NP-MRD: Showing NP-Card for (1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate (NP0195532)

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Record Information

Version

2.0

Created at

2022-09-04 13:24:54 UTC

Updated at

2022-09-04 13:24:54 UTC

NP-MRD ID

NP0195532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate

Description

(1S,2S,4S,5S,6R,10S)-2-[(acetyloxy)methyl]-10-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate 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,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate is found in Picrorhiza kurrooa. Based on a literature review very few articles have been published on (1S,2S,4S,5S,6R,10S)-2-[(acetyloxy)methyl]-10-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215242D          

 54 58  0  0  1  0            999 V2000
    0.8306    4.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    5.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    4.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -2.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -3.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -5.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4995   -2.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -4.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -3.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6197    3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    4.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    5.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    7.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    5.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  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  2  0  0  0  0
 18 12  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 19 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 46  1  1  0  0  0
  9 47  1  0  0  0  0
 18 47  1  0  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
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    4.9672   -1.4730    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -0.9668    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3277    0.1620    0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    0.6912    0.1903 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6625    0.7252   -1.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2614    1.9516   -1.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8797    1.8258   -1.5013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0053    2.2555   -2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    3.5930   -2.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    4.1864   -3.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474    5.6548   -3.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    3.5337   -3.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141    2.4669   -0.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6273    1.2498   -0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2432    1.0637   -1.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561   -0.2292   -1.3716 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.7943    2.2239    2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    2.1352    0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2166   -2.5997    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -3.0953    2.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825   -2.4610    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8991   -2.9178    1.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4359   -3.8291    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231   -4.3510    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9391   -0.9544   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8536    0.2920   -3.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264   -3.8186   -5.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
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 50  3  1  0
 47  9  1  0
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 12 10  1  0
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  1 56  1  0
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  9 59  1  1
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 29 75  1  6
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 34 79  1  1
 37 80  1  0
 37 81  1  0
 37 82  1  0
 39 83  1  6
 42 84  1  0
 42 85  1  0
 42 86  1  0
M  END


  Mrv1652309042215242D          

 54 58  0  0  1  0            999 V2000
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    1.5736    5.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    4.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -2.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -2.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693   -0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    0.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647   -2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643   -3.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -5.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4995   -2.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -4.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -3.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6197    3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    4.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    5.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    7.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    5.9953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  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  2  0  0  0  0
 18 12  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 19 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 46  1  1  0  0  0
  9 47  1  0  0  0  0
 18 47  1  0  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0195532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1OC(C)=O)C(=O)O[C@@H]1[C@@H]2O[C@]2(COC(C)=O)[C@@H]2[C@H]1C=CO[C@H]2O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O19/c1-15(36)45-13-25-28(48-18(4)39)29(49-19(5)40)30(50-20(6)41)34(51-25)53-33-26-22(10-11-44-33)27(31-35(26,54-31)14-46-16(2)37)52-32(42)21-8-9-23(47-17(3)38)24(12-21)43-7/h8-12,22,25-31,33-34H,13-14H2,1-7H3/t22-,25-,26-,27+,28-,29+,30-,31+,33+,34+,35-/m1/s1

> <INCHI_KEY>
KWVNDXWEYANTFF-AAOUOOLPSA-N

> <FORMULA>
C35H40O19

> <MOLECULAR_WEIGHT>
764.686

> <EXACT_MASS>
764.216379068

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
74.5278273362766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.7187129993333315

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8254577229853326

> <JCHEM_POLAR_SURFACE_AREA>
233.54999999999995

> <JCHEM_REFRACTIVITY>
170.36660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,6R,10S)-2-[(acetyloxy)methyl]-10-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.551   8.986   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.937   9.655   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.211   8.789   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.097   7.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.370   6.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.256   4.851   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.529   3.984   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.869   4.182   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.755   2.646   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.931   1.651   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.874   0.433   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.348   0.226   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.395  -1.314   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.752  -2.042   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.799  -3.582   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.490  -4.392   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.156  -4.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.812   0.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.700  -0.726   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.066  -2.222   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.954  -3.287   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.524  -2.856   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.637  -3.921   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.115  -3.491   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.482  -1.995   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.369  -0.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.736   0.566   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.891  -1.360   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.270  -5.417   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.383  -6.482   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.861  -6.052   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.227  -4.556   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.973  -7.117   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.208  -5.848   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.575  -7.343   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.538  -8.409   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.016  -7.978   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.171  -9.904   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.320  -4.783   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.799  -5.213   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.165  -6.709   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.053  -7.774   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.644  -7.140   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.221  -0.295   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.145   1.201   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.967   2.266   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.446   1.835   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.757   7.056   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.871   8.592   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.598   9.458   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.711  10.994   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.438  11.861   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.552  13.396   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.051  11.191   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   47                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10   13   18                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12   19   47                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   21   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   19   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    9   18                                                  
CONECT   48    5   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    3   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,4S,5S,6R,10S)-2-[(Acetyloxy)methyl]-10-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoic acid	Generator

Chemical Formula

C₃₅H₄₀O₁₉

Average Mass

764.6860 Da

Monoisotopic Mass

764.21638 Da

IUPAC Name

(1S,2S,4S,5S,6R,10S)-2-[(acetyloxy)methyl]-10-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1OC(C)=O)C(=O)O[C@@H]1[C@@H]2O[C@]2(COC(C)=O)[C@@H]2[C@H]1C=CO[C@H]2O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C35H40O19/c1-15(36)45-13-25-28(48-18(4)39)29(49-19(5)40)30(50-20(6)41)34(51-25)53-33-26-22(10-11-44-33)27(31-35(26,54-31)14-46-16(2)37)52-32(42)21-8-9-23(47-17(3)38)24(12-21)43-7/h8-12,22,25-31,33-34H,13-14H2,1-7H3/t22-,25-,26-,27+,28-,29+,30-,31+,33+,34+,35-/m1/s1

InChI Key

KWVNDXWEYANTFF-AAOUOOLPSA-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
Picrorhiza kurrooa	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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
M-methoxybenzoic acid or derivatives
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	0.72	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	233.55 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	170.37 m³·mol⁻¹	ChemAxon
Polarizability	74.53 Å³	ChemAxon
Number of Rings	5	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

162912750

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,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate (NP0195532)

MOL for NP0195532 ((1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

3D MOL for NP0195532 ((1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

3D SDF for NP0195532 ((1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

3D-SDF for NP0195532 ((1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

PDB for NP0195532 ((1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

3D PDB for NP0195532 ((1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

SMILES for NP0195532 ((1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

INCHI for NP0195532 ((1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

Structure for NP0195532 ((1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)

3D Structure for NP0195532 ((1s,2s,4s,5s,6r,10s)-2-[(acetyloxy)methyl]-10-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 4-(acetyloxy)-3-methoxybenzoate)