NP-MRD: Showing NP-Card for [(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate (NP0276319)

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Record Information

Version

2.0

Created at

2022-09-09 00:22:27 UTC

Updated at

2022-09-09 00:22:27 UTC

NP-MRD ID

NP0276319

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate

Description

Tricornose B belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. [(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate is found in Polygala karensium. Based on a literature review very few articles have been published on Tricornose B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092202222D          

 50 53  0  0  1  0            999 V2000
    8.8291   -6.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -6.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -6.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468   -6.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337   -6.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -6.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -5.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -6.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -6.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -5.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -5.7497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1987   -6.5343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6836   -7.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -6.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8888   -7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -7.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -5.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3812   -4.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -4.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -4.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -3.8359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9463   -3.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -3.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2987   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -2.4157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5113   -1.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4964   -0.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.4070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1612   -1.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -3.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0012   -3.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052   -5.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898   -5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613   -4.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460   -3.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029   -5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -5.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -5.8762    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  1  0  0  0
  5 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -5.3162   -3.1450    2.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3124   -2.9616    1.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3358   -1.9807    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3192    0.8960   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1367    2.8133   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8058    4.4538    0.6515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6753    5.8370    0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    3.9785    1.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3608    2.9841    2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    3.5309    3.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    3.4584    0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472    2.9609   -0.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7989    3.3406   -2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    2.8371   -3.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    1.6039   -0.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    1.0177   -0.7240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8960    0.5311    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -0.2004    0.5468 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1901    0.7633    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.1371    0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -0.7683    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -1.0459    2.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156   -1.3905    1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3055   -1.7477    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5917   -2.6292    2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972   -2.8869    3.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3151   -1.0207   -0.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2220   -0.1321   -2.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4714   -0.0747   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4905   -1.0164   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4809   -3.6988    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -2.1321    2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5125   -1.0649    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    0.8468    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5439   -3.1127    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50 88  1  0
 50 89  1  0
 50 90  1  0
M  END


  Mrv1652309092202222D          

 50 53  0  0  1  0            999 V2000
    8.8291   -6.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445   -6.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4314   -6.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468   -6.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337   -6.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -6.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -5.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -6.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -6.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -5.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -5.7497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1987   -6.5343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6836   -7.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -6.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8888   -7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -7.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -5.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3812   -4.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -4.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -4.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -3.8359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9463   -3.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -3.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2987   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -2.4157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5113   -1.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163   -0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -0.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.4070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1612   -1.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -3.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0012   -3.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052   -5.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898   -5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613   -4.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460   -3.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029   -5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -5.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -5.8762    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  1  0  0  0
  5 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276319

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)C3=CC=CC=C3)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O17/c1-17(36)46-29-23(15-45-31(41)19-8-6-5-7-9-19)47-32(27(40)26(29)39)50-33(16-35)30(25(38)22(14-34)49-33)48-24(37)11-10-18-12-20(42-2)28(44-4)21(13-18)43-3/h5-13,22-23,25-27,29-30,32,34-35,38-40H,14-16H2,1-4H3/b11-10+/t22-,23-,25-,26-,27-,29-,30+,32-,33+/m1/s1

> <INCHI_KEY>
QFCMJDCRJXKWMV-SKPQADINSA-N

> <FORMULA>
C33H40O17

> <MOLECULAR_WEIGHT>
708.666

> <EXACT_MASS>
708.226549828

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.06496211831372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6R)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate

> <JCHEM_LOGP>
0.9684672163333341

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.874281550715082

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.160209177602045

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532563443565

> <JCHEM_POLAR_SURFACE_AREA>
235.42999999999995

> <JCHEM_REFRACTIVITY>
166.7049

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6R)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      16.481 -12.475   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.016 -12.951   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.872 -11.921   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.407 -12.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.263 -11.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.798 -11.842   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.654 -10.811   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.189 -11.287   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.869 -12.794   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.045 -10.257   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.580 -10.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.104 -12.197   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.009 -13.443   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.564 -12.197   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.659 -13.443   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.127 -13.282   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.088 -10.733   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.334  -9.828   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.578  -8.486   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.038  -8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.090  -8.486   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.306  -7.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.766  -7.176   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.982  -5.851   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.557  -5.867   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.341  -4.542   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.881  -4.558   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.637  -5.899   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.665  -3.232   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.205  -3.248   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.989  -1.923   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.233  -0.581   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.693  -0.565   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.909  -1.890   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.738  -4.509   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.954  -3.184   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.710  -1.842   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.250  -1.826   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.927  -0.517   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.278  -4.493   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.034  -3.151   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.062  -5.819   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.602  -5.803   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.583  -9.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.048  -9.384   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.368  -7.877   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.832  -7.402   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.192 -10.414   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.657  -9.938   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      16.801 -10.969   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   11   19   21                                             
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   24   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   22   43                                                  
CONECT   43   42                                                            
CONECT   44    5   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45    3   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₇

Average Mass

708.6660 Da

Monoisotopic Mass

708.22655 Da

IUPAC Name

[(2R,3S,4R,5R,6R)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate

Traditional Name

[(2R,3S,4R,5R,6R)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)C3=CC=CC=C3)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C33H40O17/c1-17(36)46-29-23(15-45-31(41)19-8-6-5-7-9-19)47-32(27(40)26(29)39)50-33(16-35)30(25(38)22(14-34)49-33)48-24(37)11-10-18-12-20(42-2)28(44-4)21(13-18)43-3/h5-13,22-23,25-27,29-30,32,34-35,38-40H,14-16H2,1-4H3/b11-10+/t22-,23-,25-,26-,27-,29-,30+,32-,33+/m1/s1

InChI Key

QFCMJDCRJXKWMV-SKPQADINSA-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
Polygala karensium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
C-glycosyl compound
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Styrene
Methoxybenzene
Benzoyl
Fatty acid ester
Ketal
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Ether
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
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	0.97	ChemAxon
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	235.43 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	166.7 m³·mol⁻¹	ChemAxon
Polarizability	70.06 Å³	ChemAxon
Number of Rings	4	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

9517965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11343026

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate (NP0276319)

MOL for NP0276319 ([(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

3D MOL for NP0276319 ([(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

3D SDF for NP0276319 ([(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

3D-SDF for NP0276319 ([(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

PDB for NP0276319 ([(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

3D PDB for NP0276319 ([(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

SMILES for NP0276319 ([(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

INCHI for NP0276319 ([(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

Structure for NP0276319 ([(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

3D Structure for NP0276319 ([(2r,3s,4r,5r,6r)-3-(acetyloxy)-4,5-dihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)