NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0154864)

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Record Information

Version

2.0

Created at

2022-09-02 11:50:19 UTC

Updated at

2022-09-02 11:50:19 UTC

NP-MRD ID

NP0154864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2S,3R,4S,5S,6R)-2-{4-[(1Z,3S)-3-(4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. (2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Hypoxis nyasica. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{4-[(1Z,3S)-3-(4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213502D          

 50 54  0  0  1  0            999 V2000
   -0.3925   -5.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -5.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -4.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5841   -4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -5.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -6.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -7.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -7.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -8.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -8.3571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4293   -9.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -9.1970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5853   -9.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058  -10.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -8.5296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5552   -8.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8841   -7.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -7.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2431   -6.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -6.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -6.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -2.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3255   -0.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    0.1696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4748    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5887    4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    4.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5846    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3155   -0.4116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1360   -0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4648   -1.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
  6 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  1  0  0  0
 31 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 29 47  1  0  0  0  0
 47 48  1  1  0  0  0
 27 49  1  0  0  0  0
 49 50  2  0  0  0  0
 24 50  1  0  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
   -1.4068    4.5586    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    3.5589    1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6012    3.2024   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805    2.4885   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241    1.9860    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958    1.2205    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1482    0.9346   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2679    0.1765   -0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2628   -0.2140   -1.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4463    0.4054   -1.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1819    1.3017    1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4623   -1.3474    0.5947 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.7134   -2.9128    0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4617   -1.7040   -1.5849 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.7931    1.4547   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6545    2.2014   -2.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    2.1445    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0208    1.3633    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8014   -3.5048    1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0601   -2.9008    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6000    0.2926    0.9951 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9271    0.0120    1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381    1.7750    0.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9969    2.2706    2.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0521    0.1619   -2.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3999    2.5954   -3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2959    2.5933   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
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 13 12  1  0
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  9  8  2  0
  8  7  1  0
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  6  5  1  0
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 36 37  1  0
 37 38  1  1
 37 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 31 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 27 49  1  0
 49 50  2  0
  6 23  1  0
 23 22  2  0
 11 20  1  0
 20 21  1  0
 20 18  1  0
 18 19  1  0
 18 16  1  0
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 22  9  1  0
 50 24  1  0
 47 29  1  0
 41 34  1  0
 15 63  1  0
 14 61  1  0
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 13 60  1  6
 11 59  1  6
  8 58  1  0
  7 57  1  0
  5 56  1  0
  4 55  1  0
  3 54  1  1
  2 53  1  0
  1 51  1  0
  1 52  1  0
 25 72  1  0
 26 73  1  0
 29 74  1  6
 31 75  1  6
 32 76  1  0
 32 77  1  0
 34 78  1  1
 36 79  1  0
 36 80  1  0
 38 81  1  0
 39 82  1  0
 39 83  1  0
 40 84  1  0
 41 85  1  6
 42 86  1  0
 43 87  1  1
 44 88  1  0
 45 89  1  6
 46 90  1  0
 47 91  1  1
 48 92  1  0
 49 93  1  0
 50 94  1  0
 23 71  1  0
 22 70  1  0
 20 68  1  6
 21 69  1  0
 18 66  1  6
 19 67  1  0
 16 64  1  1
 17 65  1  0
M  END


  Mrv1652309022213502D          

 50 54  0  0  1  0            999 V2000
   -0.3925   -5.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -5.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -4.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5841   -4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -5.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -6.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -7.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -7.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -8.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -8.3571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4293   -9.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -9.1970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5853   -9.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058  -10.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -8.5296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5552   -8.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -7.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8841   -7.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787   -7.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2431   -6.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -6.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -6.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787   -4.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -2.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -1.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3255   -0.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    0.1696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4748    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5887    4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    4.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396    4.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5846    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1661    1.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -0.4116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1360   -0.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4648   -1.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
  6 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  1  0  0  0
 31 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 29 47  1  0  0  0  0
 47 48  1  1  0  0  0
 27 49  1  0  0  0  0
 49 50  2  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C/[C@H](C=C)C3=CC=C(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O16/c1-2-18(6-3-17-4-9-20(10-5-17)47-31-28(41)26(39)24(37)22(13-35)49-31)19-7-11-21(12-8-19)48-32-29(42)27(40)25(38)23(50-32)14-45-33-30(43)34(44,15-36)16-46-33/h2-12,18,22-33,35-44H,1,13-16H2/b6-3-/t18-,22+,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+/m0/s1

> <INCHI_KEY>
LGZRGQVEEHWEEC-UCHCOMOVSA-N

> <FORMULA>
C34H44O16

> <MOLECULAR_WEIGHT>
708.71

> <EXACT_MASS>
708.262935337

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.90735229440278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1Z,3S)-3-(4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.3172105986666645

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.065362062526713

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.583472817565923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
170.22830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1Z,3S)-3-(4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.733 -10.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.799 -10.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.425  -8.727   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.957  -8.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.862  -9.812   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.236 -11.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.141 -12.464   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.515 -13.871   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.983 -14.032   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.357 -15.439   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.175 -15.600   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.801 -17.007   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.333 -17.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.959 -18.575   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.491 -18.736   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.238 -15.922   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.770 -16.083   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.612 -14.515   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.517 -13.269   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.080 -14.354   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.454 -12.947   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.078 -12.786   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.704 -11.379   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.520  -7.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.011  -7.642   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.917  -6.396   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.290  -4.989   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.195  -3.743   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.569  -2.336   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.474  -1.090   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.848   0.317   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.753   1.562   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.127   2.969   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.032   4.215   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.572   4.215   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.048   5.680   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.832   7.729   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.771   7.729   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.247   9.194   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.556   5.680   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.091   6.156   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.316   0.478   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.310   1.884   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.589  -0.768   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.120  -0.607   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.037  -2.175   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.868  -3.421   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.241  -4.828   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.147  -6.074   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   22    6                                                       
CONECT   24    3   25   50                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   49                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   47                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   41                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37   34   42                                                  
CONECT   42   41                                                            
CONECT   43   31   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   29   48                                                  
CONECT   48   47                                                            
CONECT   49   27   50                                                       
CONECT   50   49   24                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄O₁₆

Average Mass

708.7100 Da

Monoisotopic Mass

708.26294 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(\C=C/[C@H](C=C)C3=CC=C(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C34H44O16/c1-2-18(6-3-17-4-9-20(10-5-17)47-31-28(41)26(39)24(37)22(13-35)49-31)19-7-11-21(12-8-19)48-32-29(42)27(40)25(38)23(50-32)14-45-33-30(43)34(44,15-36)16-46-33/h2-12,18,22-33,35-44H,1,13-16H2/b6-3-/t18-,22+,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,34+/m0/s1

InChI Key

LGZRGQVEEHWEEC-UCHCOMOVSA-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
Hypoxis nyasica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Phenolic glycoside
Linear 1,3-diarylpropanoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Phenol ether
Styrene
Monocyclic benzene moiety
Oxane
Benzenoid
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.31	ALOGPS
logP	-1.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	257.68 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	170.23 m³·mol⁻¹	ChemAxon
Polarizability	69.91 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

163194324

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0154864)

MOL for NP0154864 ((2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0154864 ((2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0154864 ((2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0154864 ((2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0154864 ((2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0154864 ((2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0154864 ((2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0154864 ((2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0154864 ((2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0154864 ((2s,3r,4s,5s,6r)-2-{4-[(1z,3s)-3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)penta-1,4-dien-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)