NP-MRD: Showing NP-Card for methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate (NP0259600)

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Record Information

Version

2.0

Created at

2022-09-08 01:31:42 UTC

Updated at

2022-09-08 01:31:42 UTC

NP-MRD ID

NP0259600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate

Description

Methyl 2-[(1S,2S,4aR,5R,8R,8aS)-1-hydroxy-5-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-2-yl]prop-2-enoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate is found in Ixeris repens. Based on a literature review very few articles have been published on methyl 2-[(1S,2S,4aR,5R,8R,8aS)-1-hydroxy-5-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-2-yl]prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203312D          

 44 47  0  0  1  0            999 V2000
   -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  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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  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
    2.1434   -0.4125    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  2  1  1  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  1  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
   -3.0837    4.7121   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    4.0810   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    4.4317   -1.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    5.3027   -2.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    3.8621   -2.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    4.1707   -3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    3.0625    0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4324    3.4682    1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    2.7368    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    1.2657    0.7781 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5187    1.0409   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    0.8317    0.6140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2926    1.6803   -0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6552   -0.6380    0.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0193    0.5652    1.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384   -1.0517    1.7950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1739   -1.4834    3.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -1.2226    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -0.5024    2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.3748    1.7974 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4881   -0.3990    1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.2293    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226    0.6622    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -1.0250    1.0534 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1411   -0.6851    1.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1159   -1.7574   -0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807   -3.0781   -1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -3.8140   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126   -3.2482   -1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151   -3.9857   -2.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499   -1.9105   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4819    0.5430   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    1.0712    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.8357   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    1.6550   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.9395   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -2.3799   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -1.0113   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797   -2.5293    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -3.1645    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804   -4.3201   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0159   -2.9884   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -1.8243   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -0.5678   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7975   -1.7793   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246   -1.3707    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512    0.6633    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1790   -1.3278    3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.0688    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.0921    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211    0.2184    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    0.1205   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565   -1.3146   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988   -3.5664   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9525   -4.8631   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505   -4.9587   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4238   -1.4482   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -0.1234   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
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 31 30  1  0
 30 29  1  0
 29 15  1  0
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 17 18  1  0
 18 19  1  0
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 21 22  1  0
 20 23  1  0
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 23 25  1  0
 25 26  1  0
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 15 12  1  0
 12 13  1  0
 13 14  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
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 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
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 13  7  1  0
 44 38  1  0
 12 10  1  0
 27 18  1  0
  6 47  1  0
  6 48  1  0
  6 49  1  0
  1 45  1  0
  1 46  1  0
  7 50  1  1
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 11 55  1  0
 11 56  1  0
 11 57  1  0
 31 79  1  1
 30 77  1  0
 30 78  1  0
 29 75  1  0
 29 76  1  0
 15 61  1  6
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 18 64  1  1
 20 65  1  1
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 22 68  1  0
 23 69  1  6
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 25 71  1  1
 26 72  1  0
 27 73  1  1
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 12 58  1  1
 13 59  1  6
 14 60  1  0
 35 80  1  6
 36 81  1  0
 37 82  1  0
 37 83  1  0
 39 84  1  0
 40 85  1  0
 42 86  1  0
 43 87  1  0
 44 88  1  0
M  END


  Mrv1652309082203312D          

 44 47  0  0  1  0            999 V2000
   -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  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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  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
    2.1434   -0.4125    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  2  1  1  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  1  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(=C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]1O)OC(=O)[C@H](O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O13/c1-15(28(39)41-3)19-10-11-31(2)22(44-29(40)20(34)12-16-4-7-18(33)8-5-16)9-6-17(23(31)24(19)35)14-42-30-27(38)26(37)25(36)21(13-32)43-30/h4-5,7-8,17,19-27,30,32-38H,1,6,9-14H2,2-3H3/t17-,19-,20+,21+,22+,23+,24-,25+,26-,27+,30+,31-/m0/s1

> <INCHI_KEY>
CHYGFGCTCNTFCJ-BYJQNIQNSA-N

> <FORMULA>
C31H44O13

> <MOLECULAR_WEIGHT>
624.68

> <EXACT_MASS>
624.278191477

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.54400951660139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,2S,4aR,5R,8R,8aS)-1-hydroxy-5-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-2-yl]prop-2-enoate

> <JCHEM_LOGP>
0.45002884766666573

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.081541041905536

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.501912136028002

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834118053284

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
152.33219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1S,2S,4aR,5R,8R,8aS)-1-hydroxy-5-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1H-naphthalen-2-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
CONECT    7    2    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   31                                             
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   15   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   10   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(1S,2S,4ar,5R,8R,8as)-1-hydroxy-5-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-2-yl]prop-2-enoic acid	Generator

Chemical Formula

C₃₁H₄₄O₁₃

Average Mass

624.6800 Da

Monoisotopic Mass

624.27819 Da

IUPAC Name

methyl 2-[(1S,2S,4aR,5R,8R,8aS)-1-hydroxy-5-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-2-yl]prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(=C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]1O)OC(=O)[C@H](O)CC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C31H44O13/c1-15(28(39)41-3)19-10-11-31(2)22(44-29(40)20(34)12-16-4-7-18(33)8-5-16)9-6-17(23(31)24(19)35)14-42-30-27(38)26(37)25(36)21(13-32)43-30/h4-5,7-8,17,19-27,30,32-38H,1,6,9-14H2,2-3H3/t17-,19-,20+,21+,22+,23+,24-,25+,26-,27+,30+,31-/m0/s1

InChI Key

CHYGFGCTCNTFCJ-BYJQNIQNSA-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
Ixeris repens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Fatty acyl
Oxane
Benzenoid
Enoate ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Carbonyl group
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
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	0.45	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	152.33 m³·mol⁻¹	ChemAxon
Polarizability	65.54 Å³	ChemAxon
Number of Rings	4	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

163027644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate (NP0259600)

MOL for NP0259600 (methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate)

3D MOL for NP0259600 (methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate)

3D SDF for NP0259600 (methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate)

3D-SDF for NP0259600 (methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate)

PDB for NP0259600 (methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate)

3D PDB for NP0259600 (methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate)

SMILES for NP0259600 (methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate)

INCHI for NP0259600 (methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate)

Structure for NP0259600 (methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate)

3D Structure for NP0259600 (methyl 2-[(1s,2s,4ar,5r,8r,8as)-1-hydroxy-5-{[(2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]oxy}-4a-methyl-8-({[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-octahydro-1h-naphthalen-2-yl]prop-2-enoate)