NP-MRD: Showing NP-Card for (-)-Globuloside B (NP0080633)

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Record Information

Version

2.0

Created at

2022-04-29 01:38:27 UTC

Updated at

2022-04-29 01:38:27 UTC

NP-MRD ID

NP0080633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Globuloside B

Description

(1S,4aS,5R,7aS)-7-[(benzoyloxy)methyl]-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. (-)-Globuloside B is found in Globularia trichosantha. Based on a literature review very few articles have been published on (1S,4aS,5R,7aS)-7-[(benzoyloxy)methyl]-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203382D          

 57 63  0  0  1  0            999 V2000
    1.3028    6.5804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4959    6.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    7.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1988    7.8065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0057    7.9781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5578    7.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3647    7.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    8.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    8.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    6.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    7.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    5.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    5.1826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1520    4.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9770    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8970    3.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0900    3.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    5.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    5.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    5.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    6.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    6.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    5.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    4.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  3 10  1  6  0  0  0
 10 11  1  0  0  0  0
  1 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 17 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 42 44  1  1  0  0  0
 44 45  1  0  0  0  0
 41 46  1  6  0  0  0
 40 47  1  1  0  0  0
 15 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
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   -2.7903   -0.1979    3.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    1.0667    3.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    1.7939    2.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    2.9389    2.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353    3.2919    3.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9953   -1.6047    1.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6034    2.1745    3.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    2.2258    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    0.0666    3.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    1.8368    3.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    0.4061    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    1.3089    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -0.9966    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
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 29 78  1  6
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 27 76  1  1
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 25 74  1  6
 26 75  1  0
M  END


  Mrv1652304292203382D          

 57 63  0  0  1  0            999 V2000
    1.3028    6.5804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4959    6.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562    7.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1988    7.8065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0057    7.9781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5578    7.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3647    7.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    8.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    8.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    6.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    7.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    5.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    5.1826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1520    4.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9770    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8970    3.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0900    3.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    5.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    5.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    5.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317    6.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    6.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    5.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    4.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  3 10  1  6  0  0  0
 10 11  1  0  0  0  0
  1 12  1  6  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 17 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 42 44  1  1  0  0  0
 44 45  1  0  0  0  0
 41 46  1  6  0  0  0
 40 47  1  1  0  0  0
 15 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@@H](OC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5[C@@H]4CC=C5CO)C=C(COC(=O)C4=CC=CC=C4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O19/c39-11-17-6-7-19-21(15-52-36(25(17)19)57-38-32(47)30(45)28(43)24(13-41)55-38)34(49)53-22-10-18(14-51-33(48)16-4-2-1-3-5-16)26-20(22)8-9-50-35(26)56-37-31(46)29(44)27(42)23(12-40)54-37/h1-6,8-10,15,19-20,22-32,35-47H,7,11-14H2/t19-,20-,22+,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,35+,36+,37+,38+/m1/s1

> <INCHI_KEY>
POILUOKEDPTHIF-PWNIDLQLSA-N

> <FORMULA>
C38H46O19

> <MOLECULAR_WEIGHT>
806.767

> <EXACT_MASS>
806.263329261

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
81.00007902479997

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,5R,7aS)-7-[(benzoyloxy)methyl]-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-2.382724290333333

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42747082974384

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905985976471255

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847615635643

> <JCHEM_POLAR_SURFACE_AREA>
290.04999999999995

> <JCHEM_REFRACTIVITY>
189.24409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,5R,7aS)-7-[(benzoyloxy)methyl]-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       2.432  12.283   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.926  11.963   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.105  13.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.371  14.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.877  14.892   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.908  13.748   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.414  14.068   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.353  16.357   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.659  15.717   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.611  12.787   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.642  13.932   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.462  11.139   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.987   9.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.017   8.530   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.557   8.530   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.033   7.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.541   7.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.035   6.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.004   7.889   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.480   9.354   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.454  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.122  -7.700   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.455  -2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.462   9.776   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.994   9.615   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.899  10.861   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.273  12.267   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.430  10.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.336  11.946   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.867  11.785   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.494  10.378   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.588   9.132   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.057   9.293   0.000  0.00  0.00           C+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3   11                                                       
CONECT   11   10                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   48                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   13                                                       
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   28   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   37                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
CONECT   48   15   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AS,5R,7as)-7-[(benzoyloxy)methyl]-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-5-yl (1S,4as,7as)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₃₈H₄₆O₁₉

Average Mass

806.7670 Da

Monoisotopic Mass

806.26333 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@@H](OC(=O)C4=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5[C@@H]4CC=C5CO)C=C(COC(=O)C4=CC=CC=C4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H46O19/c39-11-17-6-7-19-21(15-52-36(25(17)19)57-38-32(47)30(45)28(43)24(13-41)55-38)34(49)53-22-10-18(14-51-33(48)16-4-2-1-3-5-16)26-20(22)8-9-50-35(26)56-37-31(46)29(44)27(42)23(12-40)54-37/h1-6,8-10,15,19-20,22-32,35-47H,7,11-14H2/t19-,20-,22+,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,35+,36+,37+,38+/m1/s1

InChI Key

POILUOKEDPTHIF-PWNIDLQLSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Globularia trichosantha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Monoterpenoid
Benzoate ester
Aromatic monoterpenoid
Benzoic acid or derivatives
Benzoyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	-0.17	ALOGPS
logP	-2.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	290.05 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	189.24 m³·mol⁻¹	ChemAxon
Polarizability	81 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163067455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Globuloside B (NP0080633)

MOL for NP0080633 ((-)-Globuloside B)

3D MOL for NP0080633 ((-)-Globuloside B)

3D SDF for NP0080633 ((-)-Globuloside B)

3D-SDF for NP0080633 ((-)-Globuloside B)

PDB for NP0080633 ((-)-Globuloside B)

3D PDB for NP0080633 ((-)-Globuloside B)

SMILES for NP0080633 ((-)-Globuloside B)

INCHI for NP0080633 ((-)-Globuloside B)

Structure for NP0080633 ((-)-Globuloside B)

3D Structure for NP0080633 ((-)-Globuloside B)