NP-MRD: Showing NP-Card for Aginoside (NP0081937)

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Record Information

Version

2.0

Created at

2022-04-29 02:59:59 UTC

Updated at

2022-04-29 02:59:59 UTC

NP-MRD ID

NP0081937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aginoside

Description

(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,15'R,16'R,18'S,19'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-15',19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Aginoside is found in Allium ampeloprasum , Allium giganteum and Allium leucanthum. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,15'R,16'R,18'S,19'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-15',19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205002D          

 74 83  0  0  1  0            999 V2000
    2.7320   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.3166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8150    1.0059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6386    0.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0089    0.2207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5556   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9582    1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2253    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.5463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5574   -0.0337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6817   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.2787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2494   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    1.7911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1678    1.1018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5381    0.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0848   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -0.2768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1091    0.4604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3442    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.2456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8497    1.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    2.6721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0436    2.7201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4969    2.0308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1266    1.2936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5800    0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    2.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6078    4.2425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4314    4.2904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8847    3.6011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5144    2.8639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6908    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    2.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083    3.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6253    5.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0786    4.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9022    4.4343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2725    5.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8192    5.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    5.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0961    5.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3555    3.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124    3.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544    4.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247    5.6690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3483    5.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    6.4542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2653    7.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4417    7.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0714    6.3583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2478    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    7.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    7.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422    6.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125    7.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    3.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    2.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  6  0  0  0
  8 10  1  6  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  6  0  0  0
  5 20  1  6  0  0  0
  3 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  6  0  0  0
 27 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  6  0  0  0
 34 37  1  1  0  0  0
 33 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 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
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  6  0  0  0
 45 46  1  0  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 52 55  1  6  0  0  0
 51 56  1  1  0  0  0
 50 57  1  6  0  0  0
 40 58  1  1  0  0  0
 59 58  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 59 64  1  0  0  0  0
 64 65  1  1  0  0  0
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 62 67  1  6  0  0  0
 61 68  1  6  0  0  0
 68 69  1  0  0  0  0
 32 70  1  1  0  0  0
 70 71  1  0  0  0  0
 26 72  1  1  0  0  0
 24 73  1  6  0  0  0
 22 74  1  6  0  0  0
M  END

     RDKit          3D

156165  0  0  0  0  0  0  0  0999 V2000
   11.3348    1.3249   -1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7079    0.5985   -0.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5616   -0.2269   -1.0575 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8247   -1.6200   -0.5612 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4975   -2.1564   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5097   -1.2148   -0.6069 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1640   -1.2107    0.0167 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5379   -2.5506   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -2.6215    0.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7810   -3.1080    1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386   -1.3709   -0.3041 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9146   -1.3829    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.4511   -0.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0823   -0.0736   -0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.5938   -1.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9025    0.3883   -1.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    0.7126   -1.0553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3305    2.2381   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936    2.6314   -0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219    0.3204    0.3349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7348   -0.3599    0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982    0.2952    1.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9076   -0.4185    2.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5537   -1.6277    2.1611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8356   -2.7132    2.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958   -2.4034    4.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8203   -2.0131    0.7530 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.9761    0.8428   -2.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8721    1.2997    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851    2.3356    0.1241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9679    3.5905    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4869    3.8717    1.8698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7664    3.2413    3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4262    3.6397    3.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9609    3.6021    1.9957 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2782    3.5540    3.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2742    3.4143   -0.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0232    0.6901   -1.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4667    0.5605   -2.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219    1.0420   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.0876    0.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3114   -0.0630    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.0889   -0.6106 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0674    1.2197   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    1.0946   -1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2416    0.1227   -0.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3622    0.5642    0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7918   -1.5223    0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292205002D          

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   -1.1370    4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -0.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    2.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  6  0  0  0
  8 10  1  6  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  6  0  0  0
  5 20  1  6  0  0  0
  3 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  6  0  0  0
 27 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  6  0  0  0
 34 37  1  1  0  0  0
 33 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 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
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  6  0  0  0
 45 46  1  0  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 54  1  0  0  0  0
 52 55  1  6  0  0  0
 51 56  1  1  0  0  0
 50 57  1  6  0  0  0
 40 58  1  1  0  0  0
 59 58  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 59 64  1  0  0  0  0
 64 65  1  1  0  0  0
 63 66  1  6  0  0  0
 62 67  1  6  0  0  0
 61 68  1  6  0  0  0
 68 69  1  0  0  0  0
 32 70  1  1  0  0  0
 70 71  1  0  0  0  0
 26 72  1  1  0  0  0
 24 73  1  6  0  0  0
 22 74  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C50H82O24/c1-18-5-8-50(66-16-18)19(2)32-28(74-50)10-22-20-9-24(54)23-11-27(25(55)12-49(23,4)21(20)6-7-48(22,32)3)67-45-40(64)37(61)41(31(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)29(13-51)68-46)42(35(59)30(14-52)69-47)72-44-38(62)33(57)26(56)17-65-44/h18-47,51-64H,5-17H2,1-4H3/t18-,19+,20-,21+,22+,23-,24-,25-,26-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1

