NP-MRD: Showing NP-Card for Scropolioside B (NP0074070)

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Record Information

Version

2.0

Created at

2022-04-28 19:15:31 UTC

Updated at

2022-04-28 19:15:31 UTC

NP-MRD ID

NP0074070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scropolioside B

Description

(2S,3R,4R,5S,6S)-3-(acetyloxy)-2-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-4-yl (2E)-3-phenylprop-2-enoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Scropolioside B is found in Scrophularia deserti , Scrophularia lepidota, Scrophularia ningpoensis and Scrophularia scopolii. Based on a literature review very few articles have been published on (2S,3R,4R,5S,6S)-3-(acetyloxy)-2-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-4-yl (2E)-3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221152D          

 58 64  0  0  1  0            999 V2000
    4.6791    2.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    1.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2911    2.0814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8870    2.6521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6907    3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    4.0240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0903    4.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    5.3959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4782    5.1652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6745    4.3639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0786    3.7933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2749    2.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    4.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    5.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    6.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    6.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    2.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1561    1.3788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7859    0.8459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7249    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -0.3354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9210   -1.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1780   -1.5168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4959   -1.0526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5569   -0.2298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2999    0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    0.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -1.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -2.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -2.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -2.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -4.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -4.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -3.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -2.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420   -2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -4.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -4.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -5.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -6.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -6.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -6.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070   -0.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509    2.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    3.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 12 15  1  6  0  0  0
 11 16  1  1  0  0  0
 10 17  1  6  0  0  0
 17 18  1  0  0  0  0
  5 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 25 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 24 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 20 56  1  6  0  0  0
 19 56  1  0  0  0  0
 19 57  1  1  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    0.3430    2.3877    3.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.2591    2.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    0.1266    3.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4439    1.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.4063    0.8659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7018    0.6747   -0.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6428    0.3853   -0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    1.3788   -0.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6295    0.9121   -1.4332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1524    0.0567   -2.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -0.8488   -2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680   -0.9708   -2.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661   -0.3738   -1.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5087   -1.2773   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7945   -0.8028   -0.6093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3850   -0.7681    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5962   -0.1172    0.5434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1643    0.1635    1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3809    0.8174    1.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5806   -0.9944   -0.1996 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7530   -0.2744   -0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0062   -1.4012   -1.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7498   -2.4607   -2.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5911   -1.8595   -1.4095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0333   -1.9652   -2.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    0.0111   -0.4927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5753    0.8996    0.6845 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0954   -0.1616   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -1.2402   -1.0648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1726   -2.0502   -2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.6725   -0.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1594   -1.6528   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -1.6287   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.6725   -2.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -2.6748   -1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979   -3.6801   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770   -4.7623   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8906   -5.7527    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7259   -6.8053    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825   -6.8843    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843   -5.9058   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3346   -4.8415   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    0.0692    0.7154 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7279    1.1976    0.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2840    3.5140    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9521   -0.5073    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    1.7018   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2336    1.7635   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    0.1198   -2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142   -1.5223   -3.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    0.5134   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9043    0.1863   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4572    0.8160   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2603   -0.7843    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4793    0.8391    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1983    1.7348    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6502    0.9359    2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4932    0.0706   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2029   -2.6097   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865   -3.6638    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -5.6707    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4662   -7.5686    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419   -7.7139    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0873   -5.9610   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624   -4.0699   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282221152D          

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   -2.6590   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5371   -3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -2.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5420   -2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -4.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -4.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -5.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -6.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -6.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -6.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4070   -0.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 11 16  1  1  0  0  0
 10 17  1  6  0  0  0
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  5 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 25 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 24 52  1  6  0  0  0
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 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 20 56  1  6  0  0  0
 19 56  1  0  0  0  0
 19 57  1  1  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@H]1OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H46O17/c1-21-33(54-27(45)15-13-23-9-5-3-6-10-23)35(55-28(46)16-14-24-11-7-4-8-12-24)36(52-22(2)44)40(51-21)56-34-25-17-18-50-38(29(25)41(20-43)37(34)58-41)57-39-32(49)31(48)30(47)26(19-42)53-39/h3-18,21,25-26,29-40,42-43,47-49H,19-20H2,1-2H3/b15-13+,16-14+/t21-,25-,26+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+/m0/s1

