NP-MRD: Showing NP-Card for majusanol E (NP0042931)

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Record Information

Version

1.0

Created at

2021-06-21 00:28:15 UTC

Updated at

2021-06-30 00:18:19 UTC

NP-MRD ID

NP0042931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

majusanol E

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2431476 belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. majusanol E is found in Illicium majus. It was first documented in 2013 (Wang, Y. -D., et al.). Based on a literature review very few articles have been published on CHEMBL2431476.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102283D          

 44 47  0  0  0  0            999 V2000
    1.7778    2.0082   -2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.1090   -1.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7786    0.1244   -0.9063 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2487   -0.9544    0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7254   -0.6826    0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6849    0.2488    1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    0.4311    1.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1041    1.3947    2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    0.9456   -0.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3462    0.2068   -0.9766 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0466   -0.7442   -2.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3312   -0.0701   -3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -2.1821   -2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -2.5202   -3.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -3.0906   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -3.0405    0.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4657   -1.7635    0.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7739   -2.1420   -0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6861   -1.1008   -0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -1.0730    1.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4348   -1.2922    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.4542    2.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    2.5325   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    1.4650   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    2.7670   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    1.7961   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    0.6154   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -0.3359   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.9265   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -0.8485    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.9650    3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    0.8598   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    2.0272   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   -0.9070   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.7508   -4.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -3.1413    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -3.9416    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -2.6437   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -2.9034    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751   -1.4836   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -0.8450    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.8495    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.3599    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.8617    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10  9  1  1  0  0  0
 11 13  1  0  0  0  0
  5 17  1  0  0  0  0
 13 15  1  0  0  0  0
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 13 14  2  0  0  0  0
 20  7  1  0  0  0  0
 20 22  1  1  0  0  0
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 17 18  1  6  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  1  0  0  0
  5  4  1  6  0  0  0
 20 21  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
 15 16  1  0  0  0  0
  9 32  1  0  0  0  0
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  2 26  1  1  0  0  0
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  4 30  1  0  0  0  0
  1 23  1  0  0  0  0
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  1 25  1  0  0  0  0
 11 34  1  6  0  0  0
 12 35  1  0  0  0  0
 22 44  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
  8 31  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 19 40  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.7778    2.0082   -2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.1090   -1.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7786    0.1244   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -0.9544    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.6826    0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6849    0.2488    1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    0.4311    1.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1041    1.3947    2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    0.9456   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    0.2068   -0.9766 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0466   -0.7442   -2.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3312   -0.0701   -3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -2.1821   -2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -2.5202   -3.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -3.0906   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -3.0405    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -1.7635    0.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7739   -2.1420   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.1008   -0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -1.0730    1.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4348   -1.2922    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.4542    2.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    2.5325   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    1.4650   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    2.7670   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    1.7961   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    0.6154   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -0.3359   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.9265   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -0.8485    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.9650    3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    0.8598   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    2.0272   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   -0.9070   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.7508   -4.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -3.1413    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -3.9416    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -2.6437   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4751   -1.4836   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -0.8450    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.8495    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.3599    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.8617    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0
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 10  9  1  1
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  5 17  1  0
 13 15  1  0
 17 20  1  0
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  5  6  1  0
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  3  4  1  0
  7  8  1  1
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  2  1  1  0
 17 16  1  0
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 16 37  1  0
M  END


  Mrv1652306212102283D          

 44 47  0  0  0  0            999 V2000
    1.7778    2.0082   -2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.1090   -1.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7786    0.1244   -0.9063 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2487   -0.9544    0.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7254   -0.6826    0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6849    0.2488    1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    0.4311    1.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1041    1.3947    2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3462    0.2068   -0.9766 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0466   -0.7442   -2.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3312   -0.0701   -3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -2.1821   -2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -2.5202   -3.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -3.0906   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -3.0405    0.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4657   -1.7635    0.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7739   -2.1420   -0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6861   -1.1008   -0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -1.0730    1.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4348   -1.2922    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.4542    2.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    2.5325   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    1.4650   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    2.7670   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6718    0.6154   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -0.3359   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.9265   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -0.8485    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.9650    3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    0.8598   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    2.0272   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   -0.9070   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.7508   -4.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -3.1413    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -3.9416    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -2.6437   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -2.9034    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751   -1.4836   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -0.8450    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.8495    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.3599    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.8617    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10  9  1  1  0  0  0
 11 13  1  0  0  0  0
  5 17  1  0  0  0  0
 13 15  1  0  0  0  0
 17 20  1  0  0  0  0
 13 14  2  0  0  0  0
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 20 22  1  1  0  0  0
 10  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  1  0  0  0
  5  4  1  6  0  0  0
 20 21  1  0  0  0  0
  7  9  1  0  0  0  0
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  2  1  1  0  0  0  0
 17 16  1  0  0  0  0
 15 16  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  2 26  1  1  0  0  0
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  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 11 34  1  6  0  0  0
 12 35  1  0  0  0  0
 22 44  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
  8 31  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 19 40  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]12C([H])([H])OC(=O)[C@]([H])(O[H])[C@@]34C([H])([H])[C@](O[H])(O[C@@]13C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])[C@@]2(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O7/c1-8-3-4-14-12(6-16)7-21-10(18)9(17)13(8,14)5-15(20,22-14)11(12,2)19/h8-9,16-17,19-20H,3-7H2,1-2H3/t8-,9+,11-,12+,13+,14+,15+/m1/s1

