NP-MRD: Showing NP-Card for n-[2-(4-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid (NP0162439)

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Record Information

Version

2.0

Created at

2022-09-02 20:50:07 UTC

Updated at

2022-09-02 20:50:07 UTC

NP-MRD ID

NP0162439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

N-[2-(4-{[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic 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-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid is found in Teucrium viscidum. Based on a literature review very few articles have been published on N-[2-(4-{[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222502D          

 54 58  0  0  1  0            999 V2000
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    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  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  6  0  0  0
 25 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  1  0  0  0
 17 51  1  0  0  0  0
 51 52  2  0  0  0  0
 14 52  1  0  0  0  0
  6 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    8.8901   -2.6116   -3.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8849   -1.6538   -3.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225   -1.3317   -1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884   -1.9060   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3883   -1.5456    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -0.6103    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432   -0.2355    1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -0.8332    2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167   -2.1111    3.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150   -3.1621    2.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -2.4246    4.6733 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -1.6313    5.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884   -1.7769    5.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -1.4141    4.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -2.3532    3.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -2.0311    2.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.6998    2.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -0.3948    1.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    0.8005    0.9356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3996    1.8235    1.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    3.0249    1.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3736    3.1410    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    3.1944   -0.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2630    4.5020   -0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    2.1547   -0.1993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7286    2.3686   -1.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078    2.7990   -1.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2297    2.2327   -1.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1308    1.4079   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4710    1.7047   -1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5242    3.7049   -1.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6277    4.4166   -0.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3859    3.6069   -3.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    4.1482   -1.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1738    5.1721   -0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    0.7758    0.0763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3153   -0.1179   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -1.1206   -1.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4439   -2.3246   -0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -3.3965   -0.7692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5133   -4.6664   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -4.6865   -2.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -3.3282   -1.4915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6788   -3.2652   -0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234   -2.3085   -2.5631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8024   -2.8753   -3.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -1.2431   -2.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0932   -0.0838   -3.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.2339    3.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.0863    4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -0.0305   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4836   -3.6617   -3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3087    0.8401    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414   -0.1631    3.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -3.7554    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736   -1.8916    6.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -0.5515    5.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.3033    6.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -2.8943    6.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -3.4095    4.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -2.8099    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    1.1984    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    3.8236    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    4.2245    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    2.5568    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    3.0248   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    3.0450   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    4.9516    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    2.4060    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384    2.9390    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4226    1.9736   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600    1.5329   -3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9344    0.3158   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4749    3.7865   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7339    3.8718    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6248    5.3643   -2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009    3.6923   -4.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    4.3575   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    5.9570   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    0.3136    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -1.2564   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -3.4639    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -5.4923   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -4.9273   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -4.8624   -2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380   -4.3307   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726   -2.6511   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -1.7795   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1892    1.2877    3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633    0.6625    5.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    0.7314   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007    0.1404   -2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49 98  1  6
 50 99  1  0
 51100  1  0
 52101  1  0
 53102  1  0
 54103  1  0
M  END


  Mrv1652309022222502D          

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  -12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    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  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  4  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  6  0  0  0
 25 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  1  0  0  0
 17 51  1  0  0  0  0
 51 52  2  0  0  0  0
 14 52  1  0  0  0  0
  6 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=CC(O)=NCCC2=CC=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H49NO17/c1-17-25(41)32(53-34-30(46)28(44)26(42)22(15-38)51-34)33(54-35-31(47)29(45)27(43)23(16-39)52-35)36(49-17)50-21-10-5-19(6-11-21)13-14-37-24(40)12-7-18-3-8-20(48-2)9-4-18/h3-12,17,22-23,25-36,38-39,41-47H,13-16H2,1-2H3,(H,37,40)/t17-,22+,23+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1

> <INCHI_KEY>
YRGVFOFEUQMGQT-RDAJONLWSA-N

> <FORMULA>
C36H49NO17

> <MOLECULAR_WEIGHT>
767.778

> <EXACT_MASS>
767.300049122

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
79.94771566950357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(4-{[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-1.3200064132785954

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.911065225121588

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.367291264960898

> <JCHEM_PKA_STRONGEST_BASIC>
4.434328857429536

> <JCHEM_POLAR_SURFACE_AREA>
279.27

> <JCHEM_REFRACTIVITY>
183.53950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-{[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0     -16.004   1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   53                                                  
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                                                       
CONECT   14   13   15   52                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   51                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   25   19   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
CONECT   51   17   52                                                       
CONECT   52   51   14                                                       
CONECT   53    6   54                                                       
CONECT   54   53    3                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₆H₄₉NO₁₇

Average Mass

767.7780 Da

Monoisotopic Mass

767.30005 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=CC(O)=NCCC2=CC=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C=C1

InChI Identifier

InChI=1S/C36H49NO17/c1-17-25(41)32(53-34-30(46)28(44)26(42)22(15-38)51-34)33(54-35-31(47)29(45)27(43)23(16-39)52-35)36(49-17)50-21-10-5-19(6-11-21)13-14-37-24(40)12-7-18-3-8-20(48-2)9-4-18/h3-12,17,22-23,25-36,38-39,41-47H,13-16H2,1-2H3,(H,37,40)/t17-,22+,23+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1

InChI Key

YRGVFOFEUQMGQT-RDAJONLWSA-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
Teucrium viscidum	LOTUS Database	35616633

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 or derivatives
Cinnamic acid amide
O-glycosyl compound
Disaccharide
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
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	0.23	ALOGPS
logS	-3	ALOGPS

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

163076782

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-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid (NP0162439)

MOL for NP0162439 (n-[2-(4-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D MOL for NP0162439 (n-[2-(4-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D SDF for NP0162439 (n-[2-(4-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D-SDF for NP0162439 (n-[2-(4-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

PDB for NP0162439 (n-[2-(4-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D PDB for NP0162439 (n-[2-(4-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

SMILES for NP0162439 (n-[2-(4-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

INCHI for NP0162439 (n-[2-(4-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

Structure for NP0162439 (n-[2-(4-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)

3D Structure for NP0162439 (n-[2-(4-{[(2s,3r,4r,5s,6s)-5-hydroxy-6-methyl-3,4-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}phenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enimidic acid)