NP-MRD: Showing NP-Card for Musutakeside I. Egonol primeveroside (NP0025668)

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Record Information

Version

2.0

Created at

2021-06-19 17:44:06 UTC

Updated at

2021-06-29 23:50:45 UTC

NP-MRD ID

NP0025668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Musutakeside I. Egonol primeveroside

Provided By

JEOL Database JEOL Logo

Description

Musutakeside I. Egonol primeveroside is found in Laetiporus sulphureus, Laetiporus sulphureus var. miniatus, Laetiporus sulphureus var.miniatus and Styrax japonica. Musutakeside I. Egonol primeveroside was first documented in 2004 (PMID: 15643559). Based on a literature review very few articles have been published on Masutakeside (PMID: 17202674).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119443D          

 80 85  0  0  0  0            999 V2000
    0.2537    0.3621    7.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.6814    6.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.7539    5.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -1.7845    4.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -1.9925    3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -3.1375    2.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2813   -4.4711    2.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1913   -4.5584    1.4431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8075   -4.6044    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -4.2575   -0.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2445   -2.8419   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -2.4086   -2.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2007   -0.8714   -1.9689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0665   -0.3120   -2.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    1.1187   -2.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0597    1.6281   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9207    3.3597   -3.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    1.6241   -3.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8324    1.9312   -4.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -2.9160   -3.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4443   -4.4270   -3.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1184   -4.8483   -4.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2909    4.8416    5.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    5.9323    5.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1011    1.1108    4.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    0.0559    4.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    1.3460    6.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3308    2.1398   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    3.6174    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    3.6803   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    4.1341   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    0.8456   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    2.4295   -4.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.4226   -3.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
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M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
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   -0.4196   -5.7671   -4.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -4.3923   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -6.4112   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -1.3046    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    1.0412    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    3.1700    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    5.1284    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    2.6970    5.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    5.8004    5.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    6.8712    5.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 13 14  1  0
 38 39  2  0
 39 34  1  0
 38 37  1  0
 28 10  1  0
 28 26  1  0
  5  4  1  0
 26 24  1  0
  4  3  2  0
 37 42  1  0
 42 41  1  0
 41 40  1  0
 40 38  1  0
  3 44  1  0
  5  6  1  0
 24 12  1  0
  6  7  1  0
 31 30  1  0
  7  8  1  0
  8  9  1  0
 30  5  2  0
  3  2  1  0
 31 44  2  0
  2  1  1  0
 12 11  1  0
 11 10  1  0
 24 25  1  0
 26 27  1  0
 44 43  1  0
 43 33  1  0
 33 32  2  0
 32 31  1  0
 22 15  1  0
 22 20  1  0
 20 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 15 14  1  0
 12 13  1  0
 10  9  1  0
 25 69  1  0
 10 55  1  1
 24 68  1  6
 26 70  1  1
 27 71  1  0
 28 72  1  6
 29 73  1  0
 13 57  1  0
 13 58  1  0
 12 56  1  1
  4 48  1  0
 30 74  1  0
 32 75  1  0
 35 76  1  0
 36 77  1  0
 39 78  1  0
 41 79  1  0
 41 80  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 21 65  1  0
 23 67  1  0
 15 59  1  6
 18 62  1  6
 19 63  1  0
 20 64  1  1
 22 66  1  6
 17 60  1  0
 17 61  1  0
M  END


