NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0224619)

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Record Information

Version

2.0

Created at

2022-09-06 03:05:51 UTC

Updated at

2022-09-06 03:05:51 UTC

NP-MRD ID

NP0224619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Triphyllin b belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, triphyllin b is considered to be a flavonoid. (2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Pronephrium triphyllum. Based on a literature review very few articles have been published on Triphyllin b.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205052D          

 45 49  0  0  1  0            999 V2000
    0.0000    0.8250    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  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
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  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
   -0.7145   -3.7125    0.0000 C   0  0  1  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   -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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
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 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    1.6690    2.7499   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807    1.5558   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.3774   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    0.3325   -1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    0.0540   -0.3607 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6088    1.1597   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    0.7478    0.5226 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4589    1.9185    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891    2.5915   -0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996   -0.1869   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8802   -1.3277    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -0.6193   -1.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4589   -0.7627   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2555   -3.0984   -1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -0.7444   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3266   -2.8523   -0.2433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7331   -2.5675   -0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -3.6672   -0.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6017   -3.6662    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3839   -4.8125    0.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -4.9918   -0.3445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6572   -5.3853   -1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -5.1555    0.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7352   -5.9744    1.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -3.8058    0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7899   -3.8237    1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    0.4880    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    1.6223    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    2.8523    0.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    3.0875    0.9655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6204    4.4774    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    5.5016    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    6.8022    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    7.0619   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9486    6.0486   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    4.7685   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    2.0760    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108    0.6888    0.7294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6067    0.7807    2.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5302   -0.1825    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2204    1.5881    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663    2.5900    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442    3.5123    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    0.2740   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804   -1.4006    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633   -1.5062   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    0.9453   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -1.3928   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -2.9455   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -1.7686   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -2.2840   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -3.9367   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -3.4572   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -3.5086   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2283   -2.7696    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4910   -4.9846   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2767   -6.2933   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -5.6097   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084   -6.5281    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -3.4910    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -3.2516    2.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8591    5.2700    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    7.5822    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    8.5934   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    6.3187   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    3.9708   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    2.1512    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    2.1900   -0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -0.0421    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    1.1860    2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
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 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
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 17 18  1  0
 16 19  2  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
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 28 30  1  0
 30 31  1  0
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 32 33  2  0
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 33  2  1  0
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 14  5  1  0
 30 21  1  0
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  1 46  1  0
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  5 49  1  1
  7 50  1  1
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 35 74  1  1
 43 80  1  0
 43 81  1  0
 44 82  1  1
 45 83  1  0
 37 75  1  0
 38 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
M  END


  Mrv1652309062205052D          

 45 49  0  0  1  0            999 V2000
    0.0000    0.8250    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  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
   -2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  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
   -0.7145   -3.7125    0.0000 C   0  0  1  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   -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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0224619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C1O[C@H](C[C@@H]2O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O16/c1-10-25(44-28-23(39)21(37)19(35)16(8-31)42-28)13(7-30)27(45-29-24(40)22(38)20(36)17(9-32)43-29)18-14(34)6-15(41-26(10)18)11-2-4-12(33)5-3-11/h2-5,14-17,19-24,28-40H,6-9H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23+,24+,28-,29-/m0/s1

> <INCHI_KEY>
WZGAICRUQPMGRL-UVFNWLARSA-N

> <FORMULA>
C29H38O16

> <MOLECULAR_WEIGHT>
642.607

> <EXACT_MASS>
642.215985144

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.32534917239988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,4S)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.920093693666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.897488193737557

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.470319414093252

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2884994385635835

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
148.27509999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,4S)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    3   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   33   44                                                  
CONECT   33   32    2   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36                                                       
CONECT   43   35   44                                                       
CONECT   44   43   32   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₁₆

Average Mass

642.6070 Da

Monoisotopic Mass

642.21599 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2R,4S)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(CO)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C1O[C@H](C[C@@H]2O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C29H38O16/c1-10-25(44-28-23(39)21(37)19(35)16(8-31)42-28)13(7-30)27(45-29-24(40)22(38)20(36)17(9-32)43-29)18-14(34)6-15(41-26(10)18)11-2-4-12(33)5-3-11/h2-5,14-17,19-24,28-40H,6-9H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23+,24+,28-,29-/m0/s1

InChI Key

WZGAICRUQPMGRL-UVFNWLARSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pronephrium triphyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
4-hydroxyflavonoid
Flavan-4-ol
Hydroxyflavonoid
Flavan
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Chromane
1-benzopyran
Benzopyran
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Fatty acyl
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Acetal
Polyol
Aromatic alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-2.9	ChemAxon
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.28 m³·mol⁻¹	ChemAxon
Polarizability	63.33 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

C00008981

Chemspider ID

10270536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21636258

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0224619)

MOL for NP0224619 ((2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0224619 ((2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0224619 ((2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0224619 ((2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0224619 ((2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0224619 ((2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0224619 ((2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0224619 ((2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0224619 ((2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0224619 ((2s,3r,4s,5s,6r)-2-{[(2r,4s)-4-hydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)