NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0182984)

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Record Information

Version

2.0

Created at

2022-09-03 21:49:01 UTC

Updated at

2022-09-03 21:49:01 UTC

NP-MRD ID

NP0182984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

2-(3,4-Dihydroxyphenyl)-3-[6-O-[2-O-[(E)-3-methoxy-4-hydroxycinnamoyl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one 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. (2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Eriocaulon buergerianum. Based on a literature review very few articles have been published on 2-(3,4-Dihydroxyphenyl)-3-[6-O-[2-O-[(E)-3-methoxy-4-hydroxycinnamoyl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032223492D          

 59 64  0  0  1  0            999 V2000
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  2  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
    2.8579   -6.6000    0.0000 C   0  0  1  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   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.7145    2.0625    0.0000 O   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
    4.2868   -1.6500    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
    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  2  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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    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  2  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  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  2  0  0  0  0
 25 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 23 54  1  0  0  0  0
 54 55  1  1  0  0  0
  5 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
  3 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   10.9930    0.8293    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7425   -0.3721    1.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0631   -1.5634    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047   -1.5670    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303   -2.7194    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072   -2.7818    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882   -1.7600    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516   -1.8736   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -3.0027   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -0.7963   -0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -0.8218   -0.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8819    0.1226   -1.5213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6371   -0.1619   -2.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    1.5233   -1.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5366    2.3385   -1.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    1.6375    0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3371    3.0923    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    3.9764   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    0.8673    1.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035   -0.2701    0.7912 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0808    0.1568    0.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -0.5389    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    0.0526    0.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4211   -0.5699    0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    0.3358    1.0751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6381   -0.2266    1.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049    0.0004    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0499   -0.8250   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635   -2.0670   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034   -2.6730   -2.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -3.8837   -2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -4.5642   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -5.7987   -1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795   -3.9872   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457   -4.6690    0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -2.7712   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0963   -0.4791   -1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7918    0.6070   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8619    0.9153   -1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6006    2.0647   -1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6818    2.3637   -2.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3140    2.9558   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0801    4.0932   -0.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2268    4.2034    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2275    2.6669    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9679    3.5584    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4977    1.5181   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256    1.1737    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868    1.9080    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.9877    2.2532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5528    1.5674    3.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    2.0321    1.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8160    2.4035    2.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    1.5416    0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7609    2.2458   -0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7877   -3.8885    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1419   -3.8916    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8043   -2.7234    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1661   -2.7313    1.3354 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6347    1.6088    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7354    1.1415    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767    0.7566    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1496   -0.6299    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656   -3.7472   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837   -0.7772    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434   -1.8467   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    0.0129   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    0.6508   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    1.9267   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    2.2864   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    1.4832    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    3.2675    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    3.3467    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449    4.3431    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -1.0715    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -1.6091    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -0.5062    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.1362   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    1.1035    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520   -2.1513   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -4.3433   -3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -6.2515   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -4.2867    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -2.4083    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0836    0.2027   -2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8913    1.7035   -3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0442    4.9599    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0424    4.6431   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5453    3.2468    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3126    3.6005    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    0.1978    2.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032223492D          

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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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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
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 45 47  2  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  2  0  0  0  0
 25 50  1  0  0  0  0
 50 51  1  1  0  0  0
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 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 23 54  1  0  0  0  0
 54 55  1  1  0  0  0
  5 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
  3 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=C(OC)C(O)=C5C4=O)C4=CC=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O21/c1-52-20-9-14(3-6-17(20)41)4-8-24(44)58-36-31(50)26(45)22(12-39)56-38(36)54-13-23-27(46)30(49)32(51)37(57-23)59-35-29(48)25-21(11-19(43)34(53-2)28(25)47)55-33(35)15-5-7-16(40)18(42)10-15/h3-11,22-23,26-27,30-32,36-43,45-47,49-51H,12-13H2,1-2H3/b8-4+/t22-,23-,26-,27-,30+,31+,32-,36-,37+,38-/m1/s1

> <INCHI_KEY>
XEJAITZKDSZMCM-KMRSNLMRSA-N

> <FORMULA>
C38H40O21

> <MOLECULAR_WEIGHT>
832.717

> <EXACT_MASS>
832.206208308

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
80.42583016243839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
0.4993119233333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.214744957441031

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.895962368286477

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937100835

> <JCHEM_POLAR_SURFACE_AREA>
330.51

> <JCHEM_REFRACTIVITY>
196.1638

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   56                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   54                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   50                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   48                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   28   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47   27   49                                                  
CONECT   49   48                                                            
CONECT   50   25   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   23   55                                                  
CONECT   55   54                                                            
CONECT   56    5   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57    3   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-3-[6-O-[2-O-[(e)-3-methoxy-4-hydroxycinnamoyl]-b-D-glucopyranosyl]-b-D-glucopyranosyloxy]-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one	Generator
2-(3,4-Dihydroxyphenyl)-3-[6-O-[2-O-[(e)-3-methoxy-4-hydroxycinnamoyl]-β-D-glucopyranosyl]-β-D-glucopyranosyloxy]-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one	Generator

Chemical Formula

C₃₈H₄₀O₂₁

Average Mass

832.7170 Da

Monoisotopic Mass

832.20621 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=C(OC)C(O)=C5C4=O)C4=CC=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C38H40O21/c1-52-20-9-14(3-6-17(20)41)4-8-24(44)58-36-31(50)26(45)22(12-39)56-38(36)54-13-23-27(46)30(49)32(51)37(57-23)59-35-29(48)25-21(11-19(43)34(53-2)28(25)47)55-33(35)15-5-7-16(40)18(42)10-15/h3-11,22-23,26-27,30-32,36-43,45-47,49-51H,12-13H2,1-2H3/b8-4+/t22-,23-,26-,27-,30+,31+,32-,36-,37+,38-/m1/s1

InChI Key

XEJAITZKDSZMCM-KMRSNLMRSA-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
Eriocaulon buergerianum	LOTUS Database	35616633

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

Flavonoid-3-o-glycoside
6-methoxyflavonoid-skeleton
Flavone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
Chromone
Disaccharide
O-glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Styrene
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty acid ester
Pyranone
Oxane
Benzenoid
Monocyclic benzene moiety
Pyran
Fatty acyl
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	0.5	ChemAxon
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	330.51 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	196.16 m³·mol⁻¹	ChemAxon
Polarizability	80.43 Å³	ChemAxon
Number of Rings	6	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

101844880

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,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0182984)

MOL for NP0182984 ((2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0182984 ((2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0182984 ((2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0182984 ((2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0182984 ((2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0182984 ((2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0182984 ((2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0182984 ((2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0182984 ((2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0182984 ((2r,3r,4s,5s,6r)-2-{[(2r,3s,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)