NP-MRD: Showing NP-Card for Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside (NP0053871)

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Record Information

Version

2.0

Created at

2022-04-28 00:23:44 UTC

Updated at

2022-04-28 00:23:44 UTC

NP-MRD ID

NP0053871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside

Description

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside is found in Thevetia peruviana . Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202232D          

 58 63  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  2  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  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  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
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   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 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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  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
 13 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 16 21  1  1  0  0  0
 15 22  1  1  0  0  0
 14 23  1  6  0  0  0
 24 23  1  1  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  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 27 47  1  6  0  0  0
 26 48  1  1  0  0  0
 25 49  1  6  0  0  0
  8 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
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 53 56  1  0  0  0  0
  3 57  1  0  0  0  0
  1 58  1  0  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
   10.6458   -3.4456    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0679   -2.2158   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1044   -1.3029   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443   -1.6262   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7831   -0.7518   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658   -0.9990   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -2.0710   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -2.2883   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -3.3145    0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753   -1.4220   -0.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -1.3812   -0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -0.9132    0.5543 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0348   -0.8795    0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    0.2978    1.1894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6005    0.5559    1.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    1.5889    0.6514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3490    1.2485   -0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5244   -0.0830   -0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407   -0.5652   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6626   -1.1241   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5010   -1.3036    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -1.2869    1.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -1.4050    3.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330   -1.5563    4.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4335   -1.6808    5.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190   -1.5768    3.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6753   -1.4577    2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240   -1.5464   -0.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3069   -1.8983   -2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8651   -2.2794   -4.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7362   -1.2588   -4.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   -0.7818   -4.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -0.2480   -5.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1970   -0.8875   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099   -0.4445   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    0.0776   -3.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    2.1330   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    3.4190   -0.7299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3691    4.2532   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    4.1868   -2.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    3.6017    0.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3140    4.9473    1.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.7964    1.5401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4362    3.6318    1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.2099    2.5374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4129    1.1455    2.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1533   -2.0932    2.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1541   -3.2877    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4999   -4.1085    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9566   -3.9063   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6454   -0.3013   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8394   -0.7175   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -2.4413   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    0.1922    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    1.0982    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707    2.0747   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625    1.5069    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -1.2132    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -1.3878    3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -0.7985    6.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3704    5.2991   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8318    5.3999    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3856    0.5048    3.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3474   -1.1611    3.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -2.6291    3.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3015   -0.1887    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    1.1638   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6689    4.0229   -2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    3.0020   -3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    3.0178   -1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5319   -0.4113   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0
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 53 94  1  0
 56 95  1  0
 56 96  1  0
 56 97  1  0
 58 98  1  0
M  END


  Mrv1652304282202232D          

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    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  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
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    5.7158   -1.6500    0.0000 O   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 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
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    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 16 21  1  1  0  0  0
 15 22  1  1  0  0  0
 14 23  1  6  0  0  0
 24 23  1  1  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  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 27 47  1  6  0  0  0
 26 48  1  1  0  0  0
 25 49  1  6  0  0  0
  8 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
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 53 56  1  0  0  0  0
  3 57  1  0  0  0  0
  1 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0053871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)O[C@@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O20/c1-51-21-9-15(10-22(52-2)27(21)44)3-8-25(43)53-14-24-29(46)31(48)33(50)37(56-24)58-36-32(49)28(45)23(13-39)55-38(36)57-35-30(47)26-19(42)11-18(41)12-20(26)54-34(35)16-4-6-17(40)7-5-16/h3-12,23-24,28-29,31-33,36-42,44-46,48-50H,13-14H2,1-2H3/b8-3+/t23-,24+,28-,29+,31-,32-,33+,36+,37-,38-/m0/s1

> <INCHI_KEY>
GCZWMUSXVIZQRI-WQSFEPDJSA-N

> <FORMULA>
C38H40O20

> <MOLECULAR_WEIGHT>
816.718

> <EXACT_MASS>
816.211293688

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
78.35764889796673

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.8028772450000004

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.853987145330311

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371821094734375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490925390867313

> <JCHEM_POLAR_SURFACE_AREA>
310.28

> <JCHEM_REFRACTIVITY>
194.1829

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   58                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   50                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16                                                            
CONECT   22   15                                                            
CONECT   23   14   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   49                                                  
CONECT   26   25   27   48                                                  
CONECT   27   26   28   47                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   38   46                                                       
CONECT   46   45                                                            
CONECT   47   27                                                            
CONECT   48   26                                                            
CONECT   49   25                                                            
CONECT   50    8   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   53                                                            
CONECT   57    3                                                            
CONECT   58    1                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₈H₄₀O₂₀

Average Mass

816.7180 Da

Monoisotopic Mass

816.21129 Da

IUPAC Name

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)O[C@@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C38H40O20/c1-51-21-9-15(10-22(52-2)27(21)44)3-8-25(43)53-14-24-29(46)31(48)33(50)37(56-24)58-36-32(49)28(45)23(13-39)55-38(36)57-35-30(47)26-19(42)11-18(41)12-20(26)54-34(35)16-4-6-17(40)7-5-16/h3-12,23-24,28-29,31-33,36-42,44-46,48-50H,13-14H2,1-2H3/b8-3+/t23-,24+,28-,29+,31-,32-,33+,36+,37-,38-/m0/s1

InChI Key

GCZWMUSXVIZQRI-WQSFEPDJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Thevetia peruviana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Methoxyphenol
Benzopyran
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	1.51	ALOGPS
logP	0.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	310.28 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	194.18 m³·mol⁻¹	ChemAxon
Polarizability	78.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162931338

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside (NP0053871)

MOL for NP0053871 (Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside)

3D MOL for NP0053871 (Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside)

3D SDF for NP0053871 (Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside)

3D-SDF for NP0053871 (Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside)

PDB for NP0053871 (Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside)

3D PDB for NP0053871 (Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside)

SMILES for NP0053871 (Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside)

INCHI for NP0053871 (Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside)

Structure for NP0053871 (Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside)

3D Structure for NP0053871 (Kaempferol 3-(6''-sinapylglucosyl)-(1->2)-galactoside)