NP-MRD: Showing NP-Card for Asparaside A (NP0083879)

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Record Information

Version

2.0

Created at

2022-04-29 04:47:04 UTC

Updated at

2022-04-29 04:47:05 UTC

NP-MRD ID

NP0083879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asparaside A

Description

Asparaside A is found in Asparagus racemosus . Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-6-yl]butan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206472D          

 80 88  0  0  1  0            999 V2000
   -8.3035    1.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4836    1.3795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1523    2.1350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6409    2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3323    2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0010    2.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896    3.6462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3096    3.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7983    4.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6183    4.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1070    4.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4670    4.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9557    5.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470    5.0664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3157    5.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1583    4.4017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3384    4.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9949    0.7148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3262   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749    0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8436    1.5612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0236    1.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    0.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8662    0.2318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6862    0.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3776   -0.4329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7089   -1.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -0.3420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0689   -1.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -0.9159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7602   -1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -1.4897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4516   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -1.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0310   -0.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -0.6433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1202    0.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510   -0.4616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2595    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -1.2171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2692   -2.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -1.3492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0241   -2.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -0.5432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4275   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   -0.1267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4657    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -0.6752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7171   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1460   -1.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1506   -1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5749   -1.0676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2870   -0.6511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2824    0.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0038   -1.0595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159   -0.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085   -1.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7252   -2.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2963   -2.3010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3010   -3.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178   -3.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795   -1.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -1.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -0.7341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2777    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3836    1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    1.9246    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  2 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
  5 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  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
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
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 59 60  1  6  0  0  0
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 61 62  1  1  0  0  0
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 63 64  1  6  0  0  0
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 58 68  1  0  0  0  0
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 30 76  1  0  0  0  0
 28 77  1  0  0  0  0
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 23 78  1  0  0  0  0
 78 79  1  1  0  0  0
 79 80  1  0  0  0  0
M  END

     RDKit          3D

160168  0  0  0  0  0  0  0  0999 V2000
    7.9750    3.2770   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4737    2.3426    0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    1.0428    0.0473 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6133    0.2406    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7195    0.5018   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8565   -0.4802   -0.4694 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3935   -1.9147   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9552   -0.2265   -1.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0585    0.0914   -0.5203 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4407    1.3929   -0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2978    1.8435    0.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4580    3.3413    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3163    3.7134    1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6121    1.1368    0.0679 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3534    1.4275    1.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4098   -0.3521    0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5812   -1.0013   -0.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2411   -0.7974   -0.8076 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8874   -2.0954   -0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3326   -2.5910   -2.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3696   -2.9257   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -1.1087   -1.4752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9485   -0.3230   -2.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1870   -0.6266    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -1.1366    0.6178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1881   -2.5527    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7024   -0.1104    1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292206472D          

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    9.0178   -3.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795   -1.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -1.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -1.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090   -0.7341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2777    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3836    1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    1.9246    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  2 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
  5 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  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
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 58 57  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 65 66  1  1  0  0  0
 66 67  1  0  0  0  0
 65 68  1  0  0  0  0
 58 68  1  0  0  0  0
 52 69  1  6  0  0  0
 69 70  1  0  0  0  0
 52 71  1  0  0  0  0
 46 71  1  0  0  0  0
 32 72  1  1  0  0  0
 32 73  1  0  0  0  0
 37 73  1  0  0  0  0
 73 74  1  1  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 30 76  1  0  0  0  0
 28 77  1  0  0  0  0
 77 78  1  0  0  0  0
 23 78  1  0  0  0  0
 78 79  1  1  0  0  0
 79 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@](CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H86O23/c1-20(66-45-40(62)36(58)34(56)29(17-52)69-45)9-14-51(65-6)21(2)32-28(74-51)16-27-25-8-7-23-15-24(10-12-49(23,4)26(25)11-13-50(27,32)5)68-46-42(64)39(61)43(31(19-54)71-46)72-48-44(38(60)33(55)22(3)67-48)73-47-41(63)37(59)35(57)30(18-53)70-47/h20-48,52-64H,7-19H2,1-6H3/t20-,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+,51-/m1/s1

> <INCHI_KEY>
BCEQHMUCQRNLQI-ZLAXBQKQSA-N

> <FORMULA>
C51H86O23

> <MOLECULAR_WEIGHT>
1067.226

> <EXACT_MASS>
1066.555989029

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
112.40033585077617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.6150912159999995

