NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0215583)

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Record Information

Version

2.0

Created at

2022-09-05 15:15:00 UTC

Updated at

2022-09-05 15:15:01 UTC

NP-MRD ID

NP0215583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Atraflavoside B belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Atractylis carduus. Based on a literature review very few articles have been published on Atraflavoside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217152D          

 59 64  0  0  1  0            999 V2000
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    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
   -5.0013    2.0625    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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   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   -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  1  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
   -2.8579   -2.4750    0.0000 C   0  0  1  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 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
    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 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  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -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  1  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    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  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 22 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  2  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 17 48  1  0  0  0  0
 48 49  1  6  0  0  0
 14 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 12 54  1  0  0  0  0
 54 55  1  6  0  0  0
  5 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
  3 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   11.3330   -3.0719   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8726   -1.9792   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0799   -0.9761    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -0.9857    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351    0.0093    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015    0.0579    0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697   -0.8472    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177   -0.7063    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   -1.5626   -0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    0.3576    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    0.6125    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    0.7774   -0.5337 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3763    1.0513   -0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    1.1839   -1.4855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849    1.4564   -1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    0.4703   -1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915   -0.4219   -0.2550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8998   -0.5849    0.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4888    0.6266    0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    0.6465    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8330    0.9526    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645    1.3107   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    1.7010   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    1.9687   -2.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    1.8430   -3.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817    2.1140   -5.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6777    1.4525   -3.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8328    1.3090   -4.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0501    0.9052   -3.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593    1.1931   -1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0795    0.9119    0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3700    0.6064    2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6961    0.5893    2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0245    0.2703    3.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3586    0.2571    4.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0622   -0.0453    4.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172   -0.0378    4.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7876   -0.3562    5.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983    0.2883    3.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002    0.3085    2.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    0.0389    3.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570   -1.2968    1.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -2.6093    1.2953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5214   -3.2807    2.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -3.1438    3.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -2.9071   -0.0653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9536   -3.9646    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -1.7959   -0.7367 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2236   -1.9081   -0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    2.4324   -2.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4104    2.6648   -3.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.3768   -2.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9863    3.7082   -2.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.7663   -1.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5173    1.1445   -1.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6255    1.0234    1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9818    1.0708    1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7285    0.0427    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1269    0.0899    1.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1891   -3.5825   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8335   -3.7420   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6057   -2.6710   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2429   -1.8064   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651    0.8951    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   -1.6800   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -0.1537    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    1.5704    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -0.2421   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.2814   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -0.1105    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -1.2443   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    1.8564   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    2.2758   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    2.0208   -5.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4891    1.6480   -2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9696   -0.0399   -2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7613    0.7022   -4.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7088    0.8799   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4478    0.8438    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8097    1.0794    4.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2920   -0.3025    5.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -0.4126    5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -3.1025    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -2.7728    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296   -4.3587    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -3.3162    3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -3.3315   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -3.5497    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -1.8611   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -2.2908   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    3.2933   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    2.1135   -4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7948    4.2717   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052217152D          

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 57 58  2  0  0  0  0
  3 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OO[C@H]3[C@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C(OC)=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/C38H40O21/c1-51-21-9-15(3-6-18(21)41)4-8-26(44)53-14-25-29(46)31(48)33(50)37(56-25)59-58-36-32(49)28(45)24(13-39)55-38(36)57-35-30(47)27-20(43)11-17(40)12-23(27)54-34(35)16-5-7-19(42)22(10-16)52-2/h3-12,24-25,28-29,31-33,36-43,45-46,48-50H,13-14H2,1-2H3/b8-4+/t24-,25-,28+,29-,31+,32+,33-,36-,37+,38+/m1/s1

> <INCHI_KEY>
YWEPGBQOIKKBLI-YJHRHDATSA-N

> <FORMULA>
C38H40O21

> <MOLECULAR_WEIGHT>
832.717

> <EXACT_MASS>
832.206208308

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
78.65128730553381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.9870468413333338

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.929175535661444

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374136820988826

> <JCHEM_PKA_STRONGEST_BASIC>
-3.651264799694971

> <JCHEM_POLAR_SURFACE_AREA>
319.51000000000005

> <JCHEM_REFRACTIVITY>
195.26420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335  -4.620   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  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   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  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001   2.310   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  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668  -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  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   56                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   54                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   50                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   48                                                  
CONECT   18   17   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   22                                                       
CONECT   31   21   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39   20   41                                                  
CONECT   41   40                                                            
CONECT   42   18   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   17   49                                                  
CONECT   49   48                                                            
CONECT   50   14   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   12   55                                                  
CONECT   55   54                                                            
CONECT   56    5   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57    3   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀O₂₁

Average Mass

832.7170 Da

Monoisotopic Mass

832.20621 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OO[C@H]3[C@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C(OC)=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/C38H40O21/c1-51-21-9-15(3-6-18(21)41)4-8-26(44)53-14-25-29(46)31(48)33(50)37(56-25)59-58-36-32(49)28(45)24(13-39)55-38(36)57-35-30(47)27-20(43)11-17(40)12-23(27)54-34(35)16-5-7-19(42)22(10-16)52-2/h3-12,24-25,28-29,31-33,36-43,45-46,48-50H,13-14H2,1-2H3/b8-4+/t24-,25-,28+,29-,31+,32+,33-,36-,37+,38+/m1/s1

InChI Key

YWEPGBQOIKKBLI-YJHRHDATSA-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
Atractylis carduus	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
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Chromone
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Benzopyran
1-benzopyran
Methoxybenzene
Anisole
Phenoxy compound
Styrene
Phenol ether
Pyranone
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Dialkyl peroxide
Ether
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organooxygen compound
Organic oxygen compound
Primary alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
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

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

102202099

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,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0215583)

MOL for NP0215583 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0215583 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0215583 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0215583 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0215583 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0215583 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0215583 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0215583 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0215583 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0215583 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6r)-2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]peroxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)