  Mrv1652306192119443D          

 80 85  0  0  0  0            999 V2000
    0.2537    0.3621    7.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.6814    6.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.7539    5.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -1.7845    4.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -1.9925    3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -3.1375    2.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2813   -4.4711    2.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1913   -4.5584    1.4431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8075   -4.6044    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -4.2575   -0.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2445   -2.8419   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -2.4086   -2.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2007   -0.8714   -1.9689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0665   -0.3120   -2.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    1.1187   -2.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0597    1.6281   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    1.5875   -0.4234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3182    2.5589   -1.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4264    3.8099   -0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    2.8733   -2.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9207    3.3597   -3.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    1.6241   -3.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8324    1.9312   -4.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -2.9160   -3.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6730   -2.6295   -4.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -4.4270   -3.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1184   -4.8483   -4.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -4.8000   -2.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6228   -6.2299   -2.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.1523    2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -0.1193    2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    0.8797    2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    1.6168    3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    2.7725    3.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    3.4780    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    4.5890    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    4.9748    3.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    4.3018    4.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    3.2048    4.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    4.8416    5.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    5.9323    5.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9975    6.0226    3.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    1.1108    4.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    0.0559    4.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    1.3460    6.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.2357    6.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    0.2981    8.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -2.4386    5.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -2.8954    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -3.2382    3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -4.6394    3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -5.2739    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -5.4856    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -3.7195    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -4.7307   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -2.7866   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.5403   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.5186   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.4581   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    0.5611   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.8453    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    2.1398   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    3.6174    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    3.6803   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    4.1341   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    0.8456   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    2.4295   -4.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.4226   -3.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -3.0580   -5.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -4.9594   -3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -5.7671   -4.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -4.3923   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -6.4112   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -1.3046    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    1.0412    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    3.1700    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    5.1284    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    2.6970    5.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    5.8004    5.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    6.8712    5.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 13 14  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 38 37  1  0  0  0  0
 28 10  1  0  0  0  0
 28 26  1  0  0  0  0
  5  4  1  0  0  0  0
 26 24  1  0  0  0  0
  4  3  2  0  0  0  0
 37 42  1  0  0  0  0
 42 41  1  0  0  0  0
 41 40  1  0  0  0  0
 40 38  1  0  0  0  0
  3 44  1  0  0  0  0
  5  6  1  0  0  0  0
 24 12  1  0  0  0  0
  6  7  1  0  0  0  0
 31 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 30  5  2  0  0  0  0
  3  2  1  0  0  0  0
 31 44  2  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 44 43  1  0  0  0  0
 43 33  1  0  0  0  0
 33 32  2  0  0  0  0
 32 31  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 15 14  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 25 69  1  0  0  0  0
 10 55  1  1  0  0  0
 24 68  1  6  0  0  0
 26 70  1  1  0  0  0
 27 71  1  0  0  0  0
 28 72  1  6  0  0  0
 29 73  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 12 56  1  1  0  0  0
  4 48  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  0  0  0  0
 35 76  1  0  0  0  0
 36 77  1  0  0  0  0
 39 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 21 65  1  0  0  0  0
 23 67  1  0  0  0  0
 15 59  1  6  0  0  0
 18 62  1  6  0  0  0
 19 63  1  0  0  0  0
 20 64  1  1  0  0  0
 22 66  1  6  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])C3=C([H])C4=C(OC(=C4[H])C4=C([H])C([H])=C5OC([H])([H])OC5=C4[H])C(OC([H])([H])[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O14/c1-37-21-8-14(7-16-10-19(43-28(16)21)15-4-5-18-20(9-15)42-13-41-18)3-2-6-38-30-27(36)25(34)24(33)22(44-30)12-40-29-26(35)23(32)17(31)11-39-29/h4-5,7-10,17,22-27,29-36H,2-3,6,11-13H2,1H3/t17-,22-,23+,24-,25+,26-,27-,29+,30-/m1/s1

> <INCHI_KEY>
JKLGFSBPEZTFTQ-BBYTVRTPSA-N

> <FORMULA>
C30H36O14

> <MOLECULAR_WEIGHT>
620.604

> <EXACT_MASS>
620.210505839

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.47866782392382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.21970165766666697