> <INCHI_KEY>
PCHWYSGBVKSPAM-RWLZZWPTSA-N

> <FORMULA>
C41H46O17

> <MOLECULAR_WEIGHT>
810.802

> <EXACT_MASS>
810.273500021

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.74262827325217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-5-(acetyloxy)-6-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-2-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.353177557666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.166493774543529

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203215698428314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
238.72999999999996

> <JCHEM_REFRACTIVITY>
196.34799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-5-(acetyloxy)-6-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-2-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl (2E)-3-phenylprop-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  O   UNK     0       8.734   4.520   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.101   3.024   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.988   1.959   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.510   2.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.143   3.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.256   4.951   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.889   6.446   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002   7.511   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.635   9.007   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.747  10.072   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.226   9.642   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.592   8.146   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.480   7.081   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.846   5.585   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.071   7.715   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.338  10.707   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.381  11.568   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.493  12.633   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.608   3.999   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.025   2.574   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.200   1.579   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.087   0.043   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.700  -0.626   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.586  -2.162   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.199  -2.831   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.926  -1.965   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.040  -0.429   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.426   0.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.234   0.437   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.461  -2.634   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.575  -4.170   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.698  -5.036   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.962  -4.839   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.076  -6.375   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.463  -7.044   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.577  -8.580   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.964  -9.249   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.237  -8.383   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.123  -6.847   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.736  -6.178   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.085  -4.367   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.358  -5.234   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.745  -4.564   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.244  -6.769   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.517  -7.636   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.404  -9.172   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.677 -10.038   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.563 -11.574   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.176 -12.243   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.903 -11.377   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.017  -9.841   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.859  -3.028   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.246  -2.359   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.360  -0.823   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.519  -3.226   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.082   3.791   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.560   5.538   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.204   6.267   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17   10   18                                                       
CONECT   18   17                                                            
CONECT   19    5   20   56   57                                             
CONECT   20   19   21   56                                                  
CONECT   21   20    4   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   52                                                  
CONECT   25   24   26   41                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   25   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   24   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   20   19                                                       
CONECT   57   19   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4R,5S,6S)-3-(Acetyloxy)-2-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl]oxy}-6-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-4-yl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₄₁H₄₆O₁₇

Average Mass

810.8020 Da

Monoisotopic Mass

810.27350 Da

IUPAC Name

(2S,3S,4R,5R,6S)-5-(acetyloxy)-6-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-2-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@H]1OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C41H46O17/c1-21-33(54-27(45)15-13-23-9-5-3-6-10-23)35(55-28(46)16-14-24-11-7-4-8-12-24)36(52-22(2)44)40(51-21)56-34-25-17-18-50-38(29(25)41(20-43)37(34)58-41)57-39-32(49)31(48)30(47)26(19-42)53-39/h3-18,21,25-26,29-40,42-43,47-49H,19-20H2,1-2H3/b15-13+,16-14+/t21-,25-,26+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+/m0/s1

InChI Key

PCHWYSGBVKSPAM-RWLZZWPTSA-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
Scrophularia deserti	Plant	KNApSAcK
Scrophularia lepidota	Plant	KNApSAcK
Scrophularia ningpoensis	Plant	KNApSAcK
Scrophularia scopolii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl 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	2.37	ALOGPS
logP	2.35	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	238.73 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	196.35 m³·mol⁻¹	ChemAxon
Polarizability	80.74 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101239920

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Scropolioside B (NP0074070)

MOL for NP0074070 (Scropolioside B)

3D MOL for NP0074070 (Scropolioside B)

3D SDF for NP0074070 (Scropolioside B)

3D-SDF for NP0074070 (Scropolioside B)

PDB for NP0074070 (Scropolioside B)

3D PDB for NP0074070 (Scropolioside B)

SMILES for NP0074070 (Scropolioside B)

INCHI for NP0074070 (Scropolioside B)

Structure for NP0074070 (Scropolioside B)

3D Structure for NP0074070 (Scropolioside B)