NP-MRD: Showing NP-Card for (3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (NP0329955)

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Record Information

Version

2.0

Created at

2022-09-12 14:50:56 UTC

Updated at

2022-09-12 14:50:56 UTC

NP-MRD ID

NP0329955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

Description

Swalpamycin belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione was first documented in 2016 (PMID: 27690254). Based on a literature review very few articles have been published on Swalpamycin (PMID: 33790875).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122216502D          

 51 54  0  0  1  0            999 V2000
   18.1670   -2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5125   -1.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6202   -0.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9656   -0.4473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2034   -0.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5489   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7867   -0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9477   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7867   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284   -2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6424   -3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333   -3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333   -4.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0241   -3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7084   -4.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3382   -2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8939   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8939    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814    0.7577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8939    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564    0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    0.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7589    0.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9743    0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069    0.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0139   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564   -0.6712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3382    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0241    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333    1.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6424    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9117    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0733    0.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8355    0.6863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9432    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4900    0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2522    0.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3824   -0.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0369   -1.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7991   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  6  0  0  0
 26 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  6  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    6.2287   -2.6793    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6365   -0.5231    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3164   -0.6210    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -1.8062    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 50  1  0
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 44  4  1  0
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  9 10  1  0
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 12 14  1  0
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 17 19  1  0
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 25 26  1  0
 26 27  1  6
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 28 29  2  0
 28 30  1  0
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 31 32  1  0
 26 33  1  0
 33 34  1  0
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 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
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  4  3  1  0
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  2  1  1  0
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 42  7  1  0
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 31 26  1  0
 51105  1  0
 51106  1  0
 51107  1  0
 49104  1  6
 47102  1  6
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 46100  1  0
 46101  1  0
  4 56  1  1
  6 57  1  0
  6 58  1  0
  7 59  1  6
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  9 61  1  0
 10 62  1  0
 11 63  1  0
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 15 66  1  0
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 16 68  1  0
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 17 70  1  6
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 18 72  1  0
 18 73  1  0
 19 74  1  1
 21 75  1  1
 23 76  1  1
 24 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 31 82  1  1
 32 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  6
 34 87  1  0
 35 88  1  6
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 42 94  1  1
 43 95  1  0
 43 96  1  0
 43 97  1  0
  3 55  1  6
  1 52  1  0
  1 53  1  0
  1 54  1  0
M  END


  Mrv1652309122216502D          

 51 54  0  0  1  0            999 V2000
   18.1670   -2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5125   -1.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6202   -0.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9656   -0.4473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2034   -0.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5489   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7867   -0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9477   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7867   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284   -2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6424   -3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333   -3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333   -4.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0241   -3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7084   -4.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3382   -2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798   -2.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176   -2.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8939   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -0.6712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8939    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814    0.7577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8939    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564    0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    0.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7589    0.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9743    0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3069    0.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9743   -0.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589   -0.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0139   -1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564   -0.6712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4848   -1.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798   -0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3382    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0241    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333    0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8333    1.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6424    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9117    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0733    0.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8355    0.6863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9432    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4900    0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2522    0.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3824   -0.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0369   -1.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7991   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  6  0  0  0
 26 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  6  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OCC2\C=C/C=C\C(=O)C(C)CC(C)C(O[C@@H]3O[C@H](C)C[C@@]4(OC(=O)O[C@H]4C)[C@H]3O)C(C)\C=C/C(=O)OC2C)[C@@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O14/c1-19-14-15-28(39)47-23(5)26(18-45-34-32(44-9)31(43-8)29(40)24(6)48-34)12-10-11-13-27(38)20(2)16-21(3)30(19)50-35-33(41)37(17-22(4)46-35)25(7)49-36(42)51-37/h10-15,19-26,29-35,40-41H,16-18H2,1-9H3/b12-10-,13-11-,15-14-/t19?,20?,21?,22-,23?,24-,25+,26?,29-,30?,31-,32-,33+,34-,35+,37+/m1/s1

> <INCHI_KEY>
AAUZLHJDJNJJDM-PIHCPTLLSA-N

> <FORMULA>
C37H56O14

> <MOLECULAR_WEIGHT>
724.841

> <EXACT_MASS>
724.367006483

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.590281129821

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,11Z,13Z)-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <JCHEM_LOGP>
4.75821858833333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1775376858578