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.462148732885368

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.92830732532721

> <JCHEM_PKA_STRONGEST_BASIC>
-2.942018672635064

> <JCHEM_POLAR_SURFACE_AREA>
199.13

> <JCHEM_REFRACTIVITY>
147.17890000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
    0.2537    0.3621    7.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.6814    6.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.7539    5.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -1.7845    4.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -1.9925    3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -3.1375    2.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -4.4711    2.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -4.5584    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -4.6044    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -4.2575   -0.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2445   -2.8419   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -2.4086   -2.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2007   -0.8714   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -0.3120   -2.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    1.1187   -2.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0597    1.6281   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    1.5875   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    2.5589   -1.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4264    3.8099   -0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    2.8733   -2.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9207    3.3597   -3.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    1.6241   -3.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8324    1.9312   -4.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -2.9160   -3.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6730   -2.6295   -4.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -4.4270   -3.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1184   -4.8483   -4.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -4.8000   -2.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6228   -6.2299   -2.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.1523    2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -0.1193    2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    0.8797    2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    1.6168    3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    2.7725    3.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    3.4780    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    4.5890    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    4.9748    3.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    4.3018    4.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    3.2048    4.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    4.8416    5.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    5.9323    5.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975    6.0226    3.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    1.1108    4.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    0.0559    4.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    1.3460    6.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.2357    6.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    0.2981    8.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -2.4386    5.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -2.8954    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -3.2382    3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -4.6394    3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -5.2739    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -5.4856    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -3.7195    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -4.7307   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -2.7866   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.5403   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.5186   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.4581   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    0.5611   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.8453    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    2.1398   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    3.6174    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    3.6803   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    4.1341   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    0.8456   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    2.4295   -4.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.4226   -3.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -3.0580   -5.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -4.9594   -3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -5.7671   -4.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -4.3923   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -6.4112   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -1.3046    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    1.0412    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    3.1700    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    5.1284    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    2.6970    5.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    5.8004    5.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    6.8712    5.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 13 14  1  0
 38 39  2  0
 39 34  1  0
 38 37  1  0
 28 10  1  0
 28 26  1  0
  5  4  1  0
 26 24  1  0
  4  3  2  0
 37 42  1  0
 42 41  1  0
 41 40  1  0
 40 38  1  0
  3 44  1  0
  5  6  1  0
 24 12  1  0
  6  7  1  0
 31 30  1  0
  7  8  1  0
  8  9  1  0
 30  5  2  0
  3  2  1  0
 31 44  2  0
  2  1  1  0
 12 11  1  0
 11 10  1  0
 24 25  1  0
 26 27  1  0
 44 43  1  0
 43 33  1  0
 33 32  2  0
 32 31  1  0
 22 15  1  0
 22 20  1  0
 20 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 18 19  1  0
 20 21  1  0
 22 23  1  0
 15 14  1  0
 12 13  1  0
 10  9  1  0
 25 69  1  0
 10 55  1  1
 24 68  1  6
 26 70  1  1
 27 71  1  0
 28 72  1  6
 29 73  1  0
 13 57  1  0
 13 58  1  0
 12 56  1  1
  4 48  1  0
 30 74  1  0
 32 75  1  0
 35 76  1  0
 36 77  1  0
 39 78  1  0
 41 79  1  0
 41 80  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 21 65  1  0
 23 67  1  0
 15 59  1  6
 18 62  1  6
 19 63  1  0
 20 64  1  1
 22 66  1  6
 17 60  1  0
 17 61  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.254   0.362   7.003  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.498  -0.681   6.396  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.430  -0.754   5.014  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.188  -1.785   4.437  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.231  -1.992   3.049  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.039  -3.138   2.481  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.281  -4.471   2.508  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.191  -4.558   1.443  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.808  -4.604   0.156  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.108  -4.258  -0.889  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.245  -2.842  -0.954  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.130  -2.409  -2.002  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.201  -0.871  -1.969  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.067  -0.312  -2.333  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.044   1.119  -2.346  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.060   1.628  -1.003  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.366   1.587  -0.423  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.318   2.559  -1.133  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.426   3.810  -0.436  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.829   2.873  -2.549  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.921   3.360  -3.350  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.239   1.624  -3.192  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.832   1.931  -4.536  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.677  -2.916  -3.383  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.673  -2.630  -4.371  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.444  -4.427  -3.349  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.118  -4.848  -4.603  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.483  -4.800  -2.199  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.623  -6.230  -2.160  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.495  -1.152   2.196  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.284  -0.119   2.749  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.143   0.880   2.219  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.614   1.617   3.286  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.498   2.773   3.417  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.923   3.478   2.265  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.770   4.589   2.360  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.180   4.975   3.616  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.777   4.302   4.743  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.942   3.205   4.678  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.291   4.842   5.881  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.064   5.932   5.338  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.997   6.023   3.900  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.101   1.111   4.446  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.294   0.056   4.130  0.00  0.00           C+0
