NP-MRD: Showing NP-Card for (2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0227804)

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Record Information

Version

2.0

Created at

2022-09-06 07:15:05 UTC

Updated at

2022-09-06 07:15:05 UTC

NP-MRD ID

NP0227804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)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. (2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Betonica macrantha. Based on a literature review very few articles have been published on (2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209152D          

 53 57  0  0  1  0            999 V2000
    9.1814    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7525    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3235    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.1152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7525    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7525    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7538    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   -0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3235   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9910   -1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360   -2.6919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2210   -3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854   -4.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -2.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4261   -3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.9072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8715   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -0.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7525   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1814   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  1  0  0  0
 39 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  6  0  0  0
M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    1.4076    1.2127   -3.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    0.8151   -2.9618 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6384   -1.2517   -0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7045   -1.9284    1.8646 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0725   -0.7960    2.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -2.4881    2.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2798   -2.3835    3.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -1.6274    4.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -2.1582    3.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1532   -1.2043    4.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -1.3684    5.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320   -0.4867    6.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597    0.6154    5.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    1.4782    5.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8945    1.8578    3.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -0.1190    3.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -3.8043    2.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -4.0961    0.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5885   -5.2928    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -6.3832    1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -3.0597   -0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1136   -2.8749   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7621    2.2788    2.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8524    3.1776    4.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6985    4.2141    3.0177 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8328    3.5218    2.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    1.3619   -1.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9969   -3.4293   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5800    2.1349    0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    2.6973   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344    2.6787   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
  4 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 25  6  1  0
 38 31  1  0
 48 41  1  0
 20 13  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  4 58  1  6
  6 59  1  1
  7 60  1  6
  8 61  1  0
  9 62  1  6
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
 15 68  1  0
 17 69  1  0
 19 70  1  0
 20 71  1  0
 22 72  1  6
 23 73  1  0
 23 74  1  0
 24 75  1  0
 25 76  1  6
 29 77  1  0
 30 78  1  0
 32 79  1  0
 33 80  1  0
 35 81  1  0
 37 82  1  0
 38 83  1  0
 39 84  1  1
 41 85  1  1
 43 86  1  1
 44 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  6
 47 91  1  0
 48 92  1  6
 49 93  1  0
 50 94  1  6
 51 95  1  0
 52 96  1  1
 53 97  1  0
M  END


  Mrv1652309062209152D          

 53 57  0  0  1  0            999 V2000
    9.1814    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.6402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7525    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3235    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.8777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6091    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8946    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.1152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8946    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.1152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7525    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7525    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8959    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7538    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3248   -0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3235   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9910   -1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360   -2.6919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2210   -3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854   -4.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -2.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4261   -3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -1.9072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8715   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -0.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7525   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1814   -0.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  1  0  0  0
 39 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0227804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@H](CO)[C@H]2OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-33-27(45)25(43)21(12-35)49-33)34(48-14)52-30-28(46)32(47-9-8-16-3-6-18(38)20(40)11-16)50-22(13-36)29(30)51-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-/m0/s1

> <INCHI_KEY>
SIIVMQPUWSNJHJ-KCPCBNGBSA-N

> <FORMULA>
C34H44O19

> <MOLECULAR_WEIGHT>
756.707

> <EXACT_MASS>
756.247679197

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.54810016532755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.32107534333333354

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643090656998227

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010175389273172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6792673802270084

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
174.8539

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

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

> <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      17.139   1.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.805   1.195   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.471   1.965   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.138   1.195   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.804   1.965   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.804   3.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.470   4.275   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.137   3.505   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.470   5.815   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.137   6.585   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.137   8.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.803   8.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.803  10.435   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.469  11.205   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.469  12.745   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.803  13.515   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.803  15.055   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.137  12.745   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.470  13.515   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.137  11.205   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.804   6.585   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.138   5.815   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.471   6.585   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.471   8.125   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.138   4.275   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.471   3.505   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.805   4.275   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.805   5.815   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.139   3.505   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.472   4.275   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.806   3.505   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.140   4.275   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.473   3.505   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.473   1.965   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      23.807   1.195   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      21.140   1.195   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      21.140  -0.345   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.806   1.965   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.138  -0.345   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.804  -1.115   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.804  -2.655   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.050  -3.560   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.574  -5.025   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.479  -6.271   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.853  -7.678   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.034  -5.025   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.129  -6.271   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.558  -3.560   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.093  -3.084   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.471  -1.115   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.471  -2.655   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.805  -0.345   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      17.139  -1.115   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21    9   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22    6   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31                                                       
CONECT   39    4   40   50                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   41   49                                                  
CONECT   49   48                                                            
CONECT   50   39   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₄H₄₄O₁₉

Average Mass

756.7070 Da

Monoisotopic Mass

756.24768 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@H](CO)[C@H]2OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-33-27(45)25(43)21(12-35)49-33)34(48-14)52-30-28(46)32(47-9-8-16-3-6-18(38)20(40)11-16)50-22(13-36)29(30)51-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-/m0/s1

InChI Key

SIIVMQPUWSNJHJ-KCPCBNGBSA-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
Betonica macrantha	LOTUS Database	35616633

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 or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Oxane
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Acetal
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
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

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

163190448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0227804)

MOL for NP0227804 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0227804 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0227804 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0227804 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0227804 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0227804 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0227804 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0227804 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0227804 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0227804 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r,5r,6s)-3-{[(2s,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)