NP-MRD: Showing NP-Card for n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid (NP0272358)

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Record Information

Version

2.0

Created at

2022-09-08 18:57:01 UTC

Updated at

2022-09-08 18:57:01 UTC

NP-MRD ID

NP0272358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid

Description

N-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. N-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518162D          

 57 61  0  0  0  0            999 V2000
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -2.1434  -10.3125    0.0000 C   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
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   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  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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  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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 20 31  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 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
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 15 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 13 54  1  0  0  0  0
 54 55  1  0  0  0  0
  6 56  1  0  0  0  0
 56 57  2  0  0  0  0
  3 57  1  0  0  0  0
M  END

     RDKit          3D

108112  0  0  0  0  0  0  0  0999 V2000
   -0.6941    7.3369    1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    7.4251    2.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306    6.6628    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    6.7657    2.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3234    6.0368    1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    5.1420    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1731    4.4711    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019    3.4060   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    2.4135   -1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9923    1.4687   -1.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    2.2414   -0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    1.1434   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954    1.2092   -1.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2021    0.1739   -1.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.8003   -0.8785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8673   -2.0233   -1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -2.5844   -1.9570 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5348   -3.9040   -1.2460 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1789   -3.8013    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -3.8930    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   -4.0949    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.1749    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -4.0539    3.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -4.1278    4.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -2.7066    5.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -2.5771    6.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982   -1.3182    6.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -1.1757    7.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -0.3042    6.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -3.8516    3.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -3.7724    2.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -4.9325   -1.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -5.1250   -3.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4715   -6.4073   -3.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -3.9029   -3.8819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7534   -3.7196   -3.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -2.7499   -3.4549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2402   -1.5951   -4.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.2461   -4.9215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9770   -0.0822   -4.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    1.0508   -4.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1236    2.2114   -4.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    2.2514   -5.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    1.3103   -5.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2971    2.4429   -6.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    0.1606   -6.8844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6466   -0.0157   -7.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -1.1482   -6.3804 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2639   -1.5626   -7.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -0.9626    0.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2872   -1.9645    0.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239    0.2781    1.1084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2392    0.5280    2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842    1.5092    0.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4433    2.1454    0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    5.0677    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    5.8093    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    7.8279    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353    6.3229    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    7.9998    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567    7.4457    3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3510    6.1371    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754    5.0440    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4210    3.2040   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332    0.1680   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358    1.2645   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403    2.1336   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -0.6487   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -1.9188   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -4.1928   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -4.1948    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   -4.3353    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -4.7131    4.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -4.5454    5.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -2.1245    5.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -2.2331    4.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -3.4551    6.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1502   -0.0959    8.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -1.5626    8.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048   -1.7464    7.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -3.7578    4.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -3.6129    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -5.0971   -3.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -6.3918   -4.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -6.6569   -3.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -7.2273   -3.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028   -4.0359   -4.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443   -3.7423   -4.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -3.1278   -3.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -2.0486   -4.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    1.0061   -3.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    3.1530   -4.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    1.8817   -3.1687 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>
NP0272358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=CC(=O)OCC2OC(OC3C(OC4=CC=C(CCNC(C)=O)C=C4)OC(C)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H51NO18/c1-18-27(43)34(56-36-32(48)30(46)28(44)24(16-40)54-36)35(38(52-18)53-23-11-6-21(7-12-23)14-15-39-19(2)41)57-37-33(49)31(47)29(45)25(55-37)17-51-26(42)13-8-20-4-9-22(50-3)10-5-20/h4-13,18,24-25,27-38,40,43-49H,14-17H2,1-3H3,(H,39,41)

> <INCHI_KEY>
SZOYKWQCOASJDH-UHFFFAOYSA-N

> <FORMULA>
C38H51NO18

> <MOLECULAR_WEIGHT>
809.815

> <EXACT_MASS>
809.310613806

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.73952927356066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.9836532273333345

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.377638668726956

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884265220214733

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565343252

> <JCHEM_POLAR_SURFACE_AREA>
281.84999999999997

> <JCHEM_REFRACTIVITY>
192.16930000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
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HETATM    4  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
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HETATM   51  O   UNK     0     -12.003 -28.490   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.003 -25.410   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.336 -23.870   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   54                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   50                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23   31                                                       
CONECT   31   30   20                                                       
CONECT   32   18   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   17   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   15   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   13   55                                                  
CONECT   55   54                                                            
CONECT   56    6   57                                                       
CONECT   57   56    3                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
N-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidate	Generator

Chemical Formula

C₃₈H₅₁NO₁₈

Average Mass

809.8150 Da

Monoisotopic Mass

809.31061 Da

IUPAC Name

[6-({2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate

Traditional Name

[6-({2-[4-(2-acetamidoethyl)phenoxy]-5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=CC(=O)OCC2OC(OC3C(OC4=CC=C(CCNC(C)=O)C=C4)OC(C)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C38H51NO18/c1-18-27(43)34(56-36-32(48)30(46)28(44)24(16-40)54-36)35(38(52-18)53-23-11-6-21(7-12-23)14-15-39-19(2)41)57-37-33(49)31(47)29(45)25(55-37)17-51-26(42)13-8-20-4-9-22(50-3)10-5-20/h4-13,18,24-25,27-38,40,43-49H,14-17H2,1-3H3,(H,39,41)

InChI Key

SZOYKWQCOASJDH-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
O-glycosyl compound
Disaccharide
N-acetyl-2-arylethylamine
Styrene
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Oxane
Benzenoid
Monocyclic benzene moiety
Acetamide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Ether
Oxacycle
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.45	ALOGPS
logP	-0.98	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	281.85 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	192.17 m³·mol⁻¹	ChemAxon
Polarizability	82.74 Å³	ChemAxon
Number of Rings	5	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

85396853

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid (NP0272358)

MOL for NP0272358 (n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid)

3D MOL for NP0272358 (n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid)

3D SDF for NP0272358 (n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid)

3D-SDF for NP0272358 (n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid)

PDB for NP0272358 (n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid)

3D PDB for NP0272358 (n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid)

SMILES for NP0272358 (n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid)

INCHI for NP0272358 (n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid)

Structure for NP0272358 (n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid)

3D Structure for NP0272358 (n-(2-{4-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3-(4-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]phenyl}ethyl)ethanimidic acid)