HETATM   45  H   UNK     0      -0.100   1.346   6.678  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.326   0.236   6.820  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.096   0.298   8.084  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.756  -2.439   5.097  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.372  -2.895   1.464  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.957  -3.238   3.075  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.840  -4.639   3.497  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.008  -5.274   2.330  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.377  -5.486   1.577  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.507  -3.720   1.523  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.078  -4.731  -0.686  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.135  -2.787  -1.775  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.453  -0.540  -0.955  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.970  -0.519  -2.665  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.890   1.458  -2.811  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.747   0.561  -0.483  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.270   1.845   0.635  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.331   2.140  -1.145  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.651   3.617   0.492  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.085   3.680  -2.544  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.266   4.134  -2.863  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.006   0.846  -3.286  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.584   2.430  -4.917  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.250  -2.423  -3.700  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.347  -3.058  -5.189  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.400  -4.959  -3.264  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.420  -5.767  -4.450  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.486  -4.392  -2.375  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.135  -6.411  -1.346  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.511  -1.305   1.119  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.380   1.041   1.177  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.588   3.170   1.276  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.092   5.128   1.476  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.646   2.697   5.590  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.111   5.800   5.633  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.694   6.871   5.766  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3    4   44    2                                                  
CONECT    4    5    3   48                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7   49   50                                             
CONECT    7    6    8   51   52                                             
CONECT    8    7    9   53   54                                             
CONECT    9    8   10                                                       
CONECT   10   28   11    9   55                                             
CONECT   11   12   10                                                       
CONECT   12   24   11   13   56                                             
CONECT   13   14   12   57   58                                             
CONECT   14   13   15                                                       
CONECT   15   22   16   14   59                                             
CONECT   16   17   15                                                       
CONECT   17   18   16   60   61                                             
CONECT   18   20   17   19   62                                             
CONECT   19   18   63                                                       
CONECT   20   22   18   21   64                                             
CONECT   21   20   65                                                       
CONECT   22   15   20   23   66                                             
CONECT   23   22   67                                                       
CONECT   24   26   12   25   68                                             
CONECT   25   24   69                                                       
CONECT   26   28   24   27   70                                             
CONECT   27   26   71                                                       
CONECT   28   29   10   26   72                                             
CONECT   29   28   73                                                       
CONECT   30   31    5   74                                                  
CONECT   31   30   44   32                                                  
CONECT   32   33   31   75                                                  
CONECT   33   34   43   32                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   76                                                  
CONECT   36   35   37   77                                                  
CONECT   37   36   38   42                                                  
CONECT   38   39   37   40                                                  
CONECT   39   38   34   78                                                  
CONECT   40   41   38                                                       
CONECT   41   42   40   79   80                                             
CONECT   42   37   41                                                       
CONECT   43   44   33                                                       
CONECT   44    3   31   43                                                  
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   39                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
    0.2537    0.3621    7.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.6814    6.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.7539    5.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -1.7845    4.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -1.9925    3.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -3.1375    2.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -4.4711    2.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -4.5584    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -4.6044    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -4.2575   -0.8890 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2445   -2.8419   -0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -2.4086   -2.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2007   -0.8714   -1.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665   -0.3120   -2.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    1.1187   -2.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0597    1.6281   -1.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3662    1.5875   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    2.5589   -1.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4264    3.8099   -0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    2.8733   -2.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9207    3.3597   -3.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    1.6241   -3.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8324    1.9312   -4.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -2.9160   -3.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6730   -2.6295   -4.3713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -4.4270   -3.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1184   -4.8483   -4.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -4.8000   -2.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6228   -6.2299   -2.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.1523    2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -0.1193    2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    0.8797    2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    1.6168    3.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    2.7725    3.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    3.4780    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703    4.5890    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    4.9748    3.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    4.3018    4.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417    3.2048    4.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    4.8416    5.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    5.9323    5.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975    6.0226    3.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    1.1108    4.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    0.0559    4.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    1.3460    6.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    0.2357    6.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    0.2981    8.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556   -2.4386    5.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -2.8954    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -3.2382    3.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -4.6394    3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -5.2739    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770   -5.4856    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -3.7195    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -4.7307   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -2.7866   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.5403   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -0.5186   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.4581   -2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    0.5611   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    1.8453    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3308    2.1398   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    3.6174    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    3.6803   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664    4.1341   -2.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    0.8456   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    2.4295   -4.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.4226   -3.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -3.0580   -5.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   -4.9594   -3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -5.7671   -4.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -4.3923   -2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -6.4112   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -1.3046    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    1.0412    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    3.1700    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    5.1284    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    2.6970    5.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    5.8004    5.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    6.8712    5.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
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 17 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₄

