NP-MRD: Showing NP-Card for Epi-cochlioquinone A (NP0023163)

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Record Information

Version

2.0

Created at

2021-01-06 08:16:48 UTC

Updated at

2021-07-15 17:41:00 UTC

NP-MRD ID

NP0023163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epi-cochlioquinone A

Provided By

NPAtlas

Description

Epi-Cochlioquinone A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Epi-cochlioquinone A is found in Cochliobolus miyabeanus, Helminthosporium leersii, Helminthosporium sativum, Leersia virginica (Homolocenchrus virginicus), Stachybotrys, Stachybotrys bisbyi and Stachybotrys bisbyi SANK 17777. Epi-cochlioquinone A was first documented in 1996 (PMID: 8682715). Based on a literature review very few articles have been published on epi-Cochlioquinone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108143D          

 82 85  0  0  0  0            999 V2000
   -9.0143    0.6038   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6364    0.8805   -0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8192   -0.3874   -0.6694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4818   -1.4478    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -0.1182   -0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3196    0.3360    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    1.5840    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    2.0377    2.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    2.3833    0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -1.3437   -0.5067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6751   -1.5920   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -1.2735   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -2.1153    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -2.0502    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -2.8866    2.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.0429    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -0.2026   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.7461   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.7480   -0.8237 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7433    0.6824   -2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    2.0590   -0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8425    1.9180    0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8966    1.0300    0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0913    1.0016    0.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248    0.5031    0.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3991    0.5196    0.6898 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3911   -0.0950   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432    1.9223    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -0.2660    1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -0.9046   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2693   -1.1111   -0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3512   -0.3761    0.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6594   -0.9970    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -0.4694   -0.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0600   -0.9620    0.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4454   -2.2533    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -0.2718   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.5353   -1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7708    0.5940   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3278    1.3734   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0307   -0.3613   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601    1.6381   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7386    1.2474    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -0.6595   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8016   -2.2635   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4377   -1.0754    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238   -1.9220    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348    0.6960   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    1.3955    3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    1.9846    3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    3.0767    3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -2.2507   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -0.6353   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6712   -1.9123   -2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8456   -0.4065   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    2.6686   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    2.6514    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    2.9447    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.6304    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    1.4122   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    1.1522   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    0.3804   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237    0.0873    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875   -1.1977   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6478    1.8284    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4506    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    2.5131    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220    0.0736    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   -1.1134   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192   -1.6572    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -0.7756   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -2.1798   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -2.0974    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976   -0.6422    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.6308    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.2918   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -0.3448    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -2.7846    0.5075 H   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
  3  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
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 12  1  0  0  0  0
 35 16  1  0  0  0  0
 34 19  1  0  0  0  0
 32 23  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  6  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  6  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 10 52  1  1  0  0  0
 11 53  1  0  0  0  0
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 20 57  1  0  0  0  0
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 35 81  1  1  0  0  0
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M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -9.0143    0.6038   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6364    0.8805   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192   -0.3874   -0.6694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4818   -1.4478    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -0.1182   -0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3196    0.3360    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    1.5840    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    2.0377    2.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    2.3833    0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -1.3437   -0.5067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6751   -1.5920   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -1.2735   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -2.1153    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -2.0502    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -2.8866    2.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.0429    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -0.2026   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7433    0.6824   -2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8425    1.9180    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    1.0300    0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9285   -0.4694   -0.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0600   -0.9620    0.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4454   -2.2533    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2527    2.6686   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4536    1.6304    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    1.4122   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    1.1522   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    0.3804   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237    0.0873    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875   -1.1977   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6478    1.8284    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4506    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    2.5131    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220    0.0736    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   -1.1134   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192   -1.6572    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -0.7756   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -2.1798   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -2.0974    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976   -0.6422    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.6308    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.2918   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -0.3448    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -2.7846    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  1
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 17 37  1  0
 37 38  2  0
 37 12  1  0
 35 16  1  0
 34 19  1  0
 32 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  6
  4 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  6
  8 49  1  0
  8 50  1  0
  8 51  1  0
 10 52  1  1
 11 53  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  6
 25 65  1  6
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  6
 35 81  1  1
 36 82  1  0
M  END