> <INCHI_KEY>
REIZDYUGEPBIJP-SOIZRHQQSA-N

> <FORMULA>
C50H82O24

> <MOLECULAR_WEIGHT>
1067.182

> <EXACT_MASS>
1066.51960352

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
112.31504987761225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,15'R,16'R,18'S,19'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15',19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-3.50379110933333

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.193946679605586

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755405991427617

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352

> <JCHEM_POLAR_SURFACE_AREA>
375.52000000000004

> <JCHEM_REFRACTIVITY>
246.0606000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,15'R,16'R,18'S,19'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15',19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <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       5.100  -0.785   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.408   0.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.255   1.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.792   1.788   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.483   0.412   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.637  -0.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.006   0.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.255   2.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.887   2.871   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.778   2.396   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.469   1.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.374  -0.063   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.606  -1.585   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.508   0.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.532  -0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.013  -0.421   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.028   0.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.563   3.254   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.026   3.343   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.180   2.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.871   0.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.025  -0.606   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.487  -0.517   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.204   0.859   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.642   2.146   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.741   0.949   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.432   2.325   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.586   3.612   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.277   4.988   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.815   5.077   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.661   3.791   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.970   2.415   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.816   1.128   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.198   3.880   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.506   6.454   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.043   6.543   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.735   7.919   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.272   8.009   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.118   6.722   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.427   5.346   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.890   5.256   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.273   4.059   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.810   4.149   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.655   6.812   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.963   9.385   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -10.500   9.474   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.347   8.188   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.884   8.277   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.575   9.653   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.729  10.940   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -11.192  10.851   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -15.113   9.743   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.730   6.991   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -11.596   6.668   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.888   9.206   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.579  10.582   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.117  10.672   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -8.808  12.048   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.962  13.335   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.424  13.245   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.733  11.869   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.196  11.779   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -5.578  14.532   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -8.653  14.711   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -10.345  12.137   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -11.037  13.514   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.431   6.275   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -2.122   7.651   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -0.359  -1.803   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       2.335   4.720   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   20                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   14   18                                             
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16                                                            
CONECT   20    5                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   74                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23    2   25   73                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   72                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   70                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   58                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42                                                            
CONECT   48   41   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   52                                                            
CONECT   56   51                                                            
CONECT   57   50                                                            
CONECT   58   40   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   68                                                  
CONECT   62   61   63   67                                                  
CONECT   63   62   64   66                                                  
CONECT   64   63   59   65                                                  
CONECT   65   64                                                            
CONECT   66   63                                                            
CONECT   67   62                                                            
CONECT   68   61   69                                                       
CONECT   69   68                                                            
CONECT   70   32   71                                                       
CONECT   71   70                                                            
CONECT   72   26                                                            
CONECT   73   24                                                            
CONECT   74   22                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  166    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₈₂O₂₄

Average Mass

1067.1820 Da

Monoisotopic Mass

1066.51960 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

InChI Identifier

InChI=1S/C50H82O24/c1-18-5-8-50(66-16-18)19(2)32-28(74-50)10-22-20-9-24(54)23-11-27(25(55)12-49(23,4)21(20)6-7-48(22,32)3)67-45-40(64)37(61)41(31(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)29(13-51)68-46)42(35(59)30(14-52)69-47)72-44-38(62)33(57)26(56)17-65-44/h18-47,51-64H,5-17H2,1-4H3/t18-,19+,20-,21+,22+,23-,24-,25-,26-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41-,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1

InChI Key

REIZDYUGEPBIJP-SOIZRHQQSA-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
Allium ampeloprasum	Plant	KNApSAcK
Allium giganteum	Plant	KNApSAcK
Allium leucanthum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
Hydroxysteroid
6-hydroxysteroid
2-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-1.2	ALOGPS
logP	-3.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	375.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	246.06 m³·mol⁻¹	ChemAxon
Polarizability	112.32 Å³	ChemAxon
Number of Rings	10	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

163061018

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aginoside (NP0081937)

MOL for NP0081937 (Aginoside)

3D MOL for NP0081937 (Aginoside)

3D SDF for NP0081937 (Aginoside)

3D-SDF for NP0081937 (Aginoside)

PDB for NP0081937 (Aginoside)

3D PDB for NP0081937 (Aginoside)

SMILES for NP0081937 (Aginoside)

INCHI for NP0081937 (Aginoside)

Structure for NP0081937 (Aginoside)

3D Structure for NP0081937 (Aginoside)