NP-MRD: Showing NP-Card for (2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate (NP0281347)

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Record Information

Version

2.0

Created at

2022-09-09 07:38:08 UTC

Updated at

2022-09-09 07:38:08 UTC

NP-MRD ID

NP0281347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate

Description

(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12S)-12-methyltetradecanoate belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. (2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate is found in Salvia plebeia. Based on a literature review very few articles have been published on (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12S)-12-methyltetradecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209382D          

 55 57  0  0  1  0            999 V2000
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 21 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 37 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  2  0  0  0  0
 47 55  1  0  0  0  0
M  END

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
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    4.2717   -0.2535    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    1.0834    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    1.9189   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    1.3333   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    1.4415   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    0.6626    0.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    0.1904   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -0.4581    0.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7132   -1.6835    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -2.8393    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -2.9542    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -4.0232   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -5.0047   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8151    2.4688   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1604    3.7999   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4740    4.1557   -1.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1838    4.6928   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4904    6.0347   -0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5096    6.9962   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8730    4.2907   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -0.9361    1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6501    0.1520    2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007    0.2743    2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0969   -1.1223   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026    1.3627   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3270    0.9381   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2510   -1.8879   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9165   -6.7701   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -3.7907    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -0.7244   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9219    1.4928    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512    4.2738   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0030    1.3812   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2530    1.0230   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2664    6.8101    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2530   -0.4242    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -1.9688    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7039   -1.1717    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683   -3.0681   -1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8687   -4.1538   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3170   -2.5371    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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 45 37  1  0
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 35100  1  0
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 38102  1  0
 39103  1  0
 41104  1  0
 44105  1  0
 44106  1  0
 44107  1  0
 45108  1  0
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 46110  1  0
 48111  1  0
 49112  1  0
 51113  1  0
 54114  1  0
 54115  1  0
 54116  1  0
 55117  1  0
M  END


  Mrv1652309092209382D          

 55 57  0  0  1  0            999 V2000
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    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 21 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 37 45  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  2  0  0  0  0
 47 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281347

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)CCCCCCCCCCC(=O)OC[C@H](CC1=CC=C(O)C(OC)=C1)[C@H](COC(=O)\C=C\C1=CC=C(O)C(OC)=C1)CC1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H62O10/c1-6-32(2)15-13-11-9-7-8-10-12-14-16-44(49)54-30-36(25-34-18-22-39(47)42(28-34)52-4)37(26-35-19-23-40(48)43(29-35)53-5)31-55-45(50)24-20-33-17-21-38(46)41(27-33)51-3/h17-24,27-29,32,36-37,46-48H,6-16,25-26,30-31H2,1-5H3/b24-20+/t32-,36-,37-/m0/s1

> <INCHI_KEY>
KMPWSNNOFALAPV-VKYULJBKSA-N

> <FORMULA>
C45H62O10

> <MOLECULAR_WEIGHT>
762.981

> <EXACT_MASS>
762.434298196

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
88.85265250238388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12S)-12-methyltetradecanoate

> <JCHEM_LOGP>
11.224450882

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.919947886995445

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441173291336966

> <JCHEM_PKA_STRONGEST_BASIC>
-4.412818229123217

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
216.23679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12S)-12-methyltetradecanoate

> <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       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      24.006 -23.100   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      25.340 -20.790   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      33.342 -16.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      30.675 -14.630   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      32.008 -21.560   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      33.342 -19.250   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.677 -20.790   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.010 -21.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      41.344 -23.870   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      38.677 -25.410   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      34.676 -26.180   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      32.008 -27.720   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   21                                                       
CONECT   30   19   31   46                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   37                                                       
CONECT   46   30   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   47                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R)-2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12S)-12-methyltetradecanoic acid	Generator

Chemical Formula

C₄₅H₆₂O₁₀

Average Mass

762.9810 Da

Monoisotopic Mass

762.43430 Da

IUPAC Name

(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12S)-12-methyltetradecanoate

Traditional Name

(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12S)-12-methyltetradecanoate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)CCCCCCCCCCC(=O)OC[C@H](CC1=CC=C(O)C(OC)=C1)[C@H](COC(=O)\C=C\C1=CC=C(O)C(OC)=C1)CC1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C45H62O10/c1-6-32(2)15-13-11-9-7-8-10-12-14-16-44(49)54-30-36(25-34-18-22-39(47)42(28-34)52-4)37(26-35-19-23-40(48)43(29-35)53-5)31-55-45(50)24-20-33-17-21-38(46)41(27-33)51-3/h17-24,27-29,32,36-37,46-48H,6-16,25-26,30-31H2,1-5H3/b24-20+/t32-,36-,37-/m0/s1

InChI Key

KMPWSNNOFALAPV-VKYULJBKSA-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
Salvia plebeia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	11.22	ChemAxon
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	216.24 m³·mol⁻¹	ChemAxon
Polarizability	88.85 Å³	ChemAxon
Number of Rings	3	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

163188152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate (NP0281347)

MOL for NP0281347 ((2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate)

3D MOL for NP0281347 ((2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate)

3D SDF for NP0281347 ((2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate)

3D-SDF for NP0281347 ((2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate)

PDB for NP0281347 ((2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate)

3D PDB for NP0281347 ((2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate)

SMILES for NP0281347 ((2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate)

INCHI for NP0281347 ((2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate)

Structure for NP0281347 ((2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate)

3D Structure for NP0281347 ((2r,3r)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butyl (12s)-12-methyltetradecanoate)