NP-MRD: Showing NP-Card for (-)-Spinosyn A (NP0078099)

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Record Information

Version

2.0

Created at

2022-04-28 23:13:52 UTC

Updated at

2022-04-28 23:13:53 UTC

NP-MRD ID

NP0078099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Spinosyn A

Description

(2S,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. (-)-Spinosyn A is found in Saccharopolyspora spinosa. Based on a literature review very few articles have been published on (2S,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201132D          

 52 57  0  0  1  0            999 V2000
   10.7826    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3013    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1763   -0.3873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4076   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7639   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8889    0.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9952   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3515    0.0457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4765    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591    0.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5373   -0.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0914   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -0.0093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9615    2.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4169   -0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8052   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2639    3.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326    3.3906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1576    4.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9264    4.5055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5701    3.9895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4451    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6764    2.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3388    4.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4638    5.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9825    3.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0514    5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7265    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8201   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888   -0.6039    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  1  0  0  0
 19 21  1  6  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  1  0  0  0
 30 31  1  0  0  0  0
 25 32  1  6  0  0  0
 32 33  1  0  0  0  0
 24 34  1  1  0  0  0
 10 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 43 46  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 42 49  1  6  0  0  0
 37 50  1  6  0  0  0
  4 51  1  6  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

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   10.4051    3.5302   -3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989   -0.3707   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6578   -1.1075   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4508   -2.4425   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5737   -2.2685   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -0.3337   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073   -3.6689   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121   -2.1706   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910   -2.2720   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.7246   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    1.0234   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    1.0518   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    0.5642    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633   -0.4572    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -0.5896    3.0706 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  7 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 47  1  0
 47 46  1  0
 46 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 26 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 52  3  1  0
 43 33  1  0
 18  9  1  0
 48 23  1  0
 26 25  1  0
 29 47  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  1
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  6 63  1  0
  6 64  1  0
  7 65  1  1
  9 66  1  1
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  6
 16 78  1  1
 17 79  1  0
 17 80  1  0
 17 81  1  0
 14 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 15 77  1  0
 19 82  1  6
 20 83  1  0
 20 84  1  0
 20 85  1  0
 24 86  1  0
 25 87  1  1
 47114  1  6
 46112  1  0
 46113  1  0
 31 94  1  1
 30 92  1  0
 30 93  1  0
 29 91  1  6
 28 90  1  0
 27 89  1  0
 26 88  1  1
 48115  1  6
 49116  1  0
 49117  1  0
 33 95  1  1
 35 96  1  6
 36 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  1
 39101  1  0
 39102  1  0
 39103  1  0
 40104  1  6
 42105  1  0
 42106  1  0
 42107  1  0
 43108  1  6
 45109  1  0
 45110  1  0
 45111  1  0
M  END


  Mrv1652304292201132D          

 52 57  0  0  1  0            999 V2000
   10.7826    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    0.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3013    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1763   -0.3873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4076   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7639   -0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8889    0.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9952   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3515    0.0457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4765    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7395    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591    0.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5373   -0.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0914   -0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8891   -0.0093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3350    0.6849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8126    1.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    1.0239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0912    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    1.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.0916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5775    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443   -0.1106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1501    0.3352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1892    1.1593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9224    1.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9615    2.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    1.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169   -0.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    1.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3702    1.9761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1389    2.2756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2639    3.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326    3.3906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1576    4.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9264    4.5055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5701    3.9895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4451    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6764    2.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3388    4.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4638    5.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9825    3.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0514    5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7265    2.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8201   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888   -0.6039    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  1  0  0  0
 19 21  1  6  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  1  0  0  0
 30 31  1  0  0  0  0
 25 32  1  6  0  0  0
 32 33  1  0  0  0  0
 24 34  1  1  0  0  0
 10 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 43 46  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 42 49  1  6  0  0  0
 37 50  1  6  0  0  0
  4 51  1  6  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078099

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](C[C@@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1

> <INCHI_KEY>
SRJQTHAZUNRMPR-NGGRORRXSA-N

> <FORMULA>
C41H65NO10

> <MOLECULAR_WEIGHT>
731.968

> <EXACT_MASS>
731.460847297

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
83.28071365321748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
5.600078610666669

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.448189053067672

> <JCHEM_PKA_STRONGEST_BASIC>
8.561483449594133

> <JCHEM_POLAR_SURFACE_AREA>
111.22000000000001

> <JCHEM_REFRACTIVITY>
197.58119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,9H,10H,11H,12H,13H,14H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

> <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      20.128   3.285   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.894   1.762   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.096   0.799   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.863  -0.723   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.428  -1.282   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      18.226  -0.319   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.459   1.203   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      16.791  -0.878   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.589   0.085   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.823   1.607   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.447   2.300   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.364   1.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.070  -0.163   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.237  -1.459   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.699  -1.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.993  -0.017   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.825   1.278   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.850   2.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.415   1.911   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.504   0.374   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.120   2.744   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.751   2.038   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.678   0.499   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.309  -0.207   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.014   0.626   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.087   2.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.455   2.870   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.528   4.408   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.897   5.114   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.791   2.996   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.864   4.535   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.645  -0.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.349   0.752   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.236  -1.745   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.258   2.167   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.796   2.094   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.491   3.689   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.926   4.248   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      19.159   5.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      20.594   6.329   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.828   7.851   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.263   8.410   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.464   7.447   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.231   5.925   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.796   5.366   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      24.899   8.006   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      25.132   9.528   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.101   7.043   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.496   9.932   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.289   4.652   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.064  -1.686   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.499  -1.127   0.000  0.00  0.00           C+0
CONECT    1    2   38                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   51                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   16                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30                                                            
CONECT   32   25   33                                                       
CONECT   33   32                                                            
CONECT   34   24                                                            
CONECT   35   10   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   50                                                  
CONECT   38   37    1   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   42                                                            
CONECT   50   37                                                            
CONECT   51    4   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₅NO₁₀

Average Mass

731.9680 Da

Monoisotopic Mass

731.46085 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@H](C[C@@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC

InChI Identifier

InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25+,26+,27+,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1

InChI Key

SRJQTHAZUNRMPR-NGGRORRXSA-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
Saccharopolyspora spinosa	--	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Tertiary aliphatic amine
Tertiary amine
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.98	ALOGPS
logP	5.6	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	19.45	ChemAxon
pKa (Strongest Basic)	8.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	197.58 m³·mol⁻¹	ChemAxon
Polarizability	83.28 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	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

162940421

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Spinosyn A (NP0078099)

MOL for NP0078099 ((-)-Spinosyn A)

3D MOL for NP0078099 ((-)-Spinosyn A)

3D SDF for NP0078099 ((-)-Spinosyn A)

3D-SDF for NP0078099 ((-)-Spinosyn A)

PDB for NP0078099 ((-)-Spinosyn A)

3D PDB for NP0078099 ((-)-Spinosyn A)

SMILES for NP0078099 ((-)-Spinosyn A)

INCHI for NP0078099 ((-)-Spinosyn A)

Structure for NP0078099 ((-)-Spinosyn A)

3D Structure for NP0078099 ((-)-Spinosyn A)