NP-MRD: Showing NP-Card for 5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate (NP0148087)

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Record Information

Version

2.0

Created at

2022-09-02 03:47:47 UTC

Updated at

2022-09-02 03:47:47 UTC

NP-MRD ID

NP0148087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate

Description

5-(Acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate 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. 5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate is found in Camellia reticulata. 5-(Acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171506122D          

 58 63  0  0  0  0            999 V2000
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    5.0013   -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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   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
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   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   -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
    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
    0.0000    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
   -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
    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
    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 23 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
 15 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   -0.1995    1.0585    2.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591    0.5042    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    1.0101   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.6024    0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -1.1353   -0.5934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5255   -2.5503   -0.7692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5996   -2.9121    0.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.5569   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -2.9645   -1.1667 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1073   -1.8209   -0.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   -1.8473   -0.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1321   -0.7716   -0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    0.5099   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    0.9751    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    0.2253    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861    0.7039    2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2936    0.1167    3.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -0.9752    2.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9577   -1.6007    3.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -1.4717    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -0.8549    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    2.2547    1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    3.0301    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    4.3314    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    5.2052    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    6.5160    0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    4.7741   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    3.4669   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    2.9717   -2.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407    2.6044   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    1.3179   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    0.8636   -1.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441   -3.0667   -0.3708 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   -2.9595   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -4.3495   -0.5255 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3049   -5.3296   -0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -4.0671   -1.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7089   -5.1988   -2.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -3.4349   -0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -3.1172    0.4894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4370   -4.2125    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -1.8075    0.3211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3112   -1.2816    1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   -1.1037    2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355   -0.5574    3.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695   -1.4048    1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -0.8659   -0.6112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5214    0.4642   -0.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    1.3278   -1.1569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1931    2.4273   -1.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    3.2502   -2.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8856    4.2655   -2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    3.9965   -1.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1888    3.8410   -2.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416    3.3629   -0.2576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2108    3.8147    0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274    1.8683   -0.5583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3643    1.7900   -1.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    1.3505    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    0.2093    2.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.8912    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -0.5218   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -2.7564   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -3.7241    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -4.6159   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -2.7358   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -1.5294    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    1.5871    3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    0.5069    4.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8970   -1.2771    3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006   -2.3277    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400   -1.2397   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299    4.7206    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    7.2282    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    5.3746   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    3.4852   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -3.1355    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526   -3.8649   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.6025    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -6.0637   -0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -3.6643   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -5.9779   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -3.0966    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714   -4.3026    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   -3.9148   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -5.1733    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135   -2.0250   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -1.2967    4.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653    0.3659    3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.3296    3.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -0.9145   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678    0.8949   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2319    3.7804   -3.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0148087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(OC(C)=O)C(C)OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)C2OC(C)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O21/c1-12-23(43)26(46)28(48)35(51-12)58-33-30(53-14(3)38)13(2)52-37(34(33)54-15(4)39)50-11-21-24(44)27(47)29(49)36(56-21)57-32-25(45)22-19(42)9-18(41)10-20(22)55-31(32)16-5-7-17(40)8-6-16/h5-10,12-13,21,23-24,26-30,33-37,40-44,46-49H,11H2,1-4H3

> <INCHI_KEY>
JRXPPALJNVBFMZ-UHFFFAOYSA-N

> <FORMULA>
C37H44O21

> <MOLECULAR_WEIGHT>
824.738

> <EXACT_MASS>
824.237508437

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
78.73860667309222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(acetyloxy)-6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
-0.40687051166666527

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869688094288133

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372347888463408

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860463826885

> <JCHEM_POLAR_SURFACE_AREA>
316.35

> <JCHEM_REFRACTIVITY>
187.3368

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+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       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667  -7.700   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       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   48                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32   22   34                                                  
CONECT   34   33                                                            
CONECT   35   23   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   20   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   18   47                                                  
CONECT   47   46                                                            
CONECT   48   15    6   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    4   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    2   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
5-(Acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetic acid	Generator

Chemical Formula

C₃₇H₄₄O₂₁

Average Mass

824.7380 Da

Monoisotopic Mass

824.23751 Da

IUPAC Name

5-(acetyloxy)-6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate

Traditional Name

5-(acetyloxy)-6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC(C)=O)C(C)OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)C2OC(C)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H44O21/c1-12-23(43)26(46)28(48)35(51-12)58-33-30(53-14(3)38)13(2)52-37(34(33)54-15(4)39)50-11-21-24(44)27(47)29(49)36(56-21)57-32-25(45)22-19(42)9-18(41)10-20(22)55-31(32)16-5-7-17(40)8-6-16/h5-10,12-13,21,23-24,26-30,33-37,40-44,46-49H,11H2,1-4H3

InChI Key

JRXPPALJNVBFMZ-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
Camellia reticulata	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
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.32	ALOGPS
logP	-0.41	ChemAxon
logS	-2.5	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	9	ChemAxon
Polar Surface Area	316.35 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	187.34 m³·mol⁻¹	ChemAxon
Polarizability	78.74 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

76468448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate (NP0148087)

MOL for NP0148087 (5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate)

3D MOL for NP0148087 (5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate)

3D SDF for NP0148087 (5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate)

3D-SDF for NP0148087 (5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate)

PDB for NP0148087 (5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate)

3D PDB for NP0148087 (5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate)

SMILES for NP0148087 (5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate)

INCHI for NP0148087 (5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate)

Structure for NP0148087 (5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate)

3D Structure for NP0148087 (5-(acetyloxy)-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate)