imidazol-4-yl]methylidene}-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0^{1,13}.0^{3,8}]hexadeca-3,5,7,10-tetraene-12,15-dione

CAS Registry Number

Not Available

SMILES

CON1C2=CC=CC=C2[C@@]2(C=C(O)C(=O)N3\C(=C\C4=CN(C=N4)C(C)(C)CC(=O)CC(C)(C)O)C(=O)N[C@@]123)C(C)(C)C=C

InChI Identifier

InChI=1S/C32H39N5O6/c1-9-28(2,3)31-17-25(39)27(41)36-24(26(40)34-32(31,36)37(43-8)23-13-11-10-12-22(23)31)14-20-18-35(19-33-20)29(4,5)15-21(38)16-30(6,7)42/h9-14,17-19,39,42H,1,15-16H2,2-8H3,(H,34,40)/b24-14+/t31-,32-/m0/s1

InChI Key

QDJVQRTZVLGFMT-WQNPRKMXSA-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
Penicillium sp. F23-2	NPAtlas	20186171

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.22	ALOGPS
logP	3.1	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	5.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	137.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.92 m³·mol⁻¹	ChemAxon
Polarizability	63.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA003500

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46210582

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Meleagrin E (NP0009029)

MOL for NP0009029 (Meleagrin E)

3D MOL for NP0009029 (Meleagrin E)

3D SDF for NP0009029 (Meleagrin E)

3D-SDF for NP0009029 (Meleagrin E)

PDB for NP0009029 (Meleagrin E)

3D PDB for NP0009029 (Meleagrin E)

SMILES for NP0009029 (Meleagrin E)

INCHI for NP0009029 (Meleagrin E)

Structure for NP0009029 (Meleagrin E)

3D Structure for NP0009029 (Meleagrin E)