NP-MRD: Showing NP-Card for {6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0195068)

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Record Information

Version

2.0

Created at

2022-09-04 12:51:25 UTC

Updated at

2022-09-04 12:51:25 UTC

NP-MRD ID

NP0195068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

{6-[(3,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. {6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Aconitum napellus. {6-[(3,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512192D          

 64 70  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   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
    5.7158    2.4750    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
    5.7158    0.8250    0.0000 O   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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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  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
  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 48 46  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 50 56  1  0  0  0  0
 43 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 41 61  1  0  0  0  0
 61 62  1  0  0  0  0
 39 63  1  0  0  0  0
  2 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
    3.1623    3.6206    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    3.0921    0.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9458    2.9070    0.9325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.7486    0.9927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9218    1.8853    0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956    1.5643    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    0.9887    1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469    0.6878    1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.1122    3.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    0.9669    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329    0.6582    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4530    0.1332    2.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0685    0.9361    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3834    0.5743    0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7717   -0.8158    0.3907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8139   -1.1684   -0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8682   -1.8016   -1.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6410   -3.3151   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4983   -3.6599   -2.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1887   -1.5309   -0.7617 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1341   -2.4031   -1.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1056   -1.7778    0.7048 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.3168   -3.1385    0.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8435   -1.2486    1.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1598   -0.2340    2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7237    1.5197   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6605    1.8426   -1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0121    1.8308   -1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8824    2.1151   -2.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3674    2.4324   -4.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1415    2.7364   -5.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9825    2.4613   -4.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1551    2.1747   -3.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268    1.7941   -1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141    1.5430   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.8335   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    0.4856    0.5940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9731   -0.4564    1.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    0.6019   -0.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4297    0.2603    0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -0.8574    0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2208   -0.6238   -0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -0.2034    0.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3972   -1.2723   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742   -1.2276    0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135   -1.2016    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9154   -1.2281    2.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8940   -1.1314    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5132   -1.1926    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9470   -1.1194   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5089   -1.1497   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8964   -1.1338   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   -1.0872   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1230   -1.0744   -0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2219   -1.0554    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8470   -1.0710    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    0.2349    1.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1438    0.8557    2.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -0.8188    2.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6751   -0.1957    3.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.6560    1.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4259   -2.0692    2.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    1.9279   -0.7734 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6997    2.0860   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    3.8305    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    4.5112    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    2.8250    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    3.9212   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749    1.5896    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    0.7485    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245   -0.0911    3.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888   -1.3337    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9709   -1.5542   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5018   -3.6466   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5188   -3.8597   -1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6955   -3.5737   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5598   -0.5097   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2746   -2.0821   -2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9887   -1.2410    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7993   -3.3979    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4293   -2.0827    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1221   -0.5366    3.1574 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>
NP0195068

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C3=O)=C2)C(O)C(OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O22/c1-16-28(48)38(63-41-35(55)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)36(56)42(58-16)59-21-12-22(46)27-23(13-21)60-37(18-5-9-20(45)10-6-18)39(31(27)51)64-40-34(54)32(52)29(49)24(14-43)61-40/h2-13,16,24-25,28-30,32-36,38,40-46,48-50,52-56H,14-15H2,1H3

> <INCHI_KEY>
CYMIHPZMEGGNPY-UHFFFAOYSA-N

> <FORMULA>
C42H46O22

> <MOLECULAR_WEIGHT>
902.808

> <EXACT_MASS>
902.248073121

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
87.54780932677279

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-0.10293835033333354

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.500438349609613

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.081251842110034

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678640860175177

> <JCHEM_POLAR_SURFACE_AREA>
350.74

> <JCHEM_REFRACTIVITY>
211.85720000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e-01 g/l

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

> <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      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.335  -9.240   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
CONECT    1    2                                                            
CONECT    2    1    3   63                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16    6                                                       
CONECT   18   14   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   13   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37    4   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   63                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   61                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   57                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   50                                                       
CONECT   57   43   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   41   62                                                  
CONECT   62   61                                                            
CONECT   63   39    2   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₂H₄₆O₂₂

Average Mass

902.8080 Da

Monoisotopic Mass

902.24807 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C3=O)=C2)C(O)C(OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C42H46O22/c1-16-28(48)38(63-41-35(55)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)36(56)42(58-16)59-21-12-22(46)27-23(13-21)60-37(18-5-9-20(45)10-6-18)39(31(27)51)64-40-34(54)32(52)29(49)24(14-43)61-40/h2-13,16,24-25,28-30,32-36,38,40-46,48-50,52-56H,14-15H2,1H3

InChI Key

CYMIHPZMEGGNPY-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
Aconitum napellus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Coumaric acid ester
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Heteroaromatic compound
Enoate ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.07	ALOGPS
logP	-0.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	350.74 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	211.86 m³·mol⁻¹	ChemAxon
Polarizability	87.55 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 {6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0195068)

MOL for NP0195068 ({6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0195068 ({6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0195068 ({6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0195068 ({6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0195068 ({6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0195068 ({6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0195068 ({6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0195068 ({6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0195068 ({6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0195068 ({6-[(3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)