NP-MRD: Showing NP-Card for (2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate (NP0256221)

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Record Information

Version

2.0

Created at

2022-09-07 20:58:03 UTC

Updated at

2022-09-07 20:58:03 UTC

NP-MRD ID

NP0256221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate

Description

(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222582D          

 56 61  0  0  1  0            999 V2000
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   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
    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  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
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    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 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
   -2.1434    1.2375    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
    0.0000    0.8250    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  0  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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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
    2.8579   -1.6500    0.0000 C   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
    2.1434   -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  0  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
   -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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  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
    3.5724   -5.3625    0.0000 C   0  0  2  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   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  2  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  6  0  0  0
  9 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
    6.2101   -4.7168   -2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -3.2843   -1.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -2.4308   -2.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -2.9101   -0.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -1.5509   -0.7908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9714   -1.3931   -1.3152 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8764   -1.6587   -2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -0.0917   -0.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   -0.1487    0.3288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8179   -0.6441    0.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    0.2969    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035   -0.3574    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4293    0.5718    0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    0.7451   -0.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5372    1.4428    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    1.3119    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6444    0.2616    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889   -0.8056    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -0.8071    2.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326   -1.9229    2.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572   -3.1023    2.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709   -4.2100    3.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5672   -3.1184    2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9150   -2.0034    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109    0.2177    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4074    1.1202   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7394    1.0084   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2605    1.9658   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5987    1.8421   -2.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5153    3.0427   -2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2096    3.1674   -1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3968    4.2200   -2.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3642    2.3022   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    3.2953   -1.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    1.3589   -1.3907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9044    1.5326   -2.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    0.3863   -1.9532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7795    1.1374   -2.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713   -0.7436   -1.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4339   -1.3980   -1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -0.9638    1.2206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1169   -0.3304    2.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -1.1380    0.6727 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2142   -0.0709    0.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.2095    1.6593 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4605    0.5556    2.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    1.8519    2.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7284    2.6939    3.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    2.4810    2.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8949    2.2704    1.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2993    3.6050    1.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1595    1.7024   -0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0236   -0.9423   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660   -2.0721   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.3997   -3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -2.7537   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -1.0924   -3.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    0.8987    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    1.1283   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    0.6445    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -1.2155    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -0.2684   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    0.0625    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8550   -1.9160    3.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659   -4.2615    4.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1406   -4.0332    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8046   -2.0530    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3192    0.1468   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7979    1.3224   -3.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9702    3.7669   -3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0705    3.7488    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    2.3544    4.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    3.1086    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7418    3.7355    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597    1.5043    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958    0.9478   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261   -0.4883   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5666   -0.8789    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55 97  1  6
 56 98  1  0
  5 60  1  6
  1 57  1  0
  1 58  1  0
  1 59  1  0
M  END


  Mrv1652309072222582D          

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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  0  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
   -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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -5.3625    0.0000 C   0  0  2  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   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  2  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  6  0  0  0
  9 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0256221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O21/c1-11-29(51-12(2)37)32(56-34-26(46)24(44)21(41)18(9-36)53-34)28(48)33(50-11)49-10-19-22(42)25(45)27(47)35(54-19)55-31-23(43)20-16(40)7-15(39)8-17(20)52-30(31)13-3-5-14(38)6-4-13/h3-8,11,18-19,21-22,24-29,32-36,38-42,44-48H,9-10H2,1-2H3/t11-,18+,19+,21+,22-,24-,25-,26+,27+,28+,29-,32-,33+,34-,35-/m0/s1

> <INCHI_KEY>
YUPYCKHOCPEDLM-RMDGZVLDSA-N

> <FORMULA>
C35H42O21

> <MOLECULAR_WEIGHT>
798.7

> <EXACT_MASS>
798.221858372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
76.58426233141645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate

> <JCHEM_LOGP>
-1.894905888666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8696770945366

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3723475269778405

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621637109595

> <JCHEM_POLAR_SURFACE_AREA>
330.51

> <JCHEM_REFRACTIVITY>
179.72900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   42                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   34                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   17   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   16   35                                                  
CONECT   35   34                                                            
CONECT   36   14   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   12   41                                                  
CONECT   41   40                                                            
CONECT   42    9   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    5   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   46   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetic acid	Generator

Chemical Formula

C₃₅H₄₂O₂₁

Average Mass

798.7000 Da

Monoisotopic Mass

798.22186 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C35H42O21/c1-11-29(51-12(2)37)32(56-34-26(46)24(44)21(41)18(9-36)53-34)28(48)33(50-11)49-10-19-22(42)25(45)27(47)35(54-19)55-31-23(43)20-16(40)7-15(39)8-17(20)52-30(31)13-3-5-14(38)6-4-13/h3-8,11,18-19,21-22,24-29,32-36,38-42,44-48H,9-10H2,1-2H3/t11-,18+,19+,21+,22-,24-,25-,26+,27+,28+,29-,32-,33+,34-,35-/m0/s1

InChI Key

YUPYCKHOCPEDLM-RMDGZVLDSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
Alcohol
Organic oxide
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

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

162973630

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate (NP0256221)

MOL for NP0256221 ((2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate)

3D MOL for NP0256221 ((2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate)

3D SDF for NP0256221 ((2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate)

3D-SDF for NP0256221 ((2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate)

PDB for NP0256221 ((2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate)

3D PDB for NP0256221 ((2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate)

SMILES for NP0256221 ((2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate)

INCHI for NP0256221 ((2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate)

Structure for NP0256221 ((2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate)

3D Structure for NP0256221 ((2s,3s,4s,5r,6r)-6-{[(2r,3r,4s,5r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate)