NP-MRD: Showing NP-Card for Langkocycline A1 (NP0011896)

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Record Information

Version

2.0

Created at

2021-01-05 21:26:42 UTC

Updated at

2021-07-15 17:10:16 UTC

NP-MRD ID

NP0011896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Langkocycline A1

Provided By

NPAtlas

Description

Langkocycline A1 is found in Streptomyces sp. Acta 3034. Based on a literature review very few articles have been published on Langkocycline A1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121573D          

 79 84  0  0  0  0            999 V2000
    1.9726   -1.3782   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.4045   -0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7592   -1.7973    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.8514    0.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3737   -1.4815    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -1.4475    0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5422   -2.1878    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -2.5489    2.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -2.4718    0.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6642   -3.2136   -0.8453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3489   -2.4183   -1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -4.4347   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -3.3986   -1.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3628   -2.1560   -1.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0333   -2.6460   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -1.3370   -2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.1056   -2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.5872   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.0784    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    0.6199    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.0486    2.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    1.9885    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    2.5935    2.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    3.8903    2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218    4.5468    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    3.9482    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    4.5765   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    2.6609    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    1.9570   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    2.5735   -2.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    0.2448    1.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4473    0.8794    0.8740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5187   -0.1450    0.5756 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3830    0.4155   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.5656    0.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6481   -0.1523   -0.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9041   -0.2845    0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9977   -0.6820   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.9655    0.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8375    0.8043    2.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293    2.1433    0.4494 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0859    2.6406   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    1.9046    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -2.3067   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -0.4431   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.3670   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.2144    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -0.3979   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257   -3.1339    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -1.5557    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -2.8233   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -2.3835   -2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180   -1.3847   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -4.3700   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -4.2679   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -3.6800   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -2.9082   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -1.8046   -3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.4611   -3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    2.0502    3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    4.3946    3.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    5.5668    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    5.5297   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.2409    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.0366    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    1.3807   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    1.6139    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.3372    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    0.2098    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2806   -1.1292   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087    0.5166   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -1.0973    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174   -1.5895   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    1.2441    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071    0.1767    2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.9563    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335    2.8896   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    3.5688   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612    1.9058   -1.0953 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
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  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
 33  2  1  0  0  0  0
 43 35  1  0  0  0  0
 14  6  1  0  0  0  0
 29 18  1  0  0  0  0
 19  6  1  0  0  0  0
 28 22  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  1  0  0  0
  4 48  1  6  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
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 12 54  1  0  0  0  0
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 23 60  1  0  0  0  0
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 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
M  END

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
    1.9726   -1.3782   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.4045   -0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7592   -1.7973    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3737   -1.4815    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -1.4475    0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5422   -2.1878    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -2.5489    2.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -2.4718    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -3.2136   -0.8453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3489   -2.4183   -1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -4.4347   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -3.3986   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -2.1560   -1.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0333   -2.6460   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1843    1.2441    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071    0.1767    2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.9563    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335    2.8896   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    3.5688   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612    1.9058   -1.0953 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
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  1
 10 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  4 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 33  2  1  0
 43 35  1  0
 14  6  1  0
 29 18  1  0
 19  6  1  0
 28 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  4 48  1  6
  9 49  1  0
  9 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  1
 35 69  1  1
 36 70  1  0
 36 71  1  0
 37 72  1  1
 38 73  1  0
 39 74  1  1
 40 75  1  0
 41 76  1  1
 42 77  1  0
 42 78  1  0
 42 79  1  0
M  END


