NP-MRD: Showing NP-Card for 4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 (NP0229622)

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Record Information

Version

2.0

Created at

2022-09-06 09:46:00 UTC

Updated at

2022-09-06 09:46:00 UTC

NP-MRD ID

NP0229622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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

4,15-Bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 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. 4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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. 4,15-Bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502382D          

 54 60  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  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
    4.2868    2.4750    0.0000 C   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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    3.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    4.5195    0.0000 O   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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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
  2  4  1  0  0  0  0
  4  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  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 10 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
   -6.0778    4.6219   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6942    0.9620    0.3525 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9330    0.8526   -0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -0.3742   -0.2182 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6996   -0.1453    0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429   -0.3554   -0.2040 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5204   -1.4053    0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958   -1.1295    1.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6430    0.9978    1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4020   -0.3069    0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    0.2550   -0.3257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7961   -0.0336   -0.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8706   -0.6557   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4985    0.0195    2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6062   -0.5527    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027    1.5769    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9754   -1.4265   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8846   -0.5820    2.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    0.7445   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    0.6183   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -1.1710   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -0.0199   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    0.4337    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.0769    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    0.7899    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
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 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 47  1  0
 47 46  1  0
 46 45  1  0
 45 43  1  0
 43 44  2  0
 35 48  1  0
 48 49  1  0
 49 50  1  6
 48 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 53  5  1  0
 23 14  1  0
 51  8  1  0
 49 10  1  0
 49 26  1  0
 44 39  1  0
 43 42  1  0
  1 55  1  0
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  1 57  1  0
  5 58  1  6
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  1
  9 64  1  0
  9 65  1  0
 10 66  1  1
 12 67  1  6
 25 79  1  0
 25 80  1  0
 26 81  1  1
 28 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 30 86  1  1
 33 87  1  0
 33 88  1  0
 33 89  1  0
 35 90  1  6
 40 91  1  0
 41 92  1  0
 46 94  1  0
 46 95  1  0
 44 93  1  0
 48 96  1  6
 50 97  1  0
 50 98  1  0
 50 99  1  0
 52100  1  0
 52101  1  0
 52102  1  0
 14 68  1  6
 16 69  1  1
 17 70  1  0
 17 71  1  0
 18 72  1  0
 19 73  1  6
 20 74  1  0
 21 75  1  6
 22 76  1  0
 23 77  1  6
 24 78  1  0
M  END


  Mrv1533004181502382D          

 54 60  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  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
    4.2868    2.4750    0.0000 C   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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    3.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    4.5195    0.0000 O   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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 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
  2  4  1  0  0  0  0
  4  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  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 10 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CCC2CC3OC(CC4C(C)(O)C(OC(C)=O)C(OC(=O)C5=CC=C6OCOC6=C5)C(C34C)C2(C)C1=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O17/c1-15(39)49-20-9-7-18-11-24-36(4)23(12-25(52-24)53-34-28(43)27(42)26(41)22(13-38)51-34)37(5,46)32(50-16(2)40)29(30(36)35(18,3)31(20)44)54-33(45)17-6-8-19-21(10-17)48-14-47-19/h6,8,10,18,20,22-30,32,34,38,41-43,46H,7,9,11-14H2,1-5H3

> <INCHI_KEY>
OBWLPECTHHILSI-UHFFFAOYSA-N

> <FORMULA>
C37H48O17

> <MOLECULAR_WEIGHT>
764.774

> <EXACT_MASS>
764.289150086

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
76.99608455026083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.49083930899999895

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.092325744795904

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193157152129615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847573125177

> <JCHEM_POLAR_SURFACE_AREA>
243.26999999999995

> <JCHEM_REFRACTIVITY>
177.14150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.151   1.273   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.141   2.987   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.814   7.190   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.188   8.597   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.656   8.436   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30   35                                                  
CONECT   35   34   27                                                       
CONECT   36   23   37   39                                                  
CONECT   37   36   10   14   38                                             
CONECT   38   37                                                            
CONECT   39   36    8   40   41                                             
CONECT   40   39                                                            
CONECT   41   39    5   42                                                  
CONECT   42   41                                                            
CONECT   43   12   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
4,15-Bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0,.0,]heptadecan-16-yl 2H-1,3-benzodioxole-5-carboxylic acid	Generator
4,15-Bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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-carboxylic acid	Generator

Chemical Formula

C₃₇H₄₈O₁₇

Average Mass

764.7740 Da

Monoisotopic Mass

764.28915 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2CC3OC(CC4C(C)(O)C(OC(C)=O)C(OC(=O)C5=CC=C6OCOC6=C5)C(C34C)C2(C)C1=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H48O17/c1-15(39)49-20-9-7-18-11-24-36(4)23(12-25(52-24)53-34-28(43)27(42)26(41)22(13-38)51-34)37(5,46)32(50-16(2)40)29(30(36)35(18,3)31(20)44)54-33(45)17-6-8-19-21(10-17)48-14-47-19/h6,8,10,18,20,22-30,32,34,38,41-43,46H,7,9,11-14H2,1-5H3

InChI Key

OBWLPECTHHILSI-UHFFFAOYSA-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
Tricarboxylic acid or derivatives
Alpha-acyloxy ketone
Benzenoid
Pyran
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Acetal
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
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	0.97	ALOGPS
logP	0.49	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	243.27 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.14 m³·mol⁻¹	ChemAxon
Polarizability	77 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

14733731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 (NP0229622)

MOL for NP0229622 (4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 NP0229622 (4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 NP0229622 (4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 NP0229622 (4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 NP0229622 (4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 NP0229622 (4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 NP0229622 (4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 NP0229622 (4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 NP0229622 (4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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 NP0229622 (4,15-bis(acetyloxy)-14-hydroxy-2,14,17-trimethyl-3-oxo-11-{[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)