  Mrv1652307042108143D          

 82 85  0  0  0  0            999 V2000
   -9.0143    0.6038   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6364    0.8805   -0.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8192   -0.3874   -0.6694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4818   -1.4478    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -0.1182   -0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3196    0.3360    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    1.5840    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    2.0377    2.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    2.3833    0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -1.3437   -0.5067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6751   -1.5920   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -1.2735   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -2.1153    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -2.0502    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -2.8866    2.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -1.0429    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -0.2026   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.7461   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.7480   -0.8237 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7433    0.6824   -2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    2.0590   -0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8425    1.9180    0.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8966    1.0300    0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0913    1.0016    0.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248    0.5031    0.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3991    0.5196    0.6898 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3911   -0.0950   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432    1.9223    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -0.2660    1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -0.9046   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2693   -1.1111   -0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3512   -0.3761    0.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6594   -0.9970    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -0.4694   -0.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0600   -0.9620    0.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4454   -2.2533    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -0.2718   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.5353   -1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7708    0.5940   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3278    1.3734   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0307   -0.3613   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601    1.6381   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7386    1.2474    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -0.6595   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8016   -2.2635   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4377   -1.0754    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238   -1.9220    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348    0.6960   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    1.3955    3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    1.9846    3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    3.0767    3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -2.2507   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -0.6353   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984   -2.3671   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -1.9123   -2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -2.8821    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    1.2814   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    1.0467   -2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   -0.4065   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    2.6686   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    2.6514    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    2.9447    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.6304    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    1.4122   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    1.1522   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    0.3804   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237    0.0873    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875   -1.1977   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6478    1.8284    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4506    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    2.5131    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220    0.0736    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   -1.1134   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192   -1.6572    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -0.7756   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -2.1798   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -2.0974    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976   -0.6422    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.6308    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.2918   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -0.3448    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -2.7846    0.5075 H   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
  3  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
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 12  1  0  0  0  0
 35 16  1  0  0  0  0
 34 19  1  0  0  0  0
 32 23  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  6  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  6  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 10 52  1  1  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 13 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  6  0  0  0
 25 65  1  6  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  6  0  0  0
 35 81  1  1  0  0  0
 36 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(O[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])O[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]13[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(=O)C(=C([H])C2=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30-/m0/s1

> <INCHI_KEY>
UWSYUCZPPVXEKW-UDLMDNSSSA-N

> <FORMULA>
C30H44O8

> <MOLECULAR_WEIGHT>
532.674

> <EXACT_MASS>
532.303618377

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.64203816141356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S)-2-[(2R,4aR,4bS,5S,10aS,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.356516998666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.463953246539887