  Mrv1652307012121573D          

 79 84  0  0  0  0            999 V2000
    1.9726   -1.3782   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.4045   -0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7592   -1.7973    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.8514    0.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3737   -1.4815    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -1.4475    0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5422   -2.1878    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -2.5489    2.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -2.4718    0.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6642   -3.2136   -0.8453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3489   -2.4183   -1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -4.4347   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -3.3986   -1.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3628   -2.1560   -1.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0333   -2.6460   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -1.3370   -2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.1056   -2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.5872   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.0784    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    0.6199    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.0486    2.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    1.9885    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    2.5935    2.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    3.8903    2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218    4.5468    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    3.9482    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    4.5765   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    2.6609    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    1.9570   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    2.5735   -2.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    0.2448    1.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4473    0.8794    0.8740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5187   -0.1450    0.5756 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3830    0.4155   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.5656    0.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6481   -0.1523   -0.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9041   -0.2845    0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9977   -0.6820   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.9655    0.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8375    0.8043    2.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293    2.1433    0.4494 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0859    2.6406   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    1.9046    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -2.3067   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -0.4431   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.3670   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.2144    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -0.3979   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257   -3.1339    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -1.5557    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -2.8233   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -2.3835   -2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180   -1.3847   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -4.3700   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -4.2679   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -3.6800   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -2.9082   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -1.8046   -3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.4611   -3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    2.0502    3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    4.3946    3.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    5.5668    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    5.5297   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.2409    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.0366    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    1.3807   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    1.6139    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.3372    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    0.2098    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2806   -1.1292   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087    0.5166   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -1.0973    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174   -1.5895   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    1.2441    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071    0.1767    2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.9563    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335    2.8896   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    3.5688   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612    1.9058   -1.0953 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
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  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
 33  2  1  0  0  0  0
 43 35  1  0  0  0  0
 14  6  1  0  0  0  0
 29 18  1  0  0  0  0
 19  6  1  0  0  0  0
 28 22  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  1  0  0  0
  4 48  1  6  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 27 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  1  0  0  0
 35 69  1  1  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  1  0  0  0
 38 73  1  0  0  0  0
 39 74  1  1  0  0  0
 40 75  1  0  0  0  0
 41 76  1  1  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])[C@@]1(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C4([H])[H])C([H])([H])C2([H])[H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]1(O[H])C([H])=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O12/c1-14-20(42-23-11-19(33)26(35)15(2)41-23)7-8-22(40-14)43-31-21(34)12-29(3,38)13-30(31,39)10-9-17-25(31)28(37)16-5-4-6-18(32)24(16)27(17)36/h4-6,9-10,14-15,19-20,22-23,26,32-33,35,38-39H,7-8,11-13H2,1-3H3/t14-,15+,19+,20-,22-,23-,26+,29-,30-,31-/m0/s1

> <INCHI_KEY>
UKEUSFCSLQPUQI-BKYHCZRISA-N

> <FORMULA>
C31H36O12

> <MOLECULAR_WEIGHT>
600.617

> <EXACT_MASS>
600.220676599

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.16847971657023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aR,12bS)-12b-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,4a,8-trihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.2156816153333332

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.68274636235515

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.214939309709195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.904569079875537

