NP-MRD: Showing NP-Card for (1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate (NP0167784)

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Record Information

Version

2.0

Created at

2022-09-03 03:27:04 UTC

Updated at

2022-09-03 03:27:04 UTC

NP-MRD ID

NP0167784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate

Description

Javanicinoside F belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate is found in Picrasma javanica. Based on a literature review very few articles have been published on Javanicinoside F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205272D          

 51 57  0  0  1  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    5.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    5.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17  4  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  1  0  0  0
 33 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  1  0  0  0
 47 50  1  0  0  0  0
 17 50  1  0  0  0  0
 31 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
   -1.9106   -3.5090   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -2.4686   -2.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -1.5289   -1.7341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5437   -0.1748   -1.4924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8163   -0.3566   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3018   -0.2229   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    0.1263   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6996   -0.0470   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9238   -0.5853   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238   -0.9420    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276   -0.7611    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3234   -1.4471    1.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7105   -1.2052    1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0845   -0.8739    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    0.5592   -0.5592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2024    1.6340    0.2460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0753    2.5741   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    1.0875    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -0.0769    1.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    2.0433    2.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4633    1.4339    3.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    1.8576    3.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6968    1.2597    4.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528    2.8343    2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1205    2.3799    1.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0494    2.8064    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7303   -0.5435    1.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0283   -2.3982    2.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0953   -1.1148   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -0.3420   -1.8792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3270   -1.2173   -2.6152 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6632    0.9102   -1.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4482    1.8406   -2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7359    1.9939    3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2714    1.6103    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    3.6246   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0831    1.3893   -3.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    2.8479   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 48  1  0
 48 49  1  0
 48 47  1  0
 47 46  1  0
 46 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
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 51 97  1  0
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 51 99  1  0
M  END


  Mrv1652309032205272D          

 51 57  0  0  1  0            999 V2000
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    2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    5.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    5.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17  4  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  1  0  0  0
 33 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  1  0  0  0
 47 50  1  0  0  0  0
 17 50  1  0  0  0  0
 31 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0167784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](C)[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3C[C@H]4CC[C@H](OC(C)=O)C(=O)[C@]4(C)[C@@H]([C@@H]1OC(=O)C1=CC=C4OCOC4=C1)[C@]23C

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O15/c1-15-19-12-25(50-34-28(41)27(40)26(39)23(13-37)48-34)49-24-11-18-7-9-21(47-16(2)38)32(42)35(18,3)31(36(19,24)4)30(29(15)44-5)51-33(43)17-6-8-20-22(10-17)46-14-45-20/h6,8,10,15,18-19,21,23-31,34,37,39-41H,7,9,11-14H2,1-5H3/t15-,18-,19+,21+,23-,24-,25+,26-,27+,28-,29+,30-,31-,34+,35+,36-/m1/s1

> <INCHI_KEY>
OUXJWBCPXFZMEC-WDPRGFJTSA-N

> <FORMULA>
C36H48O15

> <MOLECULAR_WEIGHT>
720.765

> <EXACT_MASS>
720.299320846

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.34404530964618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,7R,9R,11S,13S,14R,15S,16S,17S)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-16-yl 2H-1,3-benzodioxole-5-carboxylate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.7741864373333334

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.198721640082542

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207062368117915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108475731246

> <JCHEM_POLAR_SURFACE_AREA>
205.97

> <JCHEM_REFRACTIVITY>
171.29010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,7R,9R,11S,13S,14R,15S,16S,17S)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-16-yl 2H-1,3-benzodioxole-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.322  10.746   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.854  10.907   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.480   9.500   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    4   18   50                                                  
CONECT   18   17   19   20   29                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   18   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   50                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
CONECT   46   33   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47    3   49                                                  
CONECT   49   48                                                            
CONECT   50   47   17   31   51                                             
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₁₅

Average Mass

720.7650 Da

Monoisotopic Mass

720.29932 Da

IUPAC Name

(1S,2S,4S,7R,9R,11S,13S,14R,15S,16S,17S)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecan-16-yl 2H-1,3-benzodioxole-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](C)[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3C[C@H]4CC[C@H](OC(C)=O)C(=O)[C@]4(C)[C@@H]([C@@H]1OC(=O)C1=CC=C4OCOC4=C1)[C@]23C

InChI Identifier

InChI=1S/C36H48O15/c1-15-19-12-25(50-34-28(41)27(40)26(39)23(13-37)48-34)49-24-11-18-7-9-21(47-16(2)38)32(42)35(18,3)31(36(19,24)4)30(29(15)44-5)51-33(43)17-6-8-20-22(10-17)46-14-45-20/h6,8,10,15,18-19,21,23-31,34,37,39-41H,7,9,11-14H2,1-5H3/t15-,18-,19+,21+,23-,24-,25+,26-,27+,28-,29+,30-,31-,34+,35+,36-/m1/s1

InChI Key

OUXJWBCPXFZMEC-WDPRGFJTSA-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
Picrasma javanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Quassinoid
Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Benzodioxole
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Monosaccharide
Benzenoid
Oxane
Pyran
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Dialkyl ether
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.3	ALOGPS
logP	1.77	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	205.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171.29 m³·mol⁻¹	ChemAxon
Polarizability	74.34 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

C00058546

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

101618823

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate (NP0167784)

MOL for NP0167784 ((1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate)

3D MOL for NP0167784 ((1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate)

3D SDF for NP0167784 ((1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate)

3D-SDF for NP0167784 ((1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate)

PDB for NP0167784 ((1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate)

3D PDB for NP0167784 ((1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate)

SMILES for NP0167784 ((1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate)

INCHI for NP0167784 ((1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate)

Structure for NP0167784 ((1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate)

3D Structure for NP0167784 ((1s,2s,4s,7r,9r,11s,13s,14r,15s,16s,17s)-4-(acetyloxy)-15-methoxy-2,14,17-trimethyl-3-oxo-11-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate)