NP-MRD: Showing NP-Card for (-)-Swietenitin I (NP0081710)

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Record Information

Version

2.0

Created at

2022-04-29 02:47:33 UTC

Updated at

2022-04-29 02:47:33 UTC

NP-MRD ID

NP0081710

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Swietenitin I

Description

(1R,2R,3R,5R,6S,7S,9R,11R,12S,14R,16S,17S,19R,21S)-17-[(R)-(acetyloxy)(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.1²,⁵.0¹,¹².0³,⁷.0⁷,¹¹.0¹²,¹⁶]Henicosan-6-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate 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. (-)-Swietenitin I is found in Swietenia macrophylla . Based on a literature review very few articles have been published on (1R,2R,3R,5R,6S,7S,9R,11R,12S,14R,16S,17S,19R,21S)-17-[(R)-(acetyloxy)(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.1²,⁵.0¹,¹².0³,⁷.0⁷,¹¹.0¹²,¹⁶]Henicosan-6-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204472D          

 59 67  0  0  1  0            999 V2000
    4.0547    1.9904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4961    1.3117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3723    0.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4975    0.4153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9266    1.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1652    1.8749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6358    2.5966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7363    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    1.4465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0690    0.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7521    0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -1.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    1.7265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3718    2.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    1.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    1.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4720    2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    3.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    3.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    1.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    3.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111   -0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -0.8263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5405   -0.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -1.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253   -1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626    0.7198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3614    1.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7695    2.4531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8742    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    3.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2916    3.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    4.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    4.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775    0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -0.1227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6659   -0.8498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8413   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    1.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.7648    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  1  0  0  0
 17 19  1  0  0  0  0
  5 19  1  1  0  0  0
 17 20  1  1  0  0  0
  9 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 21 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  9 31  1  1  0  0  0
  7 32  1  1  0  0  0
  4 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
 34 38  1  1  0  0  0
 38 39  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  1 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 48  1  6  0  0  0
 41 49  1  0  0  0  0
  2 49  1  0  0  0  0
 40 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 53 51  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  1  0  0  0
 53 57  1  1  0  0  0
  2 58  1  1  0  0  0
  1 59  1  1  0  0  0
M  END

     RDKit          3D

113121  0  0  0  0  0  0  0  0999 V2000
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    0.8314   -2.3079    3.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7800   -3.9689    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725   -1.5589    1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.3921    0.8635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8229    0.1289    1.5314 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0684   -0.6480    2.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    0.1266    0.6014 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0901   -2.5165   -2.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6376    1.9485   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6847    0.1592   -1.0932 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7997    2.2080    4.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929   -1.3113    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433   -1.5083    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -5.3266   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -5.1892    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -4.2820   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    2.0333    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274    2.1498   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    3.0791    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -0.5934   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656   -3.3655   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754   -1.8199    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9407   -2.9013    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    1.2553   -3.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    2.6423   -4.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197    1.3376   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.9374   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    2.3992   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    2.5213   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    4.2611   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  4  5  1  0
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  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
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 33 34  1  0
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 52 51  2  0
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 58  7  1  0
 22  8  1  0
 56 32  1  0
 59 34  1  0
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  1 61  1  0
  1 62  1  0
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  2 64  1  0
  5 65  1  0
  5 66  1  0
  5 67  1  0
  7 68  1  6
 10 69  1  1
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 31 91  1  0
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 44100  1  0
 44101  1  0
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 56112  1  6
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 48104  1  0
 48105  1  0
 48106  1  0
 54109  1  0
 52108  1  0
 51107  1  0
M  END


  Mrv1652304292204472D          

 59 67  0  0  1  0            999 V2000
    4.0547    1.9904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4961    1.3117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3723    0.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4975    0.4153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9266    1.0032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1652    1.8749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6358    2.5966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7363    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    1.4465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0690    0.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7521    0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -1.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6580    1.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0550    1.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2111   -0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9610   -2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1498   -1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626    0.7198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3614    1.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7695    2.4531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8742    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    3.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2916    3.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    4.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    4.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775    0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    0.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -0.1227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6659   -0.8498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8413   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    1.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.7648    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  1  0  0  0
 17 19  1  0  0  0  0
  5 19  1  1  0  0  0
 17 20  1  1  0  0  0
  9 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 21 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  9 31  1  1  0  0  0
  7 32  1  1  0  0  0
  4 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
 34 38  1  1  0  0  0
 38 39  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  1 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 48  1  6  0  0  0
 41 49  1  0  0  0  0
  2 49  1  0  0  0  0
 40 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 53 51  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  1  0  0  0
 53 57  1  1  0  0  0
  2 58  1  1  0  0  0
  1 59  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0081710

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]1(OC)O[C@@H]2[C@@]3(O1)[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@]1(C)C[C@@]3(O)[C@@](C)([C@H]1CC(=O)OC)[C@]13O[C@@]4(C)O[C@](CC(=O)OC)([C@@]21O4)[C@@](C)(C[C@H]3O)[C@@H](OC(C)=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H54O18/c1-12-38(50-11)55-29-39(59-38)28(53-30(46)33(6)20(2)54-33)31(4)19-36(39,47)34(7,23(31)15-25(44)48-9)40-24(43)16-32(5,27(52-21(3)42)22-13-14-51-18-22)37(17-26(45)49-10)41(29,40)58-35(8,56-37)57-40/h13-14,18,20,23-24,27-29,43,47H,12,15-17,19H2,1-11H3/t20-,23+,24-,27+,28+,29-,31-,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+/m1/s1

> <INCHI_KEY>
FFDHWOJWWATLRR-ZOZCMNONSA-N

> <FORMULA>
C41H54O18

> <MOLECULAR_WEIGHT>
834.865

> <EXACT_MASS>
834.331014899

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
81.52744370261098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,5R,6S,7S,9R,11R,12S,14R,16S,17S,19R,21S)-17-[(R)-(acetyloxy)(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.1^{2,5}.0^{1,12}.0^{3,7}.0^{7,11}.0^{12,16}]henicosan-6-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.769565379666666

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.905472336559598

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.985584525311292

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361701243915487

> <JCHEM_POLAR_SURFACE_AREA>
226.70999999999995

> <JCHEM_REFRACTIVITY>
192.3097000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,5R,6S,7S,9R,11R,12S,14R,16S,17S,19R,21S)-17-[(R)-(acetyloxy)(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.1^{2,5}.0^{1,12}.0^{3,7}.0^{7,11}.0^{12,16}]henicosan-6-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.569   3.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.393   2.449   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.162   1.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.529   0.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.463   1.873   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.908   3.500   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.920   4.847   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.241   4.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.701   2.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.862   1.279   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.137   0.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.027  -1.121   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.303  -1.984   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.642  -1.793   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.532  -3.329   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.507   1.704   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.340   3.223   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.427   4.130   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.546   2.399   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.150   4.201   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.228   3.149   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.881   4.650   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.537   5.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.404   6.785   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.097   7.132   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.891   5.813   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.103   2.099   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.450   0.598   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.923   0.149   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.676  -0.453   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.494   1.745   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.423   6.303   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.994  -0.686   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.260  -1.542   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.476  -0.562   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.558  -2.913   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.394  -4.206   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.074  -2.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.613  -2.798   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.824   1.344   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.008   3.374   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.903   4.579   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.099   6.107   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.519   6.701   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.744   5.768   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.715   8.229   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.135   8.823   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.467   3.866   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.228   2.309   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.971   0.317   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.434   0.798   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.750   2.305   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      13.582  -0.229   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.310  -1.586   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.771  -1.538   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.618  -2.398   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.793   0.723   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.886   2.129   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.038   5.161   0.000  0.00  0.00           C+0
CONECT    1    2    6   42   59                                             
CONECT    2    1    3   49   58                                             
CONECT    3    2    4   35   40                                             
CONECT    4    3    5   33                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    5    1    7   18                                             
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21   31                                             
CONECT   10    9    5   11   16                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17    6                                                       
CONECT   19   17    5                                                       
CONECT   20   17                                                            
CONECT   21    9   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   21   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    9                                                            
CONECT   32    7                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   36   38                                             
CONECT   35   34    3                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   34   39                                                       
CONECT   39   38                                                            
CONECT   40    3   41   50                                                  
CONECT   41   40   42   48   49                                             
CONECT   42   41    1   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   41                                                            
CONECT   49   41    2                                                       
CONECT   50   40   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55   57                                             
CONECT   54   53   55   56                                                  
CONECT   55   54   53                                                       
CONECT   56   54                                                            
CONECT   57   53                                                            
CONECT   58    2                                                            
CONECT   59    1                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  134    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,5R,6S,7S,9R,11R,12S,14R,16S,17S,19R,21S)-17-[(R)-(Acetyloxy)(furan-3-yl)methyl]-9-ethyl-3,19-dihydroxy-9-methoxy-16,21-bis(2-methoxy-2-oxoethyl)-2,5,14,17-tetramethyl-8,10,13,15,20-pentaoxaheptacyclo[12.5.1.1,.0,.0,.0,.0,]henicosan-6-yl (2S,3R)-2,3-dimethyloxirane-2-carboxylic acid	Generator

