NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0326335)

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Record Information

Version

2.0

Created at

2022-09-12 07:47:48 UTC

Updated at

2022-09-12 07:47:48 UTC

NP-MRD ID

NP0326335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[(2R,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)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. [(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Linum grandiflorum. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209472D          

 56 61  0  0  1  0            999 V2000
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    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
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  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
    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
    5.0013   -3.7125    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 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
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  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
   -2.8579   -2.4750    0.0000 C   0  0  2  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
   -3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    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
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  2  0  0  0  0
 19 38  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  6  0  0  0
 14 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  1  0  0  0
  5 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
   10.1951    4.4587    2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7935    3.2585    2.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2493    2.0217    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963    1.9922    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212    0.7884    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    0.7010    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379    1.7351   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    1.5536   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7947    2.5526   -1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    0.2996   -1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -0.0038   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.5427   -1.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4154    0.2691   -1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -0.3960   -1.3828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6875   -0.6332   -2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.9559   -2.4101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4406   -2.3247   -2.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0849   -1.8500   -1.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -0.9027   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -0.2360   -2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4758    0.7480   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    1.3577   -3.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267    1.0405   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1407    1.9898   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5100    2.6231   -2.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7468    2.2155    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3545    1.5294    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9970    1.7776    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9895    2.6938    2.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6071    2.9300    3.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1964    2.2082    5.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7904    2.4224    6.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1897    1.2800    4.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7742    0.5516    6.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5998    1.0703    3.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3752    0.6283    1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    0.3841    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602   -0.5769    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -3.7219   -2.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -4.3484   -3.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6821   -5.7795   -2.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415   -6.4592   -2.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -3.7767   -3.9970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7838   -4.1412   -5.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -2.2973   -3.8989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5664   -1.8938   -4.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    0.3501   -0.1069 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2907    1.7409   -0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -0.0796    0.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9881   -1.4165    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    0.1093    0.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2908    1.0051    0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515   -0.3614    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2923   -0.3296    2.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725    0.8820    2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0358    0.9279    3.5924 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7646    5.3300    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    4.4770    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2269    4.4876    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    2.9299    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -0.3010    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9991    2.7201    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.4294   -2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498   -1.0976   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    1.6605   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687   -1.4018   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -2.6867   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -2.0182   -3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809   -0.4042   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049    2.0270   -3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5327    2.9652    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3531    3.2875    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3962    3.6578    4.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5282    3.0933    6.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2097    0.7117    6.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8175    0.3410    3.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -1.0893    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -4.4624   -4.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019   -5.6510   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -6.3171   -3.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -6.8617   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1036   -4.2323   -3.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -5.0305   -5.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -1.8307   -4.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.6988   -4.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    0.1377    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951    2.1374    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    0.5742    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -1.7978    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354   -0.8684    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971    1.0694    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410   -1.3336    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122209472D          

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 43 44  1  1  0  0  0
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 16 45  1  0  0  0  0
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 12 51  1  0  0  0  0
 51 52  1  1  0  0  0
  5 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@H]3[C@H](OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C(O)=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H38O19/c1-50-24-8-15(2-5-19(24)40)3-7-28(44)51-14-27-31(46)32(47)34(49)36(55-27)56-35-33(48)30(45)26(13-38)54-37(35)52-17-10-21(42)29-22(43)12-23(53-25(29)11-17)16-4-6-18(39)20(41)9-16/h2-12,26-27,30-42,45-49H,13-14H2,1H3/b7-3+/t26-,27-,30-,31-,32+,33+,34-,35-,36-,37-/m1/s1

> <INCHI_KEY>
FTBVZZZROBQVHK-ULRDTNPTSA-N

> <FORMULA>
C37H38O19

> <MOLECULAR_WEIGHT>
786.692

> <EXACT_MASS>
786.200729004

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
74.77784466446403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.9368742036666653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.692190721633908

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.295620750303554

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490925390867313

> <JCHEM_POLAR_SURFACE_AREA>
301.05

> <JCHEM_REFRACTIVITY>
187.4643

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.337 -13.860   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.668 -10.010   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      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -13.337 -16.940   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   51                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   47                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   37                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   27   37                                                       
CONECT   37   36   23   38                                                  
CONECT   38   37   19                                                       
CONECT   39   17   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   16   46                                                  
CONECT   46   45                                                            
CONECT   47   14   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   12   52                                                  
CONECT   52   51                                                            
CONECT   53    5   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₇H₃₈O₁₉

Average Mass

786.6920 Da

Monoisotopic Mass

786.20073 Da

IUPAC Name

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@H]3[C@H](OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C(O)=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C37H38O19/c1-50-24-8-15(2-5-19(24)40)3-7-28(44)51-14-27-31(46)32(47)34(49)36(55-27)56-35-33(48)30(45)26(13-38)54-37(35)52-17-10-21(42)29-22(43)12-23(53-25(29)11-17)16-4-6-18(39)20(41)9-16/h2-12,26-27,30-42,45-49H,13-14H2,1H3/b7-3+/t26-,27-,30-,31-,32+,33+,34-,35-,36-,37-/m1/s1

InChI Key

FTBVZZZROBQVHK-ULRDTNPTSA-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
Linum grandiflorum	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
Flavone
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Chromone
Disaccharide
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Catechol
Phenol ether
Phenoxy compound
Styrene
Methoxybenzene
Anisole
Pyranone
Phenol
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Primary alcohol
Carbonyl group
Alcohol
Organooxygen compound
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	0.94	ChemAxon
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	301.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	187.46 m³·mol⁻¹	ChemAxon
Polarizability	74.78 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

163188022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0326335)

MOL for NP0326335 ([(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0326335 ([(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0326335 ([(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0326335 ([(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0326335 ([(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0326335 ([(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0326335 ([(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0326335 ([(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0326335 ([(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0326335 ([(2r,3s,4s,5r,6r)-6-{[(2s,3r,4s,5s,6r)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)