NP-MRD: Showing NP-Card for Asprelloside B (NP0083881)

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Record Information

Version

2.0

Created at

2022-04-29 04:47:10 UTC

Updated at

2022-04-29 04:47:10 UTC

NP-MRD ID

NP0083881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asprelloside B

Description

Asprelloside B is found in Ilex asprella. Based on a literature review very few articles have been published on [(2S,3R,4R,5R)-2-{[(3S,4aR,6aR,6bS,8aS,11S,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-(sulfooxy)oxan-4-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206472D          

 65 71  0  0  1  0            999 V2000
   10.6145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9022   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  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  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 37 47  1  0  0  0  0
 35 48  2  0  0  0  0
 34 49  1  0  0  0  0
 29 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  6  0  0  0
 51 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 34 57  1  0  0  0  0
 20 58  1  6  0  0  0
 20 59  1  0  0  0  0
 15 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 13 62  1  0  0  0  0
  4 62  1  0  0  0  0
 62 63  1  6  0  0  0
  2 64  2  0  0  0  0
  2 65  2  0  0  0  0
M  END

     RDKit          3D

128134  0  0  0  0  0  0  0  0999 V2000
   -5.5052   -2.8377   -2.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -2.1104   -2.5759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2778   -0.7868   -3.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789    0.4027   -2.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    0.3890   -1.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5249    0.5156   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053    0.9240   -2.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3085    0.2152    0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7143    0.3657    0.1160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1244    1.2011    1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2922    1.8471    0.7331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9182    2.6410    1.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0135    3.6059    2.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2875    0.8664    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4205    1.0113   -1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9414   -0.5538    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1627   -0.7293    1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5042   -0.8964    0.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5494   -1.4783   -1.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    1.5512   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    1.2241    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.6127   -0.0488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7730    1.6331   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -0.6097   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.3517   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -1.1107   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -0.2712   -0.3340 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2598   -0.5949    0.2302 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4029   -1.9197    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -0.5608   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    0.7654   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    1.0907    0.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8811    0.2638    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0610    0.9768   -0.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5507    0.5948   -1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8645    1.0124   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8344    0.1626   -0.8142 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8972    0.9872   -0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3577    0.3985   -1.0125 S   0  0  2  0  0  6  0  0  0  0  0  0
   12.5014    0.8720   -2.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466   -1.1024   -0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6737    0.9337   -0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477   -0.3171    0.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5686   -1.5572    0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1751   -2.6349    1.4215 S   0  0  2  0  0  6  0  0  0  0  0  0
   10.6815   -2.6679    1.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7107   -4.0365    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337   -2.2475    2.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1239    0.7162    0.8432 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7987    1.9182    1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    0.8205    1.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7133   -0.2024    2.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    2.1330    2.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    0.5930    1.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7011    0.6737    2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    1.0024    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.0225    0.7209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5684   -1.2185    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -0.8354   -0.5797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9085   -2.1125   -1.1018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1615   -2.5208   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -3.1260   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737   -2.1481   -2.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -3.1088   -3.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -3.7657   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -2.7335   -3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1129    1.3117   -2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9777    0.8431   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0278    2.5637   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1292    1.9710    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8271    3.1329    1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0922    3.7571    3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2724    1.0943    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3156    1.9403   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6169   -1.2232   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1072   -0.6399    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1728   -1.6824    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6402   -0.7508   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    2.3876   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    1.9314    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    2.2303    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    0.7151    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    2.4240   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.2900   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    1.2181   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -2.2118   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.7585   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -2.1512   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.7323   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53115  1  0
M  END


  Mrv1652304292206472D          

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M  END
> <DATABASE_ID>
NP0083881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@@H](C)CC[C@@]5(CC[C@@]34C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O19S2/c1-20-10-15-41(35(47)58-34-29(45)28(44)27(43)22(18-42)56-34)17-16-38(5)21(32(41)40(20,7)48)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)57-33-30(46)31(60-62(52,53)54)23(19-55-33)59-61(49,50)51/h8,20,22-34,42-46,48H,9-19H2,1-7H3,(H,49,50,51)(H,52,53,54)/t20-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,37-,38+,39+,40+,41-/m0/s1

