NP-MRD: Showing NP-Card for (-)-Kotschyin B (NP0076763)

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Record Information

Version

2.0

Created at

2022-04-28 21:57:13 UTC

Updated at

2022-04-28 21:57:13 UTC

NP-MRD ID

NP0076763

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Kotschyin B

Description

(1R,2S,3S,4S,5R,6S,7S,8R,10R,12S,15R,16R)-3,4-bis(acetyloxy)-15-[(R)-(acetyloxy)(furan-3-yl)methyl]-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1⁵,⁸.0¹,¹².0³,⁸.0⁷,¹²]Octadecan-2-yl 2-methylpropanoate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. (-)-Kotschyin B is found in Pseudocedrela kotschyi . Based on a literature review very few articles have been published on (1R,2S,3S,4S,5R,6S,7S,8R,10R,12S,15R,16R)-3,4-bis(acetyloxy)-15-[(R)-(acetyloxy)(furan-3-yl)methyl]-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1⁵,⁸.0¹,¹².0³,⁸.0⁷,¹²]Octadecan-2-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223572D          

 56 62  0  0  1  0            999 V2000
    5.1560    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    1.5192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4790    0.7710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2710    0.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9773    0.8178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9323    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    0.8335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2010    1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4537    2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1759    2.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282    0.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0530    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    0.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107   -0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840   -1.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.2622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9925    0.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9738    1.4842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3032    1.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4643    2.2723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9098    1.3430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1776    0.5141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7367   -0.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    3.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    4.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    2.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    2.1761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9970    1.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    2.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    2.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -0.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -1.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -2.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  6  0  0  0
  4 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 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
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  0  0  0  0
 25 34  1  1  0  0  0
 28 35  1  1  0  0  0
 27 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 26 41  1  6  0  0  0
 25 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  3 44  1  6  0  0  0
 43 45  1  0  0  0  0
  2 45  1  6  0  0  0
 43 46  1  6  0  0  0
 24 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 23 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
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   -1.4552    1.4575   -1.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5251    2.3988   -2.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944    1.0234   -1.1543 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7264    2.0862   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    1.8573   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    0.4959   -0.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3201   -0.0528   -1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    0.8221    0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6792    1.6350   -0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279    1.2579   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7095    2.1612   -1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595    0.1699   -0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    1.5762    1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.6985    1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    2.9287    3.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    1.9693    3.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    1.1536    2.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7197   -0.9335    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9062    0.6171    4.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090   -0.3756    3.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -0.7663   -0.6069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9818   -1.8941   -0.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313   -2.8780   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954   -3.9975   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0891   -0.8162   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    0.7049   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -0.6241   -2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -0.0799    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8025    1.7170   -2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6387    0.9794    4.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    1.4588    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0072   -3.6819   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -4.8533   -2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -4.3047   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -0.7916    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -4.9794    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -5.4038    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -6.7075    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -5.3785    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677   -5.7355   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642   -4.9917   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -6.5058   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6 38  1  0
 38 39  1  1
 38 37  1  0
 37 36  1  0
 36 35  1  6
 35 32  1  0
 32 33  1  6
 32 34  1  0
 34  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 23  2  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  1  6
 30 50  1  0
 50 51  1  0
 51 52  1  0
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 54 56  1  0
 50 45  1  0
 45 46  1  6
 46 47  1  0
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 47 49  2  0
 45 40  1  0
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 41 42  1  0
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  9  7  1  0
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 40 38  1  0
 45 36  1  0
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 31 32  1  0
 30  9  1  0
 20 19  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  5 60  1  0
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 39 91  1  0
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 33 86  1  0
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 10 66  1  0
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 11 68  1  0
 11 69  1  0
 13 70  1  0
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 14 73  1  1
 17 74  1  0
 17 75  1  0
 17 76  1  0
 23 79  1  0
 21 78  1  0
 20 77  1  0
 24 80  1  6
 25 81  1  0
 25 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 50101  1  1
 54102  1  6
 55103  1  0
 55104  1  0
 55105  1  0
 56106  1  0
 56107  1  0
 56108  1  0
 48 98  1  0
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 48100  1  0
 40 94  1  1
 43 95  1  0
 43 96  1  0
 43 97  1  0
  8 63  1  0
  8 64  1  0
  8 65  1  0
M  END


  Mrv1652304282223572D          

 56 62  0  0  1  0            999 V2000
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    4.2604    1.5192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4790    0.7710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2710    0.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9773    0.8178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9323    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    0.8335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2010    1.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8512    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4537    2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1759    2.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2282    0.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0530    0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3107   -0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380   -0.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840   -1.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.2622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9925    0.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9738    1.4842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3032    1.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4643    2.2723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9098    1.3430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1776    0.5141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7367   -0.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    3.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    4.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    2.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    2.1761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9970    1.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    2.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    2.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -0.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -1.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -2.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  6  0  0  0
  4 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 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
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  0  0  0  0
 25 34  1  1  0  0  0
 28 35  1  1  0  0  0
 27 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 26 41  1  6  0  0  0
 25 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  3 44  1  6  0  0  0
 43 45  1  0  0  0  0
  2 45  1  6  0  0  0
 43 46  1  6  0  0  0
 24 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 23 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@@]5(C)O[C@@]6(CC[C@@](C)([C@@H](OC(C)=O)C7=COC=C7)[C@@H](CC(=O)OC)[C@@]6(O5)[C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(C)=O)[C@]14C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O16/c1-20(2)30(46)52-32-39-26(17-28(45)48-11)33(6,29(50-21(3)41)24-12-15-49-18-24)13-14-37(39)35(8)25(16-27(44)47-10)34(7)19-38(35,55-36(9,54-37)56-39)40(32,53-23(5)43)31(34)51-22(4)42/h12,15,18,20,25-26,29,31-32H,13-14,16-17,19H2,1-11H3/t25-,26+,29-,31-,32-,33+,34+,35-,36+,37-,38+,39+,40-/m0/s1

