NP-MRD: Showing NP-Card for 2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0193879)

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Record Information

Version

2.0

Created at

2022-09-04 11:26:24 UTC

Updated at

2022-09-04 11:26:25 UTC

NP-MRD ID

NP0193879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2-[(5-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)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. 2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Spinacia oleracea. 2-[(5-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520232D          

 68 74  0  0  0  0            999 V2000
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  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
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -3.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -2.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -3.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  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  2  0  0  0  0
 28 29  1  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
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  2  0  0  0  0
 28 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 42 49  1  0  0  0  0
 25 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 55 59  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  1  0  0  0  0
 50 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 23 63  1  0  0  0  0
 63 64  1  0  0  0  0
  5 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
  3 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
   11.0107   -4.2232   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   -3.5849   -1.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8886   -2.6383   -1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625   -2.2102   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   -1.2663   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846   -0.8105    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    0.0313   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    0.4301    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    0.0497    2.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    1.2746    0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    2.0471    0.8752 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8810    1.0863    0.7219 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8468    0.4501    1.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139    1.0905    2.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    0.8322    2.4767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9352    0.7715    1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926    0.3641    1.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6871   -0.4711    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807   -1.5296    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402   -2.7562    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -3.1292    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -2.4759    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -2.8961    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -4.0105    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -4.4779    2.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -4.7047    2.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -5.8353    2.9768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -4.2722    1.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883   -3.6719    1.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -3.4714    0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2747   -4.5016    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6043   -4.2862    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5424   -5.2759    1.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1000   -3.0498    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4551   -2.8979    0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1318   -3.2588   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2153   -2.0534    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6179   -0.7800   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391   -2.2660    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9270   -1.2743    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -0.1783   -0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    1.6737    1.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6786    2.4307    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758    2.9599   -0.5045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4756    2.5030   -1.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    3.3613   -2.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    4.6974   -2.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0651    5.6177   -1.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    5.1967   -2.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596    5.3860   -4.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    4.4233   -0.6077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8532    5.1291    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507    2.1068    2.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3187    3.2566    3.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    2.1374    3.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5359    3.1844    2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    0.3813   -0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.0354   -1.5177 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3667    0.6861   -2.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    1.3825   -3.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    2.4715   -1.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6497    3.2083   -2.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    3.0909   -0.1256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6319    3.5789    0.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9309   -0.7136   -2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473   -1.1188   -3.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7848   -2.0589   -2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   -2.4185   -3.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9978   -4.7240   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2559   -5.0380   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0138   -3.5051    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0434   -2.6791    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419   -1.1861    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277    0.3612   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    2.4276    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    1.8413    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161520232D          

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M  END
> <DATABASE_ID>
NP0193879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(OCC3OC(OC4=C(OC5=CC(O)=C(OC)C(O)=C5C4=O)C4=CC=C(O)C(O)=C4)C(OC4OCC(O)(CO)C4O)C(O)C3O)OC(CO)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3

> <INCHI_KEY>
VSMDAOFJZBLZOB-UHFFFAOYSA-N

> <FORMULA>
C43H48O25

> <MOLECULAR_WEIGHT>
964.832

> <EXACT_MASS>
964.248467046

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
92.85869226753829

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.7771871366666671

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.21468892813376

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.895958524867266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.693721592052258

> <JCHEM_POLAR_SURFACE_AREA>
389.43000000000006

> <JCHEM_REFRACTIVITY>
222.834

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.162  -6.922   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.668  -7.242   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.438  -5.908   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.469  -4.764   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.684  -6.813   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -9.091  -6.187   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.408  -4.764   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.728  -3.257   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   67                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   65                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   63                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   50                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39   27   41                                                  
CONECT   41   40                                                            
CONECT   42   28   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42                                                       
CONECT   50   25   51   61                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   59                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   55   52   60                                                  
CONECT   60   59                                                            
CONECT   61   50   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   23   64                                                  
CONECT   64   63                                                            
CONECT   65    5   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66    3   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

View in JSmol

Synonyms

Value	Source
2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₃H₄₈O₂₅

Average Mass

964.8320 Da

Monoisotopic Mass

964.24847 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2C(OCC3OC(OC4=C(OC5=CC(O)=C(OC)C(O)=C5C4=O)C4=CC=C(O)C(O)=C4)C(OC4OCC(O)(CO)C4O)C(O)C3O)OC(CO)C(O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,32-33,37-42,44-49,51-53,55-58H,12-15H2,1-2H3

InChI Key

VSMDAOFJZBLZOB-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
Spinacia oleracea	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

Oligosaccharide
Flavonoid-3-o-glycoside
6-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
7-hydroxyflavonoid
Hydroxyflavonoid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Chromone
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Styrene
Anisole
Phenol ether
Catechol
Methoxybenzene
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Oxolane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Carbonyl group
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
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	ALOGPS
logP	-0.78	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	389.43 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	222.83 m³·mol⁻¹	ChemAxon
Polarizability	92.86 Å³	ChemAxon
Number of Rings	7	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 2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0193879)

MOL for NP0193879 (2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0193879 (2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0193879 (2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0193879 (2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0193879 (2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0193879 (2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0193879 (2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0193879 (2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0193879 (2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0193879 (2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)