Chemical Formula

C₄₁H₅₄O₁₈

Average Mass

834.8650 Da

Monoisotopic Mass

834.33101 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@]1(OC)O[C@@H]2[C@@]3(O1)[C@@H](OC(=O)[C@@]1(C)O[C@@H]1C)[C@]1(C)C[C@@]3(O)[C@@](C)([C@H]1CC(=O)OC)[C@]13O[C@@]4(C)O[C@](CC(=O)OC)([C@@]21O4)[C@@](C)(C[C@H]3O)[C@@H](OC(C)=O)C1=COC=C1

InChI Identifier

InChI=1S/C41H54O18/c1-12-38(50-11)55-29-39(59-38)28(53-30(46)33(6)20(2)54-33)31(4)19-36(39,47)34(7,23(31)15-25(44)48-9)40-24(43)16-32(5,27(52-21(3)42)22-13-14-51-18-22)37(17-26(45)49-10)41(29,40)58-35(8,56-37)57-40/h13-14,18,20,23-24,27-29,43,47H,12,15-17,19H2,1-11H3/t20-,23+,24-,27+,28+,29-,31-,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+/m1/s1

InChI Key

FFDHWOJWWATLRR-ZOZCMNONSA-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
Swietenia macrophylla	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
Diterpenoid
Tetracarboxylic acid or derivatives
Carboxylic acid orthoester
Ortho ester
Meta-dioxane
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Heteroaromatic compound
Methyl ester
Tertiary alcohol
Cyclic alcohol
Furan
Meta-dioxolane
Carboxylic acid ester
Secondary alcohol
Orthocarboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
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	2.26	ALOGPS
logP	2.77	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	226.71 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	192.31 m³·mol⁻¹	ChemAxon
Polarizability	81.53 Å³	ChemAxon
Number of Rings	9	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

162931707

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Swietenitin I (NP0081710)

MOL for NP0081710 ((-)-Swietenitin I)

3D MOL for NP0081710 ((-)-Swietenitin I)

3D SDF for NP0081710 ((-)-Swietenitin I)

3D-SDF for NP0081710 ((-)-Swietenitin I)

PDB for NP0081710 ((-)-Swietenitin I)

3D PDB for NP0081710 ((-)-Swietenitin I)

SMILES for NP0081710 ((-)-Swietenitin I)

INCHI for NP0081710 ((-)-Swietenitin I)

Structure for NP0081710 ((-)-Swietenitin I)

3D Structure for NP0081710 ((-)-Swietenitin I)