> <INCHI_KEY>
NBNBQHLNNLPHLN-YZLMLSIOSA-N

> <FORMULA>
C15H22O7

> <MOLECULAR_WEIGHT>
314.334

> <EXACT_MASS>
314.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.381299898965455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.0^{1,10}.0^{6,10}]tetradecan-3-one

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-1.376689617666666

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.177464556625708

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.899936518912476

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8637228768248635

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
72.1681

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.0^{1,10}.0^{6,10}]tetradecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.7778    2.0082   -2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.1090   -1.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7786    0.1244   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -0.9544    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.6826    0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6849    0.2488    1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    0.4311    1.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1041    1.3947    2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    0.9456   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    0.2068   -0.9766 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0466   -0.7442   -2.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3312   -0.0701   -3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -2.1821   -2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -2.5202   -3.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -3.0906   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -3.0405    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -1.7635    0.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7739   -2.1420   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.1008   -0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -1.0730    1.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4348   -1.2922    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.4542    2.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    2.5325   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    1.4650   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    2.7670   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    1.7961   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    0.6154   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -0.3359   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.9265   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -0.8485    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.9650    3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    0.8598   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    2.0272   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   -0.9070   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.7508   -4.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -3.1413    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -3.9416    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -2.6437   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -2.9034    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751   -1.4836   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -0.8450    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.8495    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.3599    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.8617    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 10  9  1  1
 11 13  1  0
  5 17  1  0
 13 15  1  0
 17 20  1  0
 13 14  2  0
 20  7  1  0
 20 22  1  1
 10  2  1  0
 17 18  1  6
  2  3  1  0
  5  6  1  0
  7  6  1  0
  3  4  1  0
  7  8  1  1
  5  4  1  6
 20 21  1  0
  7  9  1  0
 18 19  1  0
  2  1  1  0
 17 16  1  0
 15 16  1  0
  9 32  1  0
  9 33  1  0
  2 26  1  1
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 11 34  1  6
 12 35  1  0
 22 44  1  0
 18 38  1  0
 18 39  1  0
  8 31  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 19 40  1  0
 16 36  1  0
 16 37  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.778   2.008  -2.305  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.621   1.109  -1.088  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.779   0.124  -0.906  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.249  -0.954   0.056  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.725  -0.683   0.168  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.685   0.249   1.306  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.728   0.431   1.291  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.104   1.395   2.236  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.822   0.946  -0.210  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.346   0.207  -0.977  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.047  -0.744  -2.172  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.331  -0.070  -3.410  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.747  -2.182  -2.218  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.285  -2.520  -3.278  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.720  -3.091  -1.187  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.294  -3.041   0.263  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.466  -1.764   0.446  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.774  -2.142  -0.391  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.686  -1.101  -0.646  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.018  -1.073   1.705  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.435  -1.292   2.228  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.179  -1.454   2.830  0.00  0.00           O+0
HETATM   23  H   UNK     0       0.844   2.533  -2.529  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.109   1.465  -3.194  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.544   2.767  -2.109  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.647   1.796  -0.229  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.672   0.615  -0.506  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.056  -0.336  -1.862  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.553  -1.927  -0.333  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.740  -0.849   1.031  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.044   0.965   3.106  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.808   0.860  -0.660  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.627   2.027  -0.217  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.021  -0.907  -2.279  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.669  -0.751  -4.030  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.188  -3.141   0.885  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.304  -3.942   0.440  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.582  -2.644  -1.343  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.329  -2.903   0.176  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.475  -1.484  -1.075  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.211  -0.845   1.605  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.546  -0.850   3.225  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.644  -2.360   2.356  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.603  -0.862   2.782  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2   10    3    1   26                                             
CONECT    3    2    4   27   28                                             
CONECT    4    3    5   29   30                                             
CONECT    5   10   17    6    4                                             
CONECT    6    5    7                                                       
CONECT    7   20    6    8    9                                             
CONECT    8    7   31                                                       
CONECT    9   10    7   32   33                                             
CONECT   10    5   11    9    2                                             
CONECT   11   10   12   13   34                                             
CONECT   12   11   35                                                       
CONECT   13   11   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   17   15   36   37                                             
CONECT   17    5   20   18   16                                             
CONECT   18   17   19   38   39                                             
CONECT   19   18   40                                                       
CONECT   20   17    7   22   21                                             
CONECT   21   20   41   42   43                                             
CONECT   22   20   44                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
    1.7778    2.0082   -2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.1090   -1.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7786    0.1244   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -0.9544    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254   -0.6826    0.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6849    0.2488    1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    0.4311    1.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1041    1.3947    2.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    0.9456   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    0.2068   -0.9766 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0466   -0.7442   -2.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3312   -0.0701   -3.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -2.1821   -2.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -2.5202   -3.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -3.0906   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -3.0405    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -1.7635    0.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7739   -2.1420   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -1.1008   -0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176   -1.0730    1.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4348   -1.2922    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.4542    2.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438    2.5325   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    1.4650   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    2.7670   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    1.7961   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718    0.6154   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -0.3359   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -1.9265   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -0.8485    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.9650    3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    0.8598   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269    2.0272   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   -0.9070   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.7508   -4.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -3.1413    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -3.9416    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -2.6437   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -2.9034    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751   -1.4836   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -0.8450    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458   -0.8495    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -2.3599    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.8617    2.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 10  9  1  1
 11 13  1  0
  5 17  1  0
 13 15  1  0
 17 20  1  0
 13 14  2  0
 20  7  1  0
 20 22  1  1
 10  2  1  0
 17 18  1  6
  2  3  1  0
  5  6  1  0
  7  6  1  0
  3  4  1  0
  7  8  1  1
  5  4  1  6
 20 21  1  0
  7  9  1  0
 18 19  1  0
  2  1  1  0
 17 16  1  0
 15 16  1  0
  9 32  1  0
  9 33  1  0
  2 26  1  1
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 11 34  1  6
 12 35  1  0
 22 44  1  0
 18 38  1  0
 18 39  1  0
  8 31  1  0
 21 41  1  0
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 19 40  1  0
 16 36  1  0
 16 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₇

