NP-MRD: Showing NP-Card for (-)-Pescaproside A (NP0078658)

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Record Information

Version

2.0

Created at

2022-04-28 23:41:17 UTC

Updated at

2022-04-28 23:41:17 UTC

NP-MRD ID

NP0078658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Pescaproside A

Description

Methyl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6S)-3-(dodecanoyloxy)-6-methyl-4,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (-)-Pescaproside A is found in Ipomoea pes-caprae . Based on a literature review very few articles have been published on methyl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6S)-3-(dodecanoyloxy)-6-methyl-4,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201412D          

 83 87  0  0  1  0            999 V2000
   19.1248    3.1260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3240    3.3241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7519    2.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9808    1.9370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7816    1.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3536    2.3333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1545    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4087    1.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6375    0.5499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0655   -0.0446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2943   -0.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0952   -1.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6672   -0.4409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4384    0.3517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0104    0.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4680   -0.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3240   -1.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7519   -2.4225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9511   -2.2243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3791   -2.8188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6079   -3.6114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4087   -3.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9808   -3.2151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7816   -3.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0104   -4.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4384   -4.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6375   -4.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655   -5.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2647   -4.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6926   -5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8918   -5.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3197   -5.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5189   -5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9469   -6.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9172   -5.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -6.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7731   -6.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8113   -4.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0401   -5.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8409   -5.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0697   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8706   -6.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0358   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5782   -2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7223   -1.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2647    0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9511    2.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3791    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6079    1.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5782    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0062    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2053    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6333    1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2604    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8875    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5146    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0952    4.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2943    4.3149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7223    3.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9214    3.9186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6926    4.7112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2647    5.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0655    5.1075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6375    5.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0358    6.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8918    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3494    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6969    3.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0697    4.1167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.0994    3.1260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   20.7265    2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4426    4.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8409    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
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 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 10 47  1  1  0  0  0
  3 48  1  6  0  0  0
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M  END

     RDKit          3D

189193  0  0  0  0  0  0  0  0999 V2000
   -1.1547   -7.6798    3.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567   -7.7667    2.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8705   -6.6753    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -5.5024    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -4.2296    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -3.0440    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -1.8044    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.6101    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356   -0.3763    1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    0.8612    1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    2.0301    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    2.9061    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    2.1723    1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    3.1901    1.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3668    2.3100    3.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7330    0.8713    3.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    2.6229    3.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9769    1.9328    5.4863 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1882    1.2320    6.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.1349    6.9388 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201412D          

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   16.2647   -4.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6926   -5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8918   -5.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3197   -5.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5189   -5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9469   -6.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9172   -5.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5740   -6.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7731   -6.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8113   -4.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0401   -5.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8409   -5.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0697   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8706   -6.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0358   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5782   -2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7223   -1.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2647    0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9511    2.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3791    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6079    1.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5782    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0062    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2053    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6333    1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8324    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2604    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4596    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8875    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5146    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0952    4.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2943    4.3149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7223    3.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9214    3.9186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6926    4.7112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2647    5.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0655    5.1075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6375    5.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0358    6.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8918    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3494    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6969    3.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4977    3.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0697    4.1167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8706    3.9186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0994    3.1260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5274    2.5315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7265    2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7562    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9003    2.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4426    4.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8409    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 44  1  6  0  0  0
 20 45  1  6  0  0  0
 19 46  1  6  0  0  0
 10 47  1  1  0  0  0
  3 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
  2 62  1  6  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
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 63 68  1  0  0  0  0
 68 69  1  1  0  0  0
 67 70  1  1  0  0  0
 66 71  1  6  0  0  0
 65 72  1  1  0  0  0
  1 73  1  1  0  0  0
 74 73  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 74 79  1  0  0  0  0
 78 80  1  6  0  0  0
 77 81  1  1  0  0  0
 76 82  1  6  0  0  0
 75 83  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0078658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(=O)OC)[C@H](O)[C@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H106O24/c1-9-11-13-14-15-16-19-23-27-31-39(61)79-54-53(83-56-48(70)44(66)41(63)33(4)74-56)51(81-55-47(69)43(65)40(62)32(3)73-55)36(7)77-59(54)80-50-35(6)76-57(49(71)46(50)68)82-52-45(67)42(64)34(5)75-58(52)78-37(28-24-12-10-2)29-25-21-18-17-20-22-26-30-38(60)72-8/h32-37,40-59,62-71H,9-31H2,1-8H3/t32-,33-,34+,35-,36-,37-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-/m0/s1

> <INCHI_KEY>
MHVINGJQHVKKSE-WXEXJSOKSA-N

> <FORMULA>
C59H106O24

> <MOLECULAR_WEIGHT>
1199.473

> <EXACT_MASS>
1198.707404293

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
189

> <JCHEM_AVERAGE_POLARIZABILITY>
133.21634494129583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6S)-3-(dodecanoyloxy)-6-methyl-4,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
6.538909153999999

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19088251594286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755504809269553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479403260118

