NP-MRD: Showing NP-Card for [(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate (NP0283681)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 11:02:31 UTC

Updated at

2022-09-09 11:02:32 UTC

NP-MRD ID

NP0283681

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate

Description

[(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-phenylprop-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. [(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate is found in Viscum articulatum. Based on a literature review very few articles have been published on [(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213022D          

 50 55  0  0  1  0            999 V2000
   -6.7266    3.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779    5.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642    5.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    6.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367    7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830    7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    6.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    3.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    2.2295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2106    3.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  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
   -0.7145   -0.4125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    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  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  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
   -3.5724   -0.4125    0.0000 C   0  0  2  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
   -3.6586    2.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0455    2.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  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  2  0  0  0  0
 31 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  2  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  6  0  0  0
 17 49  1  0  0  0  0
 13 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
    6.5914   -0.8362   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7922    0.0270   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297   -0.3113    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720    0.5529    1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753    0.2733    2.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790    1.2263    3.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9252    1.0286    5.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6140   -0.1579    5.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423   -1.1234    4.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5802   -0.8998    3.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    1.2452   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    1.6283   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203    0.8518   -1.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1192   -0.5060   -1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    1.1584   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    1.5479   -0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    0.9984   -1.7236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6992    1.5873   -2.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944    0.7434   -2.8263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6476    1.0262   -2.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2151   -0.0102   -1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8850    0.0591   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    1.2272    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    1.2034    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    2.3805    2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772    0.0303    2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149   -1.1341    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -1.1173    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -2.3142    2.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741   -2.2930    2.9611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7597   -1.8962    2.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0229   -2.5121    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1132   -2.1761    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9749   -1.2066    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0848   -0.8359   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7515   -0.5829    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6565   -0.9330    2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -1.2878    4.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    0.0137    3.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    1.1183    3.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    1.4879   -3.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    0.5517   -4.1765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0016   -0.3456   -3.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -1.2357   -4.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -0.2511   -4.5944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6485   -0.5456   -5.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    0.7179   -4.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6559    0.2260   -4.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.3395   -2.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3266    0.5798   -3.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014   -1.2659    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4480    1.5150    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5442    2.1574    3.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0401    1.8130    5.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714   -0.3032    5.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606   -2.0587    4.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715   -1.6781    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355    1.4478   -2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    2.7060   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.9930   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    1.9913    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    0.2701    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -0.0816   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106   -0.2932   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    1.9171   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    2.1610   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    3.2925    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -2.0350   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799   -3.3290    3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3283   -3.2803    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2651   -2.6754   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7226   -0.1302    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4161    0.1726    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5160   -0.4241    3.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1518   -1.2210    4.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756   -1.6057    4.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    1.1080   -5.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706   -0.9183   -2.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290    0.2889   -3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -0.7276   -5.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -1.1498   -3.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -0.7648   -6.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    1.6898   -4.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -0.5919   -4.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    2.4099   -2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    0.2682   -3.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 43  1  0
 43 42  1  0
 42 41  1  0
 41 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 39  1  0
 39 40  2  0
 39 38  1  0
 38 30  1  0
 30 29  1  0
 29 27  1  0
 27 28  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  2  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 13 14  1  6
 13 12  1  0
 12 11  1  0
 11  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 13 49  1  0
 49 50  1  0
 19 47  1  0
 47 48  1  0
 47 45  1  0
 45 46  1  0
 45 42  1  0
 28 22  1  0
 37 31  1  0
 49 17  1  0
 27 26  1  0
 10  5  1  0
 44 80  1  0
 43 78  1  0
 43 79  1  0
 42 77  1  6
 20 65  1  1
 23 66  1  0
 25 67  1  0
 38 75  1  0
 38 76  1  0
 30 69  1  1
 28 68  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 19 64  1  1
 17 63  1  1
 15 61  1  0
 15 62  1  0
 14 60  1  0
 12 58  1  0
 12 59  1  0
  3 51  1  0
  4 52  1  0
  6 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 10 57  1  0
 49 85  1  6
 50 86  1  0
 47 83  1  6
 48 84  1  0
 45 81  1  1
 46 82  1  0
M  END


  Mrv1652309092213022D          

 50 55  0  0  1  0            999 V2000
   -6.7266    3.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    4.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779    5.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642    5.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    6.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7367    7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830    7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    6.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    3.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192    2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    2.2295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2106    3.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  2  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
   -0.7145   -0.4125    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    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  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  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
   -3.5724   -0.4125    0.0000 C   0  0  2  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
   -3.6586    2.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0455    2.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  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  2  0  0  0  0
 31 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  2  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  6  0  0  0
 17 49  1  0  0  0  0
 13 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0283681

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(COC(=O)\C=C\C3=CC=CC=C3)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H36O15/c36-15-26-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-27(40)11-6-18-4-2-1-3-5-18)33(49-26)47-21-12-22(38)28-23(39)14-24(48-25(28)13-21)19-7-9-20(37)10-8-19/h1-13,24,26,29-34,36-38,41-44H,14-17H2/b11-6+/t24-,26+,29+,30-,31+,32-,33+,34-,35+/m0/s1

> <INCHI_KEY>
GLMRNUWOZODTRQ-LGIKGCTMSA-N

> <FORMULA>
C35H36O15

> <MOLECULAR_WEIGHT>
696.658

> <EXACT_MASS>
696.205420459

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
69.45336742035886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
2.324431614999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.529133132636181

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.579208360576494

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693394434

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
169.67210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0     -12.556   6.041   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -11.310   6.946   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.471   8.478   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.225   9.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.386  10.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.793  11.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.954  13.072   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.708  13.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.302  13.351   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.141  11.820   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.904   6.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.743   4.788   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.336   4.162   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.860   5.626   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.106   2.828   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.075   1.684   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.829   3.842   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.685   4.872   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   49                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   49                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   22                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   30   39                                                       
CONECT   39   38   26   40                                                  
CONECT   40   39                                                            
CONECT   41   20   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   19   48                                                  
CONECT   48   47                                                            
CONECT   49   17   13   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
[(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₅H₃₆O₁₅

Average Mass

696.6580 Da

Monoisotopic Mass

696.20542 Da

IUPAC Name

Traditional Name

[(3S,4R,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(COC(=O)\C=C\C3=CC=CC=C3)[C@H]2O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C35H36O15/c36-15-26-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-27(40)11-6-18-4-2-1-3-5-18)33(49-26)47-21-12-22(38)28-23(39)14-24(48-25(28)13-21)19-7-9-20(37)10-8-19/h1-13,24,26,29-34,36-38,41-44H,14-17H2/b11-6+/t24-,26+,29+,30-,31+,32-,33+,34-,35+/m0/s1

InChI Key

GLMRNUWOZODTRQ-LGIKGCTMSA-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
Viscum articulatum	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
Disaccharide
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Oxane
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Oxolane
Secondary alcohol
Ketone
Carboxylic acid ester
Ether
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Aldehyde
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	2.32	ChemAxon
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.67 m³·mol⁻¹	ChemAxon
Polarizability	69.45 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

46240246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate (NP0283681)

MOL for NP0283681 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0283681 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0283681 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0283681 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate)

PDB for NP0283681 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0283681 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate)

SMILES for NP0283681 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate)

INCHI for NP0283681 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate)

Structure for NP0283681 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0283681 ([(3s,4r,5s)-5-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-2-{[(2s)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2e)-3-phenylprop-2-enoate)