> <INCHI_KEY>
LEUHUAIWOZIKKL-KAKKHPOYSA-N

> <FORMULA>
C40H52O16

> <MOLECULAR_WEIGHT>
788.84

> <EXACT_MASS>
788.325535594

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.54127347566477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S,5R,6S,7S,8R,10R,12S,15R,16R)-3,4-bis(acetyloxy)-15-[(R)-(acetyloxy)(furan-3-yl)methyl]-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1^{5,8}.0^{1,12}.0^{3,8}.0^{7,12}]octadecan-2-yl 2-methylpropanoate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.461173895666666

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.861956283171381

> <JCHEM_POLAR_SURFACE_AREA>
198.62999999999994

> <JCHEM_REFRACTIVITY>
185.60630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,5R,6S,7S,8R,10R,12S,15R,16R)-3,4-bis(acetyloxy)-15-[(R)-(acetyloxy)(furan-3-yl)methyl]-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1^{5,8}.0^{1,12}.0^{3,8}.0^{7,12}]octadecan-2-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.625   3.633   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.953   2.836   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.361   1.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.839   0.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.158   1.527   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.074   3.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.697   1.556   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.442   2.904   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.789   4.299   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.914   5.351   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.262   4.606   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.970   3.094   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.493   0.237   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.032   0.266   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.777   1.614   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.827  -1.053   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.042   0.266   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.913  -0.868   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.283  -1.573   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.578  -0.740   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.357  -3.111   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.726  -3.816   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.079   0.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.586   1.159   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.551   2.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.166   3.531   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.600   4.242   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.565   2.507   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.065   0.960   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.242  -0.342   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.703  -0.280   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.880  -1.581   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.987   1.084   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.865   3.575   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.035   2.680   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.140   5.711   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.637   6.048   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.594   4.914   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.177   7.517   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.674   7.854   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.763   4.950   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.264   4.563   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.967   4.062   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.328   2.585   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.873   4.405   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.780   5.370   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.363  -0.364   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.931  -0.933   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.708  -2.457   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.393  -0.870   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.245  -1.042   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.002  -1.951   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.593  -1.329   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.168  -3.482   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.577  -4.104   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.926  -4.391   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   26   45                                             
CONECT    3    2    4   23   44                                             
CONECT    4    3    5   18                                                  
CONECT    5    4    6    7   17                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    7   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5                                                            
CONECT   18    4   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23    3   24   51                                                  
CONECT   24   23   25   29   47                                             
CONECT   25   24   26   34   42                                             
CONECT   26   25    2   27   41                                             
CONECT   27   26   28   36                                                  
CONECT   28   27   29   34   35                                             
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   25                                                       
CONECT   35   28                                                            
CONECT   36   27   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   26                                                            
CONECT   42   25   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43    3                                                       
CONECT   45   43    2                                                       
CONECT   46   43                                                            
CONECT   47   24   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   23   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,4S,5R,6S,7S,8R,10R,12S,15R,16R)-3,4-Bis(acetyloxy)-15-[(R)-(acetyloxy)(furan-3-yl)methyl]-6,16-bis(2-methoxy-2-oxoethyl)-5,7,10,15-tetramethyl-9,11,17-trioxahexacyclo[8.6.1.1,.0,.0,.0,]octadecan-2-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₄₀H₅₂O₁₆

Average Mass

788.8400 Da

Monoisotopic Mass

788.32554 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@@]5(C)O[C@@]6(CC[C@@](C)([C@@H](OC(C)=O)C7=COC=C7)[C@@H](CC(=O)OC)[C@@]6(O5)[C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(C)=O)[C@]14C

InChI Identifier

InChI=1S/C40H52O16/c1-20(2)30(46)52-32-39-26(17-28(45)48-11)33(6,29(50-21(3)41)24-12-15-49-18-24)13-14-37(39)35(8)25(16-27(44)47-10)34(7)19-38(35,55-36(9,54-37)56-39)40(32,53-23(5)43)31(34)51-22(4)42/h12,15,18,20,25-26,29,31-32H,13-14,16-17,19H2,1-11H3/t25-,26+,29-,31-,32-,33+,34+,35-,36+,37-,38+,39+,40-/m0/s1

InChI Key

LEUHUAIWOZIKKL-KAKKHPOYSA-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
Pseudocedrela kotschyi	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Hexacarboxylic acid or derivatives
Diterpenoid
Ortho ester
Dioxepane
Carboxylic acid orthoester
1,3-dioxepane
Meta-dioxane
Heteroaromatic compound
Methyl ester
Furan
Meta-dioxolane
Orthocarboxylic acid derivative
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.41	ALOGPS
logP	3.46	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	198.63 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	185.61 m³·mol⁻¹	ChemAxon
Polarizability	78.54 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163104847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Kotschyin B (NP0076763)

MOL for NP0076763 ((-)-Kotschyin B)

3D MOL for NP0076763 ((-)-Kotschyin B)

3D SDF for NP0076763 ((-)-Kotschyin B)

3D-SDF for NP0076763 ((-)-Kotschyin B)

PDB for NP0076763 ((-)-Kotschyin B)

3D PDB for NP0076763 ((-)-Kotschyin B)

SMILES for NP0076763 ((-)-Kotschyin B)

INCHI for NP0076763 ((-)-Kotschyin B)

Structure for NP0076763 ((-)-Kotschyin B)

3D Structure for NP0076763 ((-)-Kotschyin B)