Average Mass

314.3340 Da

Monoisotopic Mass

314.13655 Da

IUPAC Name

(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.0^{1,10}.0^{6,10}]tetradecan-3-one

Traditional Name

(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.0^{1,10}.0^{6,10}]tetradecan-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]12C([H])([H])OC(=O)[C@]([H])(O[H])[C@@]34C([H])([H])[C@](O[H])(O[C@@]13C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[H])[C@@]2(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H22O7/c1-8-3-4-14-12(6-16)7-21-10(18)9(17)13(8,14)5-15(20,22-14)11(12,2)19/h8-9,16-17,19-20H,3-7H2,1-2H3/t8-,9+,11-,12+,13+,14+,15+/m1/s1

InChI Key

NBNBQHLNNLPHLN-YZLMLSIOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Illicium majus	JEOL database	Wang, Y. -D., et al, J. Nat. Prod. 76, 1976 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Not Available

Direct Parent

Lactones

Alternative Parents

Substituents

Caprolactone
Oxepane
Monosaccharide
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Primary 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	-0.72	ALOGPS
logP	-1.4	ChemAxon
logS	-0.78	ALOGPS
pKa (Strongest Acidic)	10.9	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.17 m³·mol⁻¹	ChemAxon
Polarizability	30.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

30832534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73352408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, Y. -D., et al. (2013). Wang, Y. -D., et al, J. Nat. Prod. 76, 1976 (2013). J. Nat. Prod..

Showing NP-Card for majusanol E (NP0042931)

MOL for NP0042931 (majusanol E)

3D MOL for NP0042931 (majusanol E)

3D SDF for NP0042931 (majusanol E)

3D-SDF for NP0042931 (majusanol E)

PDB for NP0042931 (majusanol E)

3D PDB for NP0042931 (majusanol E)

SMILES for NP0042931 (majusanol E)

INCHI for NP0042931 (majusanol E)

Structure for NP0042931 (majusanol E)

3D Structure for NP0042931 (majusanol E)