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.187355266381012

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750893591515158

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536517

> <JCHEM_POLAR_SURFACE_AREA>
355.2900000000001

> <JCHEM_REFRACTIVITY>
251.1329

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-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  O   UNK     0     -15.500   2.405   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -13.969   2.575   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.351   3.985   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -14.263   5.226   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -11.820   4.155   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -11.202   5.565   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -12.114   6.806   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -13.645   6.637   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -14.557   7.877   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.087   7.708   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -17.000   8.948   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -13.938   9.288   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -14.851  10.528   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -12.408   9.457   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -11.789  10.868   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -11.496   8.217   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.965   8.386   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -13.057   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.676  -0.076   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.526   1.504   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.908   2.914   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.377   3.084   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.465   1.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.084   0.433   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -10.614   0.263   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.171  -0.808   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.790  -2.218   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.641  -0.638   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.729  -1.879   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.198  -1.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.286  -2.950   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.755  -2.781   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.843  -4.022   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.688  -3.852   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.306  -2.442   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       1.925  -1.031   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       0.394  -1.201   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       0.224   0.330   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       1.012   0.210   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.543   0.379   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.455  -0.862   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.218   0.476   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.837  -2.272   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       2.369  -3.739   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       3.987  -3.296   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.316  -2.518   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0       5.645  -4.023   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0       4.988  -1.014   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       6.398  -1.632   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0       6.317  -0.236   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.469   1.296   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.467  -1.260   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.805  -2.023   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.134  -1.245   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.472  -2.008   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.481  -3.548   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.802  -1.230   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      14.140  -1.993   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.469  -1.215   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      15.460   0.325   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      16.807  -1.978   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      18.136  -1.200   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      16.816  -3.518   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      18.154  -4.280   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      15.486  -4.295   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.495  -5.835   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      16.833  -6.598   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      14.148  -3.533   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.365  -0.009   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       7.731   1.394   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       6.849  -2.671   0.000  0.00  0.00           O+0
HETATM   72  H   UNK     0      -0.225  -2.611   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0      -1.137  -1.370   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.518   0.040   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.049  -0.130   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.580  -0.299   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -6.022   0.772   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -6.935   2.013   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -6.316   3.423   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -4.786   3.593   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    5   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   78                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   77                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   76                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   72   73                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   43                                             
CONECT   36   35                                                            
CONECT   37   35   38   39   73                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43   48                                             
CONECT   42   41                                                            
CONECT   43   41   35   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48   71                                             
CONECT   47   46                                                            
CONECT   48   46   41   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   69   71                                             
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   68                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   65   58                                                       
CONECT   69   52   70                                                       
CONECT   70   69                                                            
CONECT   71   52   46                                                       
CONECT   72   32                                                            
CONECT   73   32   37   74   75                                             
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   30                                                       
CONECT   77   28   78                                                       
CONECT   78   77   23   79                                                  
CONECT   79   78   80                                                       
CONECT   80   79                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  176    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₆O₂₃

Average Mass

1067.2260 Da

Monoisotopic Mass

1066.55599 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@](CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C51H86O23/c1-20(66-45-40(62)36(58)34(56)29(17-52)69-45)9-14-51(65-6)21(2)32-28(74-51)16-27-25-8-7-23-15-24(10-12-49(23,4)26(25)11-13-50(27,32)5)68-46-42(64)39(61)43(31(19-54)71-46)72-48-44(38(60)33(55)22(3)67-48)73-47-41(63)37(59)35(57)30(18-53)70-47/h20-48,52-64H,7-19H2,1-6H3/t20-,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+,51-/m1/s1

InChI Key

BCEQHMUCQRNLQI-ZLAXBQKQSA-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
Asparagus racemosus	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	-0.53	ALOGPS
logP	-1.6	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	355.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	251.13 m³·mol⁻¹	ChemAxon
Polarizability	112.4 Å³	ChemAxon
Number of Rings	9	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

C00052832

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

163183846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Asparaside A (NP0083879)

MOL for NP0083879 (Asparaside A)

3D MOL for NP0083879 (Asparaside A)

3D SDF for NP0083879 (Asparaside A)

3D-SDF for NP0083879 (Asparaside A)

PDB for NP0083879 (Asparaside A)

3D PDB for NP0083879 (Asparaside A)

SMILES for NP0083879 (Asparaside A)

INCHI for NP0083879 (Asparaside A)

Structure for NP0083879 (Asparaside A)

3D Structure for NP0083879 (Asparaside A)