NP-MRD: Showing NP-Card for Jionoside B1 (NP0051566)

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Record Information

Version

2.0

Created at

2022-04-27 22:52:59 UTC

Updated at

2022-04-27 22:52:59 UTC

NP-MRD ID

NP0051566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jionoside B1

Description

(2S,3R,4S,5S,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 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. Jionoside B1 is found in Lamium purpureum and Rehmannia glutinosa . Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200532D          

 57 61  0  0  1  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   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  1  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  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
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 11 18  1  1  0  0  0
 10 19  1  6  0  0  0
  4 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
  3 32  1  6  0  0  0
  2 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  1  0  0  0
 35 43  1  6  0  0  0
  1 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 52 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
   -1.8576   -5.9396    5.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -4.9100    4.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -3.5750    4.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -3.1116    5.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.7651    6.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742   -0.8570    5.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    0.5828    5.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    1.3392    5.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    1.2735    4.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    2.0193    4.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3950    3.0131    3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462    2.5305    2.0845 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2602    3.4992    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    3.1897   -0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    4.1887   -1.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0116    4.8419   -1.5015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    5.9931   -2.2485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0626    6.7164   -2.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    7.0182   -1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458    5.5115   -3.6017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2624    4.6963   -4.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239    4.7187   -3.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2542    4.0726   -4.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    3.6937   -2.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2205    3.3649   -1.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0625    1.1172    1.7983 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2887    0.9494    0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    0.2592   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -0.2031    0.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    0.0734   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.5673   -2.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928   -0.7863   -4.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -1.4659   -4.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -1.7045   -6.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -1.2625   -6.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -1.4892   -8.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -0.5869   -6.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -0.1360   -6.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    0.5608   -6.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -0.3497   -4.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.3567    2.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0692   -0.2010    1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -1.5817    1.8642 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3671   -2.0008    2.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -3.3150    2.7304 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4874   -3.6004    3.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -4.2066    1.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8480   -5.2095    1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -3.4059    0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8945   -3.8185    6.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4067    2.3920    5.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    0.8774    6.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    2.4992    5.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    2.7592    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    3.4536    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    4.5531    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    4.9191   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386    6.6225   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    7.6711   -2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    6.0068   -2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    7.3182   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    6.3847   -4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    5.2287   -4.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6255    2.6360   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.5770    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    0.4781   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.9617   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -1.8401   -4.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -2.2357   -6.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -1.1568   -8.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    1.5632   -5.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -0.0975   -5.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    0.6493   -6.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.1815   -4.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -0.4768    3.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.8706    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4058   -3.5643    3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -4.5972    4.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -3.7973    3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -2.8200    4.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4929   -5.2186    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282200532D          

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  3 32  1  6  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
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 36 42  1  1  0  0  0
 35 43  1  6  0  0  0
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 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
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 49 54  1  0  0  0  0
 52 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CCO[C@@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24-,26-,27-,28-,29-,30+,31+,32-,33+,34-,35+,36+,37-/m0/s1

> <INCHI_KEY>
FXFHFOSEURHWMO-AHPQARMRSA-N

> <FORMULA>
C37H50O20

> <MOLECULAR_WEIGHT>
814.787

> <EXACT_MASS>
814.28954401

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
81.036936638801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.6596221733333343

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.23171166648637

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.625422167399137

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377317751283

> <JCHEM_POLAR_SURFACE_AREA>
302.44

> <JCHEM_REFRACTIVITY>
189.781

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   11                                                            
CONECT   19   10                                                            
CONECT   20    4   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30                                                            
CONECT   32    3                                                            
CONECT   33    2   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   35                                                            
CONECT   44    1   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   52                                                            
CONECT   56   51   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₇H₅₀O₂₀

Average Mass

814.7870 Da

Monoisotopic Mass

814.28954 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CCO[C@@H]2O[C@@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)C=C1O

InChI Identifier

InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24-,26-,27-,28-,29-,30+,31+,32-,33+,34-,35+,36+,37-/m0/s1

InChI Key

FXFHFOSEURHWMO-AHPQARMRSA-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
Lamium purpureum	LOTUS Database	35616633
Rehmannia glutinosa	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
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tyrosol derivative
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.08	ALOGPS
logP	-0.66	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	302.44 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	189.78 m³·mol⁻¹	ChemAxon
Polarizability	81.04 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

158169000

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Jionoside B1 (NP0051566)

MOL for NP0051566 (Jionoside B1)

3D MOL for NP0051566 (Jionoside B1)

3D SDF for NP0051566 (Jionoside B1)

3D-SDF for NP0051566 (Jionoside B1)

PDB for NP0051566 (Jionoside B1)

3D PDB for NP0051566 (Jionoside B1)

SMILES for NP0051566 (Jionoside B1)

INCHI for NP0051566 (Jionoside B1)

Structure for NP0051566 (Jionoside B1)

3D Structure for NP0051566 (Jionoside B1)