Average Mass

620.6040 Da

Monoisotopic Mass

620.21051 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])C3=C([H])C4=C(OC(=C4[H])C4=C([H])C([H])=C5OC([H])([H])OC5=C4[H])C(OC([H])([H])[H])=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C30H36O14/c1-37-21-8-14(7-16-10-19(43-28(16)21)15-4-5-18-20(9-15)42-13-41-18)3-2-6-38-30-27(36)25(34)24(33)22(44-30)12-40-29-26(35)23(32)17(31)11-39-29/h4-5,7-10,17,22-27,29-36H,2-3,6,11-13H2,1H3/t17-,22-,23+,24-,25+,26-,27-,29+,30-/m1/s1

InChI Key

JKLGFSBPEZTFTQ-BBYTVRTPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Laetiporus sulphureus	LOTUS Database	35616633
Laetiporus sulphureus var. miniatus	JEOL database	Yoshikawa, K., et al, Chem. Pharm. Bull. 49, 327 (2001)
Laetiporus sulphureus var.miniatus	Fungi	KNApSAcK
Styrax japonica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Neolignan skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzodioxole
Benzofuran
Anisole
Alkyl aryl ether
Oxane
Fatty acyl
Benzenoid
Furan
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Polyol
Ether
Oxacycle
Acetal
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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	0.7	ALOGPS
logP	0.22	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	199.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	147.18 m³·mol⁻¹	ChemAxon
Polarizability	63.48 Å³	ChemAxon
Number of Rings	6	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

8826873

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10651516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yun KJ, Min BS, Kim JY, Lee KT: Styraxoside A isolated from the stem bark of Styrax japonica inhibits lipopolysaccharide-induced expression of inducible nitric oxide synthase and cyclooxygenase-2 in RAW 264.7 cells by suppressing nuclear factor-kappa B activation. Biol Pharm Bull. 2007 Jan;30(1):139-44. doi: 10.1248/bpb.30.139. [PubMed:17202674 ]
Min BS, Oh SR, Ahn KS, Kim JH, Lee J, Kim DY, Kim EH, Lee HK: Anti-complement activity of norlignans and terpenes from the stem bark of Styrax japonica. Planta Med. 2004 Dec;70(12):1210-5. doi: 10.1055/s-2004-835853. [PubMed:15643559 ]
Yoshikawa, K., et al. (2001). Yoshikawa, K., et al, Chem. Pharm. Bull. 49, 327 (2001). Chem. Pharm. Bull..

Showing NP-Card for Musutakeside I. Egonol primeveroside (NP0025668)

MOL for NP0025668 (Musutakeside I. Egonol primeveroside)

3D MOL for NP0025668 (Musutakeside I. Egonol primeveroside)

3D SDF for NP0025668 (Musutakeside I. Egonol primeveroside)

3D-SDF for NP0025668 (Musutakeside I. Egonol primeveroside)

PDB for NP0025668 (Musutakeside I. Egonol primeveroside)

3D PDB for NP0025668 (Musutakeside I. Egonol primeveroside)

SMILES for NP0025668 (Musutakeside I. Egonol primeveroside)

INCHI for NP0025668 (Musutakeside I. Egonol primeveroside)

Structure for NP0025668 (Musutakeside I. Egonol primeveroside)

3D Structure for NP0025668 (Musutakeside I. Egonol primeveroside)