> <INCHI_KEY>
GTCYPEOPSGOCRI-VGMZBUBDSA-N

> <FORMULA>
C41H66O19S2

> <MOLECULAR_WEIGHT>
927.08

> <EXACT_MASS>
926.363972253

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
95.46128725260064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4R,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-1.702027897997897

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.699481452968766

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.394175489410851

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936801758814

> <JCHEM_POLAR_SURFACE_AREA>
302.56999999999994

> <JCHEM_REFRACTIVITY>
214.16870000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-hydroxy-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid

> <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  O   UNK     0      19.814   0.770   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      19.044  -0.564   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      18.274  -4.565   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      19.814  -4.565   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      18.274  -3.025   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      18.274  -6.105   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334   8.772   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.551  -1.090   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.836  -2.080   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0      10.574   3.437   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      20.377  -1.334   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      17.710   0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   64   65                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   62                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   62                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   59                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   58   59                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   18   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   49                                                  
CONECT   30   29   23   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   49   57                                             
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   47                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   37                                                       
CONECT   48   35                                                            
CONECT   49   34   29   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   34                                                       
CONECT   58   20                                                            
CONECT   59   20   15   60   61                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   13    4   63                                                  
CONECT   63   62                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
[(2S,3R,4R,5R)-2-{[(3S,4ar,6ar,6BS,8as,11S,12R,12as,14ar,14BR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-(sulfooxy)oxan-4-yl]oxidanesulfonate	Generator
[(2S,3R,4R,5R)-2-{[(3S,4ar,6ar,6BS,8as,11S,12R,12as,14ar,14BR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-(sulphooxy)oxan-4-yl]oxidanesulphonate	Generator
[(2S,3R,4R,5R)-2-{[(3S,4ar,6ar,6BS,8as,11S,12R,12as,14ar,14BR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-(sulphooxy)oxan-4-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₄₁H₆₆O₁₉S₂

Average Mass

927.0800 Da

Monoisotopic Mass

926.36397 Da

IUPAC Name

[(3R,4R,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid

Traditional Name

[(3R,4R,5R,6S)-6-{[(3S,4aR,6aR,6bS,8aS,11S,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-hydroxy-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@@H](C)CC[C@@]5(CC[C@@]34C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(C)CC[C@H](O[C@@H]1OC[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1O)C2(C)C

InChI Identifier

InChI=1S/C41H66O19S2/c1-20-10-15-41(35(47)58-34-29(45)28(44)27(43)22(18-42)56-34)17-16-38(5)21(32(41)40(20,7)48)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)57-33-30(46)31(60-62(52,53)54)23(19-55-33)59-61(49,50)51/h8,20,22-34,42-46,48H,9-19H2,1-7H3,(H,49,50,51)(H,52,53,54)/t20-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,37-,38+,39+,40+,41-/m0/s1

InChI Key

GTCYPEOPSGOCRI-VGMZBUBDSA-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
Ilex asprella	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	0.28	ALOGPS
logP	-1.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	302.57 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	214.17 m³·mol⁻¹	ChemAxon
Polarizability	95.46 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

C00052838

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

163183804

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Asprelloside B (NP0083881)

MOL for NP0083881 (Asprelloside B)

3D MOL for NP0083881 (Asprelloside B)

3D SDF for NP0083881 (Asprelloside B)

3D-SDF for NP0083881 (Asprelloside B)

PDB for NP0083881 (Asprelloside B)

3D PDB for NP0083881 (Asprelloside B)

SMILES for NP0083881 (Asprelloside B)

INCHI for NP0083881 (Asprelloside B)

Structure for NP0083881 (Asprelloside B)

3D Structure for NP0083881 (Asprelloside B)