MiMeDB: Showing metabocard for Ivermectin (MMDBc0013852)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:03:39 UTC

Update Date

2022-08-31 06:36:47 UTC

Metabolite ID

MMDBc0013852

Metabolite Identification

Common Name

Ivermectin

Description

IVERMECTIN, also known as ivomec or mectizan, belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.g. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. IVERMECTIN is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107032D          

 84 90  0  0  1  0            999 V2000
   12.5599    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919   -2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   -3.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6547   -6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -6.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524   -5.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   -4.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5787   -3.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3990   -3.7450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1167   -4.9541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5216   -4.8728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7013   -4.7582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9835   -3.5490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2299   -4.1369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2858   -4.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9942   -3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7679   -5.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4084   -5.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8144   -3.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7478   -3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370   -5.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -0.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -0.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    1.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956   -0.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -1.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2576    1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430   -3.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501   -4.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8515   -0.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    2.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    2.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8810   -4.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727   -5.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4656   -4.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967   -2.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    3.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0471   -4.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -2.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3801    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347   -4.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    2.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 25  2  1  6  0  0  0
 25 11  1  0  0  0  0
 26  3  1  1  0  0  0
 26 13  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  2  0  0  0  0
 28  5  1  6  0  0  0
 28 17  1  0  0  0  0
 29  6  1  0  0  0  0
 29 19  2  0  0  0  0
 30  7  1  1  0  0  0
 31  8  1  1  0  0  0
 32 14  2  0  0  0  0
 32 24  1  0  0  0  0
 33 16  1  0  0  0  0
 33 20  1  0  0  0  0
 34 20  1  0  0  0  0
 34 23  1  0  0  0  0
 35 19  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 29  1  0  0  0  0
 41 30  1  0  0  0  0
 41 36  1  0  0  0  0
 42 26  1  0  0  0  0
 42 27  1  0  0  0  0
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 43 28  1  0  0  0  0
 44 31  1  0  0  0  0
 44 37  1  0  0  0  0
 45 40  1  0  0  0  0
 46 35  1  0  0  0  0
 47 18  1  0  0  0  0
 47 23  1  0  0  0  0
 48 32  1  0  0  0  0
 48 35  1  0  0  0  0
 48 45  1  0  0  0  0
 40 49  1  6  0  0  0
 41 50  1  6  0  0  0
 51 46  2  0  0  0  0
 48 52  1  1  0  0  0
 53  9  1  0  0  0  0
 36 53  1  1  0  0  0
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M  END


  Mrv1652305152107032D          

 84 90  0  0  1  0            999 V2000
   12.5599    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6919   -2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   -3.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6547   -6.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -6.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3524   -5.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704   -4.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5787   -3.6303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1167   -4.9541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.9835   -3.5490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4455   -2.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8315    1.7461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9942   -3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7679   -5.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3324   -3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370   -5.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -0.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -0.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    1.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956   -0.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -1.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2576    1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430   -3.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501   -4.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8515   -0.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    2.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    2.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8810   -4.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727   -5.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4656   -4.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967   -2.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    3.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0471   -4.2501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -2.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3801    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347   -4.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    2.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 25  2  1  6  0  0  0
 25 11  1  0  0  0  0
 26  3  1  1  0  0  0
 26 13  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  2  0  0  0  0
 28  5  1  6  0  0  0
 28 17  1  0  0  0  0
 29  6  1  0  0  0  0
 29 19  2  0  0  0  0
 30  7  1  1  0  0  0
 31  8  1  1  0  0  0
 32 14  2  0  0  0  0
 32 24  1  0  0  0  0
 33 16  1  0  0  0  0
 33 20  1  0  0  0  0
 34 20  1  0  0  0  0
 34 23  1  0  0  0  0
 35 19  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 29  1  0  0  0  0
 41 30  1  0  0  0  0
 41 36  1  0  0  0  0
 42 26  1  0  0  0  0
 42 27  1  0  0  0  0
 43 25  1  6  0  0  0
 43 28  1  0  0  0  0
 44 31  1  0  0  0  0
 44 37  1  0  0  0  0
 45 40  1  0  0  0  0
 46 35  1  0  0  0  0
 47 18  1  0  0  0  0
 47 23  1  0  0  0  0
 48 32  1  0  0  0  0
 48 35  1  0  0  0  0
 48 45  1  0  0  0  0
 40 49  1  6  0  0  0
 41 50  1  6  0  0  0
 51 46  2  0  0  0  0
 48 52  1  1  0  0  0
 53  9  1  0  0  0  0
 36 53  1  1  0  0  0
 54 10  1  0  0  0  0
 37 54  1  1  0  0  0
 55 24  1  0  0  0  0
 55 45  1  0  0  0  0
 56 30  1  0  0  0  0
 56 38  1  0  0  0  0
 57 31  1  0  0  0  0
 57 39  1  0  0  0  0
 58 34  1  0  0  0  0
 58 46  1  0  0  0  0
 39 59  1  6  0  0  0
 42 59  1  1  0  0  0
 38 60  1  1  0  0  0
 44 60  1  1  0  0  0
 61 33  1  0  0  0  0
 47 61  1  6  0  0  0
 62 43  1  0  0  0  0
 62 47  1  0  0  0  0
 63 12  1  0  0  0  0
 64 13  1  0  0  0  0
 65 14  1  0  0  0  0
 66 15  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  6  0  0  0
 28 69  1  1  0  0  0
 30 70  1  6  0  0  0
 31 71  1  6  0  0  0
 33 72  1  1  0  0  0
 34 73  1  1  0  0  0
 35 74  1  6  0  0  0
 36 75  1  6  0  0  0
 37 76  1  6  0  0  0
 38 77  1  1  0  0  0
 39 78  1  1  0  0  0
 40 79  1  1  0  0  0
 41 80  1  1  0  0  0
 42 81  1  6  0  0  0
 43 82  1  1  0  0  0
 44 83  1  1  0  0  0
 45 84  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013852