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.138026445929048

> <JCHEM_PKA_STRONGEST_BASIC>
-3.571274520534042

> <JCHEM_POLAR_SURFACE_AREA>
174.73999999999998

> <JCHEM_REFRACTIVITY>
184.03020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,11Z,13Z)-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      33.912  -4.237   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      32.690  -3.299   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      32.891  -1.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.669  -0.835   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      30.246  -1.424   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      29.025  -0.487   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.602  -1.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.902  -2.587   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.602  -4.097   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.746  -5.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.466  -6.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.955  -6.533   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      23.955  -8.073   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      22.445  -6.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.856  -7.656   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.165  -5.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.309  -4.097   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.886  -4.686   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.009  -2.587   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.469  -2.587   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.699  -1.253   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.469   0.081   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.699   1.414   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.469   2.748   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.159   1.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.389   0.081   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.483   1.327   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.019   0.851   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.773   1.756   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.019  -0.689   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.483  -1.165   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.959  -2.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.159  -1.253   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.838  -2.759   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.309  -1.076   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.886  -0.487   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.165   0.204   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.445   1.060   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.955   1.360   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      23.955   2.900   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      25.466   1.060   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      26.746   0.204   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.835   1.293   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      31.870   0.692   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      33.293   1.281   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.494   2.808   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.515   0.344   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      35.938   0.933   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      34.314  -1.183   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      35.535  -2.121   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      36.958  -1.531   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31   33                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   26   21   34                                                  
CONECT   34   33                                                            
CONECT   35   19   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    7   43                                                  
CONECT   43   42                                                            
CONECT   44    4   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    3   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆O₁₄

Average Mass

724.8410 Da

Monoisotopic Mass

724.36701 Da

IUPAC Name

(3Z,11Z,13Z)-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4S,5R,6R,7S,9R)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OCC2\C=C/C=C\C(=O)C(C)CC(C)C(O[C@@H]3O[C@H](C)C[C@@]4(OC(=O)O[C@H]4C)[C@H]3O)C(C)\C=C/C(=O)OC2C)[C@@H]1OC

InChI Identifier

InChI=1S/C37H56O14/c1-19-14-15-28(39)47-23(5)26(18-45-34-32(44-9)31(43-8)29(40)24(6)48-34)12-10-11-13-27(38)20(2)16-21(3)30(19)50-35-33(41)37(17-22(4)46-35)25(7)49-36(42)51-37/h10-15,19-26,29-35,40-41H,16-18H2,1-9H3/b12-10-,13-11-,15-14-/t19?,20?,21?,22-,23?,24-,25+,26?,29-,30?,31-,32-,33+,34-,35+,37+/m1/s1

InChI Key

AAUZLHJDJNJJDM-PIHCPTLLSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Carbonic acid diester
Monosaccharide
Oxane
Meta-dioxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Secondary alcohol
Carbonic acid derivative
Acetal
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aldehyde
Organic oxide
Organooxygen compound
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	4.76	ChemAxon
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	174.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	184.03 m³·mol⁻¹	ChemAxon
Polarizability	74.59 Å³	ChemAxon
Number of Rings	4	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

101982302

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang CX, Ding R, Jiang ST, Tang JS, Hu D, Chen GD, Lin F, Hong K, Yao XS, Gao H: Aldgamycins J-O, 16-Membered Macrolides with a Branched Octose Unit from Streptomycetes sp. and Their Antibacterial Activities. J Nat Prod. 2016 Oct 28;79(10):2446-2454. doi: 10.1021/acs.jnatprod.6b00200. Epub 2016 Sep 30. [PubMed:27690254 ]
Liu S, Wang T, Lu Q, Li F, Wu G, Jiang Z, Habden X, Liu L, Zhang X, Lukianov DA, Osterman IA, Sergiev PV, Dontsova OA, Sun C: Bioprospecting of Soil-Derived Actinobacteria Along the Alar-Hotan Desert Highway in the Taklamakan Desert. Front Microbiol. 2021 Mar 15;12:604999. doi: 10.3389/fmicb.2021.604999. eCollection 2021. [PubMed:33790875 ]
LOTUS database [Link]

Showing NP-Card for (3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione (NP0329955)

MOL for NP0329955 ((3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D MOL for NP0329955 ((3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D SDF for NP0329955 ((3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D-SDF for NP0329955 ((3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

PDB for NP0329955 ((3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D PDB for NP0329955 ((3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

SMILES for NP0329955 ((3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

INCHI for NP0329955 ((3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

Structure for NP0329955 ((3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)

3D Structure for NP0329955 ((3z,11z,13z)-15-({[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(4s,5r,6r,7s,9r)-6-hydroxy-4,9-dimethyl-2-oxo-1,3,8-trioxaspiro[4.5]decan-7-yl]oxy}-5,7,9,16-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione)