NP-MRD: Showing NP-Card for (1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione (NP0216305)

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Record Information

Version

2.0

Created at

2022-09-05 16:12:28 UTC

Updated at

2022-09-05 16:12:28 UTC

NP-MRD ID

NP0216305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione

Description

(1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-10',14',16',22'-tetraene-2',18'-dione 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. (1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione is found in Streptomyces microflavus. Based on a literature review very few articles have been published on (1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-10',14',16',22'-tetraene-2',18'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218122D          

 45 49  0  0  1  0            999 V2000
    4.9976    4.2035    0.0000 C   0  0  0  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
    5.6710    2.9432    0.0000 C   0  0  0  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
    6.2469    1.5502    0.0000 C   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
    7.0112    1.8608    0.0000 O   0  0  0  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
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  1  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
    7.3230   -1.0974    0.0000 C   0  0  0  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
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  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
    5.0301   -2.0293    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
    5.2564   -0.3949    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
    4.7184    0.9289    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
    3.4597    0.1691    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
    4.2158    2.1656    0.0000 C   0  0  2  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
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  2  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
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  2  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
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0684    3.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3707    2.0901    0.0000 C   0  0  0  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
   11.1444    0.4557    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
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4467   -0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693   -1.6853    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  6  0  0  0
 25 28  1  0  0  0  0
 21 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  1  0  0  0
 10 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
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 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 38 45  1  0  0  0  0
 31 45  1  0  0  0  0
M  END

     RDKit          3D

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   -4.2569    3.9474   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9824    1.5498   -0.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7316   -2.0368   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5170    0.6941    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4633    1.8424    1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4673    2.7545    1.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6456    3.8304    0.7425 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1307   -0.1384   -2.4466 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9739   -0.6729   -3.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.7652   -1.7215 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3113   -2.2509   -1.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383   -0.4260   -0.2628 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4765    0.1257    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 42  1  0
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 41 39  2  0
 39 40  1  0
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 38 45  1  0
 31 45  1  1
 31 32  1  0
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 28 29  1  1
 10 30  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 30 31  1  0
  7  8  1  0
 28 21  1  0
 28 25  1  0
 43 90  1  0
 43 91  1  0
 43 92  1  0
 42 89  1  0
 44 93  1  0
 44 94  1  0
 44 95  1  0
 41 88  1  0
 40 85  1  0
 40 86  1  0
 40 87  1  0
 38 84  1  1
 32 74  1  0
 32 75  1  0
  8 51  1  1
  9 52  1  0
  9 53  1  0
 10 54  1  1
 11 55  1  0
 11 56  1  0
 12 57  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  6
 17 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 25 70  1  1
 26 71  1  6
 27 72  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  4 50  1  6
 29 73  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  6
 35 79  1  0
 36 80  1  6
 37 81  1  0
 37 82  1  0
 37 83  1  0
M  END


  Mrv1652309052218122D          

 45 49  0  0  1  0            999 V2000
    4.9976    4.2035    0.0000 C   0  0  0  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
    5.6710    2.9432    0.0000 C   0  0  0  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
    6.2469    1.5502    0.0000 C   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
    7.0112    1.8608    0.0000 O   0  0  0  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
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  1  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
    7.3230   -1.0974    0.0000 C   0  0  0  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
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  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
    5.0301   -2.0293    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
    5.2564   -0.3949    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
    4.7184    0.9289    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
    3.4597    0.1691    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
    4.2158    2.1656    0.0000 C   0  0  2  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
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  2  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
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  2  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
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0684    3.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  2  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
   10.4933    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    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
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4467   -0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5693   -1.6853    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  6  0  0  0
 25 28  1  0  0  0  0
 21 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  1  0  0  0
 10 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 38 45  1  0  0  0  0
 31 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)\C=C(/C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C4/C(=O)O[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O9/c1-19(2)13-23(6)31-24(7)29(37)18-35(45-31)17-26-16-25(44-35)12-11-21(4)14-20(3)9-8-10-27-33(39)43-32-30(38)22(5)15-28(34(40)42-26)36(27,32)41/h8-11,13,15,19-20,24-26,28-32,37-38,41H,12,14,16-18H2,1-7H3/b9-8+,21-11+,23-13+,27-10+/t20-,24-,25+,26-,28-,29-,30+,31+,32+,35-,36+/m0/s1

> <INCHI_KEY>
NIWUWXDZYTWVHV-IAGLELJPSA-N

> <FORMULA>
C36H50O9

> <MOLECULAR_WEIGHT>
626.787

> <EXACT_MASS>
626.34548319

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.96912433774926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraene-2',18'-dione

> <JCHEM_LOGP>
4.972540910666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.587319849978108

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.313464215948464

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9336433659138894

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
171.55500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4S,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraene-2',18'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.458   0.316   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.156   3.687   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.794   5.793   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.803   0.851   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.230   1.430   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.592  -0.675   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.807  -1.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.234  -1.041   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.596  -3.146   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.161   1.216   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25    2   27                                                  
CONECT   27   26                                                            
CONECT   28   25   21    4   29                                             
CONECT   29   28                                                            
CONECT   30   10   31                                                       
CONECT   31   30   32   33   45                                             
CONECT   32   31    8                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   45                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   38   31                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₀O₉

Average Mass

626.7870 Da

Monoisotopic Mass

626.34548 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)\C=C(/C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C4/C(=O)O[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C

InChI Identifier

InChI=1S/C36H50O9/c1-19(2)13-23(6)31-24(7)29(37)18-35(45-31)17-26-16-25(44-35)12-11-21(4)14-20(3)9-8-10-27-33(39)43-32-30(38)22(5)15-28(34(40)42-26)36(27,32)41/h8-11,13,15,19-20,24-26,28-32,37-38,41H,12,14,16-18H2,1-7H3/b9-8+,21-11+,23-13+,27-10+/t20-,24-,25+,26-,28-,29-,30+,31+,32+,35-,36+/m0/s1

InChI Key

NIWUWXDZYTWVHV-IAGLELJPSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces microflavus	LOTUS Database	35616633

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
Ketal
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Oxolane
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	4.97	ChemAxon
pKa (Strongest Acidic)	12.31	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	171.56 m³·mol⁻¹	ChemAxon
Polarizability	67.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

78441232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72188940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione (NP0216305)

MOL for NP0216305 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione)

3D MOL for NP0216305 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione)

3D SDF for NP0216305 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione)

3D-SDF for NP0216305 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione)

PDB for NP0216305 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione)

3D PDB for NP0216305 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione)

SMILES for NP0216305 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione)

INCHI for NP0216305 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione)

Structure for NP0216305 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione)

3D Structure for NP0216305 ((1'r,2r,4s,4's,5s,6s,8'r,10'e,13'r,14'e,16'z,20'r,21'r,24's)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2e)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraene-2',18'-dione)