NP-MRD: Showing NP-Card for 5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0155982)

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Record Information

Version

2.0

Created at

2022-09-02 13:08:09 UTC

Updated at

2022-09-02 13:08:09 UTC

NP-MRD ID

NP0155982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Description

5-Hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate 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. 5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is found in Aconitum anthora. 5-Hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509232D          

 74 81  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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   -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
    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 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
    2.8579    0.8250    0.0000 O   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
    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 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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  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
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  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    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  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
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  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
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
   -2.8579   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 14 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
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 35 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 50 59  1  0  0  0  0
 59 60  1  0  0  0  0
 48 61  1  0  0  0  0
 31 61  1  0  0  0  0
 61 62  1  0  0  0  0
 28 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 26 67  1  0  0  0  0
 67 68  1  0  0  0  0
  4 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
  2 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END

     RDKit          3D

130137  0  0  0  0  0  0  0  0999 V2000
   13.1125   -4.0718    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1903   -2.7031    0.8534 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3508   -1.8343    1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3419   -1.2925    0.7399 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3468   -2.1799    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0151   -1.8258    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1079   -2.8411   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -2.5307   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261   -3.5845   -0.7204 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -1.2171   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0226   -0.9038   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -1.7718   -1.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472    0.4580   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    0.7422   -1.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    0.6651   -0.1888 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1135    0.4260   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786    0.8072   -0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2171   -0.0906   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    0.2027   -0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -0.6531   -0.7188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3576   -0.0181   -1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    0.8207   -0.7553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5675    2.1579   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925    0.2212    0.5795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9402    0.5583    0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4519    1.3006    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6334    1.7468    2.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077    1.5593    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4171    2.2671    2.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8384    2.5426    3.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7751    2.0934    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1244    2.3295    2.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0668   -2.5498   -0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6373   -3.6032   -1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067   -3.0849   -2.7932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8212   -4.2010   -3.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533   -4.9154   -4.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8412   -1.9241   -3.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0134   -2.1170   -4.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2002   -1.6657   -2.8064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4088   -0.2638   -2.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3869   -2.1078   -1.3753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0584   -1.1823   -0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097   -1.5851    0.3212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5183   -1.4193    1.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162    1.0447    1.2242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9148    0.1206    1.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7681   -0.0668    2.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.7350    0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7990    2.9556    0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    1.4047   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345    2.8151   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232    3.8116    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    5.1582   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    5.5712   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    6.9285   -1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    4.6109   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.2389   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    1.0613   -0.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467   -0.1824   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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> <DATABASE_ID>
NP0155982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC5OC(C)C(OC(=O)C=CC6=CC=C(O)C=C6)C(OC6OC(CO)C(O)C(O)C6O)C5O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H56O26/c1-17-30(54)34(58)37(61)46(66-17)68-23-13-24(52)29-25(14-23)69-42(20-6-10-22(51)11-7-20)43(33(29)57)73-48-39(63)36(60)32(56)27(71-48)16-65-45-40(64)44(74-47-38(62)35(59)31(55)26(15-49)70-47)41(18(2)67-45)72-28(53)12-5-19-3-8-21(50)9-4-19/h3-14,17-18,26-27,30-32,34-41,44-52,54-56,58-64H,15-16H2,1-2H3

> <INCHI_KEY>
COSWDWIZHPOUKY-UHFFFAOYSA-N

> <FORMULA>
C48H56O26

> <MOLECULAR_WEIGHT>
1048.95

> <EXACT_MASS>
1048.305981923

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
101.3483762231605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-0.8268640293333329

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.500388666586804

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.081250105249555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678956693701047

> <JCHEM_POLAR_SURFACE_AREA>
409.6600000000001

> <JCHEM_REFRACTIVITY>
242.72680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -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  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   73                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   69                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16    6                                                       
CONECT   18   14   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   13   26                                                       
CONECT   26   25   27   67                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   63                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   61                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   41                                                       
CONECT   48   35   49   61                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   59                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   50   60                                                  
CONECT   60   59                                                            
CONECT   61   48   31   62                                                  
CONECT   62   61                                                            
CONECT   63   28   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   26   68                                                  
CONECT   68   67                                                            
CONECT   69    4   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71    2   74                                                  
CONECT   74   73                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  162    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₈H₅₆O₂₆

Average Mass

1048.9500 Da

Monoisotopic Mass

1048.30598 Da

IUPAC Name

5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC5OC(C)C(OC(=O)C=CC6=CC=C(O)C=C6)C(OC6OC(CO)C(O)C(O)C6O)C5O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C48H56O26/c1-17-30(54)34(58)37(61)46(66-17)68-23-13-24(52)29-25(14-23)69-42(20-6-10-22(51)11-7-20)43(33(29)57)73-48-39(63)36(60)32(56)27(71-48)16-65-45-40(64)44(74-47-38(62)35(59)31(55)26(15-49)70-47)41(18(2)67-45)72-28(53)12-5-19-3-8-21(50)9-4-19/h3-14,17-18,26-27,30-32,34-41,44-52,54-56,58-64H,15-16H2,1-2H3

InChI Key

COSWDWIZHPOUKY-UHFFFAOYSA-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
Aconitum anthora	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

Oligosaccharide
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Coumaric acid ester
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Chromone
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Heteroaromatic compound
Enoate ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	0.84	ALOGPS
logP	-0.83	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	409.66 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	242.73 m³·mol⁻¹	ChemAxon
Polarizability	101.35 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74333953

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0155982)

MOL for NP0155982 (5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0155982 (5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0155982 (5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0155982 (5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0155982 (5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0155982 (5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0155982 (5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0155982 (5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0155982 (5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0155982 (5-hydroxy-2-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)