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
149.2131

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,12bS)-12b-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 84  0  0  0  0  0  0  0  0999 V2000
    1.9726   -1.3782   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.4045   -0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7592   -1.7973    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.8514    0.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3737   -1.4815    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -1.4475    0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5422   -2.1878    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -2.5489    2.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -2.4718    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -3.2136   -0.8453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3489   -2.4183   -1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -4.4347   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -3.3986   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -2.1560   -1.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0333   -2.6460   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -1.3370   -2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.1056   -2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.5872   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.0784    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    0.6199    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.0486    2.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    1.9885    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    2.5935    2.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    3.8903    2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218    4.5468    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    3.9482    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    4.5765   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    2.6609    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    1.9570   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    2.5735   -2.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    0.2448    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.8794    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -0.1450    0.5756 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3830    0.4155   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.5656    0.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6481   -0.1523   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -0.2845    0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9977   -0.6820   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.9655    0.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8375    0.8043    2.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293    2.1433    0.4494 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0859    2.6406   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    1.9046    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -2.3067   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -0.4431   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.3670   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -2.2144    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -0.3979   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257   -3.1339    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -1.5557    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -2.8233   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -2.3835   -2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180   -1.3847   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -4.3700   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -4.2679   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -3.6800   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -2.9082   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -1.8046   -3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.4611   -3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    2.0502    3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    4.3946    3.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    5.5668    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    5.5297   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.2409    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.0366    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    1.3807   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    1.6139    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.3372    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    0.2098    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2806   -1.1292   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087    0.5166   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -1.0973    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174   -1.5895   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    1.2441    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071    0.1767    2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.9563    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335    2.8896   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    3.5688   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612    1.9058   -1.0953 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
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  1
 10 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  4 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 33  2  1  0
 43 35  1  0
 14  6  1  0
 29 18  1  0
 19  6  1  0
 28 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  4 48  1  6
  9 49  1  0
  9 50  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  1
 35 69  1  1
 36 70  1  0
 36 71  1  0
 37 72  1  1
 38 73  1  0
 39 74  1  1
 40 75  1  0
 41 76  1  1
 42 77  1  0
 42 78  1  0
 42 79  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       1.973  -1.378  -1.528  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.943  -1.405  -0.014  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.759  -1.797   0.531  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.252  -0.851   0.585  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.374  -1.482   1.076  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.507  -1.448   0.266  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.542  -2.188   1.095  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.338  -2.549   2.230  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.862  -2.472   0.463  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.664  -3.214  -0.845  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.349  -2.418  -1.933  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.328  -4.435  -0.778  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.221  -3.399  -1.170  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.363  -2.156  -1.008  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.033  -2.646  -1.189  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.610  -1.337  -2.186  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.008  -0.106  -2.196  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.248   0.587  -0.926  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.040  -0.078   0.168  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.326   0.620   1.441  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.155   0.049   2.552  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.815   1.988   1.469  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.063   2.594   2.701  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.523   3.890   2.723  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.722   4.547   1.522  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.476   3.948   0.297  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.664   4.577  -0.904  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.020   2.661   0.300  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.735   1.957  -0.944  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.924   2.574  -2.022  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.236   0.245   1.512  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.447   0.879   0.874  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.519  -0.145   0.576  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.383   0.416  -0.358  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.641   0.566   0.205  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.648  -0.152  -0.666  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.904  -0.285   0.210  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.998  -0.682  -0.537  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.094   0.966   0.996  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.838   0.804   2.360  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.329   2.143   0.449  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.086   2.641  -0.760  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.003   1.905   0.218  0.00  0.00           O+0
HETATM   44  H   UNK     0       1.555  -2.307  -1.931  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.534  -0.443  -1.945  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.067  -1.367  -1.806  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.686  -2.214   0.262  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.352  -0.398  -0.400  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.426  -3.134   1.142  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.468  -1.556   0.350  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.362  -2.823  -2.158  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.734  -2.384  -2.864  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.518  -1.385  -1.573  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.018  -4.370  -0.089  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.840  -4.268  -0.606  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.119  -3.680  -2.260  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.895  -2.908  -2.134  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.440  -1.805  -3.171  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.181   0.461  -3.124  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.895   2.050   3.624  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.726   4.395   3.676  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.084   5.567   1.514  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.000   5.530  -0.962  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.593  -0.241   2.463  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.479   1.037   1.700  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.145   1.381  -0.052  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.896   1.614   1.567  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.062  -0.337   1.505  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.672   0.210   1.256  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.281  -1.129  -0.981  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.909   0.517  -1.533  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.634  -1.097   0.942  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.817  -1.589  -0.904  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.184   1.244   0.928  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.507   0.177   2.722  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.396   2.956   1.226  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.434   2.890  -1.610  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.664   3.569  -0.531  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.861   1.906  -1.095  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   33   47                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   31   48                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   14   19                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   49   50                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   51   52   53                                             
CONECT   12   10   54                                                       
CONECT   13   10   14   55   56                                             
CONECT   14   13   15   16    6                                             
CONECT   15   14   57                                                       
CONECT   16   14   17   58                                                  
CONECT   17   16   18   59                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20    6                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   60                                                  
CONECT   24   23   25   61                                                  
CONECT   25   24   26   62                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   63                                                       
CONECT   28   26   29   22                                                  
CONECT   29   28   30   18                                                  
CONECT   30   29                                                            
CONECT   31    4   32   64   65                                             
CONECT   32   31   33   66   67                                             
CONECT   33   32   34    2   68                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   43   69                                             
CONECT   36   35   37   70   71                                             
CONECT   37   36   38   39   72                                             
CONECT   38   37   73                                                       
CONECT   39   37   40   41   74                                             
CONECT   40   39   75                                                       
CONECT   41   39   42   43   76                                             
CONECT   42   41   77   78   79                                             
CONECT   43   41   35                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    4                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   42                                                            
CONECT   79   42                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