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.760599318829499

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0935564768374126

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
142.94660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-2-[(2R,4aR,4bS,5S,10aS,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -9.0143    0.6038   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6364    0.8805   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192   -0.3874   -0.6694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4818   -1.4478    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822   -0.1182   -0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3196    0.3360    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    1.5840    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    2.0377    2.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    2.3833    0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -1.3437   -0.5067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6751   -1.5920   -2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -1.2735   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -2.1153    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -2.0502    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -2.8866    2.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8530   -0.2026   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.7461   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8425    1.9180    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    1.0300    0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0913    1.0016    0.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248    0.5031    0.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3991    0.5196    0.6898 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3911   -0.0950   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432    1.9223    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4072   -0.2660    1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -0.9046   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -1.1111   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512   -0.3761    0.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6594   -0.9970    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -0.4694   -0.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0600   -0.9620    0.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4454   -2.2533    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -0.2718   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.5353   -1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7708    0.5940   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3278    1.3734   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0307   -0.3613   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601    1.6381   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7386    1.2474    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -0.6595   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8016   -2.2635   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4377   -1.0754    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238   -1.9220    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348    0.6960   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083    1.3955    3.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    1.9846    3.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1966    3.0767    3.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312   -2.2507   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926   -0.6353   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984   -2.3671   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -1.9123   -2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -2.8821    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    1.2814   -2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    1.0467   -2.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   -0.4065   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    2.6686   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628    2.6514    0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    2.9447    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.6304    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310    1.4122   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095    1.1522   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    0.3804   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4237    0.0873    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875   -1.1977   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6478    1.8284    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    2.4506    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    2.5131    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220    0.0736    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   -1.1134   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192   -1.6572    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -0.7756   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963   -2.1798   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -2.0974    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976   -0.6422    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.6308    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -1.2918   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -0.3448    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -2.7846    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  1
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 17 37  1  0
 37 38  2  0
 37 12  1  0
 35 16  1  0
 34 19  1  0
 32 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  6
  4 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  6
  8 49  1  0
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 10 52  1  1
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 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
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 22 63  1  0
 23 64  1  6
 25 65  1  6
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  6
 35 81  1  1
 36 82  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.014   0.604  -1.122  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.636   0.881  -0.579  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.819  -0.387  -0.669  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.482  -1.448   0.133  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.382  -0.118  -0.220  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.320   0.336   1.096  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.897   1.584   1.478  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.842   2.038   2.894  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.538   2.383   0.594  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.593  -1.344  -0.507  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.675  -1.592  -2.020  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.178  -1.274  -0.110  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.656  -2.115   0.772  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.243  -2.050   1.172  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.792  -2.887   2.026  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.370  -1.043   0.602  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.853  -0.203  -0.265  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.040   0.746  -0.805  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.373   0.748  -0.824  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.743   0.682  -2.306  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.784   2.059  -0.204  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.842   1.918   0.868  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.897   1.030   0.302  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.091   1.002   0.984  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.025   0.503   0.068  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.399   0.520   0.690  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.391  -0.095  -0.294  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.843   1.922   1.052  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.407  -0.266   1.819  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.713  -0.905  -0.357  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.269  -1.111  -0.726  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.351  -0.376   0.268  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.659  -0.997   1.611  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.929  -0.469  -0.137  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.060  -0.962   0.992  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.445  -2.253   1.353  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.278  -0.272  -0.667  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.743   0.535  -1.500  0.00  0.00           O+0
HETATM   39  H   UNK     0      -9.771   0.594  -0.284  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.328   1.373  -1.872  0.00  0.00           H+0
HETATM   41  H   UNK     0      -9.031  -0.361  -1.649  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.160   1.638  -1.256  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.739   1.247   0.457  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.762  -0.660  -1.734  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.802  -2.264  -0.548  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.438  -1.075   0.603  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.824  -1.922   0.890  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.035   0.696  -0.891  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.508   1.395   3.530  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.802   1.985   3.276  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.197   3.077   3.013  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.031  -2.251  -0.041  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.893  -0.635  -2.554  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.398  -2.367  -2.270  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.671  -1.912  -2.379  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.304  -2.882   1.212  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.609   1.281  -2.564  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.901   1.047  -2.955  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.846  -0.407  -2.584  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.253   2.669  -1.021  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.963   2.651   0.193  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.283   2.945   0.995  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.454   1.630   1.844  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.131   1.412  -0.720  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.010   1.152  -0.838  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.273   0.380  -1.294  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.424   0.087   0.124  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.287  -1.198  -0.326  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.648   1.828   1.796  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.280   2.451   0.161  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.990   2.513   1.433  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.022   0.074   2.528  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.317  -1.113  -1.266  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.019  -1.657   0.399  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.084  -0.776  -1.751  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.996  -2.180  -0.649  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.760  -2.097   1.569  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.698  -0.642   1.886  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.026  -0.631   2.436  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.873  -1.292  -0.917  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.094  -0.345   1.898  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.581  -2.785   0.507  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4    5   44                                             
CONECT    4    3   45   46   47                                             
CONECT    5    3    6   10   48                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   49   50   51                                             
CONECT    9    7                                                            
CONECT   10    5   11   12   52                                             
CONECT   11   10   53   54   55                                             
CONECT   12   10   13   37                                                  
CONECT   13   12   14   56                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   35                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   34                                             
CONECT   20   19   57   58   59                                             
CONECT   21   19   22   60   61                                             
CONECT   22   21   23   62   63                                             
CONECT   23   22   24   32   64                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   30   65                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   66   67   68                                             
CONECT   28   26   69   70   71                                             
CONECT   29   26   72                                                       
CONECT   30   25   31   73   74                                             
CONECT   31   30   32   75   76                                             
CONECT   32   31   33   34   23                                             
CONECT   33   32   77   78   79                                             
CONECT   34   32   35   19   80                                             
CONECT   35   34   36   16   81                                             
CONECT   36   35   82                                                       
CONECT   37   17   38   12                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
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   -4.5931   -1.3437   -0.5067 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cochlioquinone a	MeSH