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C(C)/[C@@]([H])(O[C@@]2([H])C[C@]([H])(OC)[C@@]([H])(O[C@@]3([H])C[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(C)O2)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C2/CO[C@]3([H])[C@]([H])(O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@@]1(CC[C@]([H])(C)[C@@]([H])(O1)[C@@]([H])(C)CC)C4)[C@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,47+,48+/m0/s1

> <INCHI_KEY>
AZSNMRSAGSSBNP-LFOOHIAMSA-N

> <FORMULA>
C48H74O14

> <MOLECULAR_WEIGHT>
875.106

> <EXACT_MASS>
874.507857063

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
97.27321564579614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
5.825745655666666

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.169097736330777

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467904937195897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4490751341790826

> <JCHEM_POLAR_SURFACE_AREA>
170.05999999999997

> <JCHEM_REFRACTIVITY>
230.32760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      23.445   0.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.592  -0.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.958  -5.251   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.105  -6.411   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.756 -11.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.045 -11.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.230   1.430   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.156   3.687   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.325  -9.828   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.825  -8.150   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.803   0.851   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.747  -6.777   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.678  -6.991   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.751  -9.248   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.040  -9.096   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.109  -8.882   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.036  -6.625   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.962  -7.722   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.467  -8.516   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.389  -7.142   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.967 -10.193   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.829 -10.621   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.320  -7.356   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.463  -6.045   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.820  -5.679   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.682  -9.462   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.161   1.216   0.000  0.00  0.00           O+0
HETATM   63  H   UNK     0       8.385  -1.317   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.454  -1.103   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      10.234   2.314   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      12.243  -2.628   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      22.018  -0.095   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.601  -2.263   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      21.014   2.376   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      21.174  -6.197   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      16.894  -7.936   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      16.523  -0.889   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      14.514   4.053   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.856   4.457   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      22.178  -8.668   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      15.256 -10.042   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      19.536  -8.302   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      13.247  -5.099   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.971   7.121   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      22.488  -7.933   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.605  -4.734   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      19.376   0.271   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      14.251  -7.570   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.484   4.715   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   53                                                            
CONECT   10   54                                                            
CONECT   11    1   25                                                       
CONECT   12   13   14   63                                                  
CONECT   13   12   26   64                                                  
CONECT   14   12   32   65                                                  
CONECT   15   16   27   66                                                  
CONECT   16   15   33                                                       
CONECT   17   18   28                                                       
CONECT   18   17   47                                                       
CONECT   19   29   35                                                       
CONECT   20   33   34                                                       
CONECT   21   36   38                                                       
CONECT   22   37   39                                                       
CONECT   23   34   47                                                       
CONECT   24   32   55                                                       
CONECT   25    2   11   43   67                                             
CONECT   26    3   13   42   68                                             
CONECT   27    4   15   42                                                  
CONECT   28    5   17   43   69                                             
CONECT   29    6   19   40                                                  
CONECT   30    7   41   56   70                                             
CONECT   31    8   44   57   71                                             
CONECT   32   14   24   48                                                  
CONECT   33   16   20   61   72                                             
CONECT   34   20   23   58   73                                             
CONECT   35   19   46   48   74                                             
CONECT   36   21   41   53   75                                             
CONECT   37   22   44   54   76                                             
CONECT   38   21   56   60   77                                             
CONECT   39   22   57   59   78                                             
CONECT   40   29   45   49   79                                             
CONECT   41   30   36   50   80                                             
CONECT   42   26   27   59   81                                             
CONECT   43   25   28   62   82                                             
CONECT   44   31   37   60   83                                             
CONECT   45   40   48   55   84                                             
CONECT   46   35   51   58                                                  
CONECT   47   18   23   61   62                                             
CONECT   48   32   35   45   52                                             
CONECT   49   40                                                            
CONECT   50   41                                                            
CONECT   51   46                                                            
CONECT   52   48                                                            
CONECT   53    9   36                                                       
CONECT   54   10   37                                                       
CONECT   55   24   45                                                       
CONECT   56   30   38                                                       
CONECT   57   31   39                                                       
CONECT   58   34   46                                                       
CONECT   59   39   42                                                       
CONECT   60   38   44                                                       
CONECT   61   33   47                                                       
CONECT   62   43   47                                                       
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  180    0
END

Synonyms

Value	Source
Ivomec	MeSH
Mectizan	MeSH
Eqvalan	MeSH
Stromectol	MeSH

Molecular Formula

C₄₈H₇₄O₁₄

Average Mass

875.106

Monoisotopic Mass

874.507857063

IUPAC Name

(1'R,2R,4'S,5S,6S,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C1=C(C)/[C@@]([H])(O[C@@]2([H])C[C@]([H])(OC)[C@@]([H])(O[C@@]3([H])C[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(C)O2)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C2/CO[C@]3([H])[C@]([H])(O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@@]1(CC[C@]([H])(C)[C@@]([H])(O1)[C@@]([H])(C)CC)C4)[C@]23O

InChI Identifier

InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,47+,48+/m0/s1

InChI Key

AZSNMRSAGSSBNP-LFOOHIAMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Milbemycins

Direct Parent

Milbemycins

Alternative Parents

Substituents

Milbemycin
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0061 g/L	ALOGPS
logP	4.37	ALOGPS
logP	5.83	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	170.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	230.33 m³·mol⁻¹	ChemAxon
Polarizability	97.27 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124870718

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Ivermectin (MMDBc0013852)

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