NP-MRD: Showing NP-Card for {6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0257996)

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Record Information

Version

1.0

Created at

2022-09-07 23:17:06 UTC

Updated at

2022-09-07 23:17:06 UTC

NP-MRD ID

NP0257996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

{6-[4-(5,7-Dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 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. {6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Brassica napus. {6-[4-(5,7-Dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201504172D          

 58 63  0  0  0  0            999 V2000
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    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
   -5.0013   -8.6625    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
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    1.2375    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
    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 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   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
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    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
  6  5  1  4  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 22 46  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  2  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
   -9.3571   -2.9649    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1359   -1.9288    1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9124   -0.6178    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8889   -0.3301   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5879    0.9299   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5105    1.3810   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457    0.9070   -1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951   -0.2635   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935   -1.0924   -0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.5965   -1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719   -1.7082   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -1.7263    0.3262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4793   -0.6753    0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -1.1160    1.0575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4658    0.0228    1.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.4798    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.1300   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.4098   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.5598   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.1328   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5953    3.4124   -0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    4.0323   -0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9017    5.3648   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    6.0099   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2963    7.3191   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    5.3622   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602    4.0592   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    3.3472   -2.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    3.4249   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    2.1183   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247    1.5352   -2.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182    1.5118   -1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    0.1853   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782   -0.7356   -1.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5684   -1.5807   -2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978   -2.0585   -1.4292 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3554   -3.1713   -2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -4.2434   -2.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621   -2.4775   -0.0114 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8639   -1.5097    0.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9810   -2.7578    0.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8407   -2.9070    1.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -1.5796   -0.2011 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9153   -0.8159    0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.1978    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    1.6760    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -2.0087    2.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0573   -2.8216    2.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -2.9478    2.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0126   -4.2023    2.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -3.0637    0.7056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6289   -4.1017    0.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4077    1.9432    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4066    1.6544    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1983    2.6730    1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6938    0.3758    1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7116    0.1409    2.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2663   -2.7909    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6628   -3.0885   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5377   -3.9399    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3572   -1.1679   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7650    2.3618   -1.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031    1.5232   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -1.7802   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -2.6771   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -1.6040    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -1.6181    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -1.0571   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -0.1576   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    5.8663    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517    8.0507   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681    5.8732   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021    3.7978   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6538   -0.1853   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   -1.2227   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995   -2.7464   -3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938   -3.4516   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024   -4.7498   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0035   -3.4223    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8490   -1.6189    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772   -3.7083   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529   -2.2630    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727   -1.9585   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -0.1267    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    3.1362    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    2.1706    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -1.4607    3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -2.3771    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -2.5462    2.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -4.7624    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -3.3004    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162   -4.0919    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2229    2.9804   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58 98  1  0
M  END


  Mrv1533004201504172D          

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 38 45  1  0  0  0  0
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 22 46  1  0  0  0  0
 14 47  1  0  0  0  0
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 12 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 53  2  0  0  0  0
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 54 57  2  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3=CC=C(C=C3)C3=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C4=C(O)C=C(O)C=C4O3)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O20/c1-51-21-9-15(10-22(52-2)27(21)43)3-8-25(42)53-14-24-29(45)32(48)33(49)37(57-24)54-18-6-4-16(5-7-18)35-36(30(46)26-19(41)11-17(40)12-20(26)55-35)58-38-34(50)31(47)28(44)23(13-39)56-38/h3-12,23-24,28-29,31-34,37-41,43-45,47-50H,13-14H2,1-2H3

> <INCHI_KEY>
JJCBHWCCKRCSAM-UHFFFAOYSA-N

> <FORMULA>
C38H40O20

> <MOLECULAR_WEIGHT>
816.718

> <EXACT_MASS>
816.211293688

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
78.12902804435178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.3056447973333334

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9501867269074955

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374774392352659

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491102894891405

> <JCHEM_POLAR_SURFACE_AREA>
310.28000000000003

> <JCHEM_REFRACTIVITY>
193.91400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667   4.620   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      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667   1.540   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  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
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   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   46                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   23   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   45                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   38   46                                                  
CONECT   46   45   22                                                       
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   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
{6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₀O₂₀

Average Mass

816.7180 Da

Monoisotopic Mass

816.21129 Da

IUPAC Name

{6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

{6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3=CC=C(C=C3)C3=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C4=C(O)C=C(O)C=C4O3)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C38H40O20/c1-51-21-9-15(10-22(52-2)27(21)43)3-8-25(42)53-14-24-29(45)32(48)33(49)37(57-24)54-18-6-4-16(5-7-18)35-36(30(46)26-19(41)11-17(40)12-20(26)55-35)58-38-34(50)31(47)28(44)23(13-39)56-38/h3-12,23-24,28-29,31-34,37-41,43-45,47-50H,13-14H2,1-2H3

InChI Key

JJCBHWCCKRCSAM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Brassica napus	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
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Styrene
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Pyranone
Oxane
Pyran
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Benzenoid
Enoate ester
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Polyol
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Alcohol
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.4	ALOGPS
logP	0.31	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	310.28 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	193.91 m³·mol⁻¹	ChemAxon
Polarizability	78.13 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0257996)

MOL for NP0257996 ({6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0257996 ({6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0257996 ({6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0257996 ({6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0257996 ({6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0257996 ({6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0257996 ({6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0257996 ({6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0257996 ({6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0257996 ({6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)