Chemical Formula

C₃₀H₄₄O₈

Average Mass

532.6740 Da

Monoisotopic Mass

532.30362 Da

IUPAC Name

(2S,3R,4S)-2-[(2R,4aR,4bS,5S,10aS,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate

Traditional Name

(2S,3R,4S)-2-[(2R,4aR,4bS,5S,10aS,12aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-6,9-dioxo-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphen-8-yl]-4-methylhexan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)C1=O

InChI Identifier

InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30-/m0/s1

InChI Key

UWSYUCZPPVXEKW-UDLMDNSSSA-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
Bipolaris oryzae	Fungi	KNApSAcK
Helminthosporium leersii	Fungi	KNApSAcK
Helminthosporium sativum	Fungi	KNApSAcK
Leersia virginica (Homolocenchrus virginicus)	Plant	KNApSAcK
Stachybotrys	NPAtlas	8682715
Stachybotrys bisbyi	LOTUS Database	35616633
Stachybotrys bisbyi SANK 17777	-	KNApSAcK

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	3.78	ALOGPS
logP	3.36	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.95 m³·mol⁻¹	ChemAxon
Polarizability	58.64 Å³	ChemAxon
Number of Rings	4	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

NPA006300

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016216

Chemspider ID

2332400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3073217

PDB ID

Not Available

ChEBI ID

65847

Good Scents ID

Not Available

References

General References

Fujioka T, Yao K, Hamano K, Hosoya T, Kagasaki T, Furukawa Y, Haruyama H, Sato S, Koga T, Tsujita Y: Epi-cochlioquinone A, a novel acyl-CoA : cholesterol acyltransferase inhibitor produced by Stachybotrys bisbyi. J Antibiot (Tokyo). 1996 May;49(5):409-13. doi: 10.7164/antibiotics.49.409. [PubMed:8682715 ]

Showing NP-Card for Epi-cochlioquinone A (NP0023163)

MOL for NP0023163 (Epi-cochlioquinone A)

3D MOL for NP0023163 (Epi-cochlioquinone A)

3D SDF for NP0023163 (Epi-cochlioquinone A)

3D-SDF for NP0023163 (Epi-cochlioquinone A)

PDB for NP0023163 (Epi-cochlioquinone A)

3D PDB for NP0023163 (Epi-cochlioquinone A)

SMILES for NP0023163 (Epi-cochlioquinone A)

INCHI for NP0023163 (Epi-cochlioquinone A)

Structure for NP0023163 (Epi-cochlioquinone A)

3D Structure for NP0023163 (Epi-cochlioquinone A)