> <JCHEM_POLAR_SURFACE_AREA>
347.20000000000005

> <JCHEM_REFRACTIVITY>
293.05760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6S)-3-(dodecanoyloxy)-6-methyl-4,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      35.700   5.835   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.205   6.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.137   5.095   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.564   3.616   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      35.059   3.246   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      36.127   4.356   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.622   3.986   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      32.496   2.506   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      32.923   1.026   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.856  -0.083   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      32.283  -1.563   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      33.778  -1.933   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.845  -0.823   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.418   0.657   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      35.486   1.766   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      36.340  -1.193   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      34.205  -3.412   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      33.137  -4.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.642  -4.152   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.574  -5.262   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.001  -6.741   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      32.496  -7.111   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      33.564  -6.002   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      35.059  -6.371   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      35.486  -7.851   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.418  -8.961   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.923  -8.591   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.856  -9.701   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.361  -9.331   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.293 -10.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.798 -10.070   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.730 -11.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.235 -10.810   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.167 -11.920   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.245 -10.070   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      21.605 -12.660   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      20.110 -12.290   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.981  -8.221   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.408  -9.701   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      38.903 -10.070   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.330 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.825 -11.920   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.934  -7.851   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.079  -4.892   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      31.215  -2.672   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      30.361   0.287   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      31.642   5.465   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      30.574   4.356   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      31.001   2.876   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      29.079   4.725   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.012   3.616   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.517   3.986   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.449   2.876   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.954   3.246   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.886   2.136   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.391   2.506   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.323   1.396   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.828   1.766   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.761   0.657   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.266   1.026   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      33.778   7.685   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      32.283   8.054   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      31.215   6.945   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      29.720   7.315   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      29.293   8.794   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      30.361   9.904   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      31.856   9.534   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      32.923  10.644   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      29.934  11.384   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      27.798   9.164   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      28.652   6.205   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      36.767   6.945   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      38.262   6.575   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      39.330   7.685   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      40.825   7.315   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      41.252   5.835   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      40.184   4.725   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      38.690   5.095   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      40.612   3.246   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      42.747   5.465   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      41.893   8.424   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      38.903   9.164   0.000  0.00  0.00           O+0
CONECT    1    2    6   73                                                  
CONECT    2    1    3   62                                                  
CONECT    3    2    4   48                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   46                                                  
CONECT   20   19   21   45                                                  
CONECT   21   20   22   44                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   25   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   21                                                            
CONECT   45   20                                                            
CONECT   46   19                                                            
CONECT   47   10                                                            
CONECT   48    3   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62    2   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   66                                                            
CONECT   72   65                                                            
CONECT   73    1   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76   83                                                  
CONECT   76   75   77   82                                                  
CONECT   77   76   78   81                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78   74                                                       
CONECT   80   78                                                            
CONECT   81   77                                                            
CONECT   82   76                                                            
CONECT   83   75                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

View in JSmol

Synonyms

Value	Source
Methyl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6S)-3-(dodecanoyloxy)-6-methyl-4,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoic acid	Generator

Chemical Formula

C₅₉H₁₀₆O₂₄

Average Mass

1199.4730 Da

Monoisotopic Mass

1198.70740 Da

IUPAC Name

methyl (11S)-11-{[(2R,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6S)-3-(dodecanoyloxy)-6-methyl-4,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(=O)OC)[C@H](O)[C@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C59H106O24/c1-9-11-13-14-15-16-19-23-27-31-39(61)79-54-53(83-56-48(70)44(66)41(63)33(4)74-56)51(81-55-47(69)43(65)40(62)32(3)73-55)36(7)77-59(54)80-50-35(6)76-57(49(71)46(50)68)82-52-45(67)42(64)34(5)75-58(52)78-37(28-24-12-10-2)29-25-21-18-17-20-22-26-30-38(60)72-8/h32-37,40-59,62-71H,9-31H2,1-8H3/t32-,33-,34+,35-,36-,37-,40-,41-,42-,43+,44+,45-,46+,47+,48+,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-/m0/s1

InChI Key

MHVINGJQHVKKSE-WXEXJSOKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea pes-caprae	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Methyl ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.45	ALOGPS
logP	6.54	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	347.2 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	293.06 m³·mol⁻¹	ChemAxon
Polarizability	133.22 Å³	ChemAxon
Number of Rings	5	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

162931832

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Pescaproside A (NP0078658)

MOL for NP0078658 ((-)-Pescaproside A)

3D MOL for NP0078658 ((-)-Pescaproside A)

3D SDF for NP0078658 ((-)-Pescaproside A)

3D-SDF for NP0078658 ((-)-Pescaproside A)

PDB for NP0078658 ((-)-Pescaproside A)

3D PDB for NP0078658 ((-)-Pescaproside A)

SMILES for NP0078658 ((-)-Pescaproside A)

INCHI for NP0078658 ((-)-Pescaproside A)

Structure for NP0078658 ((-)-Pescaproside A)

3D Structure for NP0078658 ((-)-Pescaproside A)