RDKit          3D

79 84  0  0  0  0  0  0  0  0999 V2000
    1.9726   -1.3782   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.4045   -0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7592   -1.7973    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.8514    0.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3737   -1.4815    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -1.4475    0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5422   -2.1878    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -2.5489    2.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622   -2.4718    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -3.2136   -0.8453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3489   -2.4183   -1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -4.4347   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -3.3986   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -2.1560   -1.0083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0333   -2.6460   -1.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -1.3370   -2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.1056   -2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.5872   -0.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -0.0784    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259    0.6199    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.0486    2.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    1.9885    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    2.5935    2.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    3.8903    2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218    4.5468    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    3.9482    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    4.5765   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    2.6609    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    1.9570   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9243    2.5735   -2.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    0.2448    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    0.8794    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -0.1450    0.5756 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3830    0.4155   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    0.5656    0.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6481   -0.1523   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -0.2845    0.2101 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9977   -0.6820   -0.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8375    0.8043    2.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293    2.1433    0.4494 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0859    2.6406   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    1.9046    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6864   -2.2144    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -0.3979   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4257   -3.1339    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -1.5557    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616   -2.8233   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343   -2.3835   -2.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180   -1.3847   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -4.3700   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -4.2679   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188   -3.6800   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -2.9082   -2.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -1.8046   -3.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    0.4611   -3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    2.0502    3.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    4.3946    3.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840    5.5668    1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    5.5297   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.2409    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.0366    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    1.3807   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    1.6139    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -0.3372    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721    0.2098    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2806   -1.1292   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087    0.5166   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -1.0973    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174   -1.5895   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    1.2441    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8612    1.9058   -1.0953 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
  4  5  1  0
  6  5  1  1
  6  7  1  0
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  1 44  1  0
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  2 47  1  1
  4 48  1  6
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₁₂

Average Mass

600.6170 Da

Monoisotopic Mass

600.22068 Da

IUPAC Name

(3R,4aR,12bS)-12b-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,4a,8-trihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Traditional Name

(3R,4aR,12bS)-12b-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,4a,8-trihydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)C2=C(C(O)=CC=C2)C1=O

InChI Identifier

InChI=1S/C31H36O12/c1-14-20(42-23-11-19(33)26(35)15(2)41-23)7-8-22(40-14)43-31-21(34)12-29(3,38)13-30(31,39)10-9-17-25(31)28(37)16-5-4-6-18(32)24(16)27(17)36/h4-6,9-10,14-15,19-20,22-23,26,32-33,35,38-39H,7-8,11-13H2,1-3H3/t14-,15+,19+,20-,22-,23-,26+,29-,30-,31-/m0/s1

InChI Key

UKEUSFCSLQPUQI-BKYHCZRISA-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
Streptomyces sp. Acta 3034	NPAtlas	23820614

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	1.52	ALOGPS
logP	1.22	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.21 m³·mol⁻¹	ChemAxon
Polarizability	60.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013436

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441268

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72708175

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Langkocycline A1 (NP0011896)

MOL for NP0011896 (Langkocycline A1)

3D MOL for NP0011896 (Langkocycline A1)

3D SDF for NP0011896 (Langkocycline A1)

3D-SDF for NP0011896 (Langkocycline A1)

PDB for NP0011896 (Langkocycline A1)

3D PDB for NP0011896 (Langkocycline A1)

SMILES for NP0011896 (Langkocycline A1)

INCHI for NP0011896 (Langkocycline A1)

Structure for NP0011896 (Langkocycline A1)

3D Structure for NP0011896 (Langkocycline A1)