NP-MRD: Showing NP-Card for (+)-Peregrinoside I (NP0077524)

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Record Information

Version

2.0

Created at

2022-04-28 22:39:45 UTC

Updated at

2022-04-28 22:39:45 UTC

NP-MRD ID

NP0077524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Peregrinoside I

Description

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4R,5R,6R)-6-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. (+)-Peregrinoside I is found in Astragalus verrucosus. Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-2-{[(2R,3R,4R,5R,6R)-6-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200392D          

 56 63  0  0  1  0            999 V2000
   -0.5318   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2803   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8121   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2803   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -0.5346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1561   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8758   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -2.0864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7833   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2485   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7167    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3024   -1.0634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6195   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    0.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9393    1.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565    1.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9017    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8998    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    2.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9230    1.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -0.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9682   -0.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    0.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2197    0.7767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4076    0.9219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8758    0.2912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0636    0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    1.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    2.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0030    2.8140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7227    3.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9106    3.7352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3788    3.1045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6591    2.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667    3.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    4.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    4.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    2.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439    0.4863    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
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  1  0  0  0
 16 20  1  1  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 29  1  1  0  0  0
 13 30  1  1  0  0  0
 12 31  1  6  0  0  0
  7 32  1  1  0  0  0
  5 32  1  1  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  1  0  0  0
 40 43  1  6  0  0  0
 39 44  1  6  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
 48 52  1  1  0  0  0
 47 53  1  6  0  0  0
 46 54  1  6  0  0  0
 38 55  1  6  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

126133  0  0  0  0  0  0  0  0999 V2000
   10.0612    0.3252    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    1.3882    1.1314 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5289    2.2109    0.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7417    1.5360   -0.1411 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4177    1.9511   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515    0.9304    0.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6042    1.1761    1.2528 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7176    2.6010    1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418    2.9517    2.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    1.0376    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -0.2420    0.4104 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6194   -0.3772    0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.2397    1.0841 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0480   -0.4188    1.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.2172    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340   -0.8264    0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0022   -0.4580   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -0.6628   -0.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8516    0.5634    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    0.7577   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138   -0.4519   -0.5121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7217   -0.6958   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -0.5809   -0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4752    0.2474   -0.6716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7998    0.2793   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7718   -0.0173    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5518    1.2644   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4559    2.2433   -0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5977    3.4060    0.5004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5799    4.4894    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6288    3.0017    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8520    3.9860    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2546    1.5925   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506   -2.0759   -0.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2861   -2.5336   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2808   -2.7347   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -1.5944    0.2651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3634   -1.4231    1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -1.8615   -0.2880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4479   -3.1327    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -3.2488   -0.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5179   -4.5284    0.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -2.1965    0.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2381   -2.3558    0.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6405   -2.3772   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -3.6555    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077   -0.6305   -0.7702 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6638   -1.7023   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    0.5225   -1.1399 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0476    1.6340   -1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081    1.6780   -1.4875 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1247    0.6231   -2.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9050    1.6772   -1.2666 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5902    1.2500   -2.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1813    0.7125   -0.1088 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5270    0.4917    0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.3901    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3013   -0.6924    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4464    0.4708    3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4155    1.9152    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    0.4336    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301    0.0150    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978    0.4981    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    3.3187    0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    2.7044    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    2.1612    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3055   -0.9022    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.6277    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -1.0002    2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    0.4090    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.9114    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631    0.8175    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -1.1958   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021    0.5844   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    0.6278    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    1.4368    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    1.3256    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023    1.4440   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4268   -0.3754    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9163    0.4316   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3941    1.1301   -2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400   -0.6913   -2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5986   -0.2305    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3878   -0.8102   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0756    1.5255    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2716    1.2190   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5328    2.6698   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6385    4.3569    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0229    5.4456    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664    4.5237   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6824    2.8922    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0786    2.0629    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2213    3.8541    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56126  1  0
M  END


  Mrv1652304292200392D          

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 20 29  1  1  0  0  0
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 12 31  1  6  0  0  0
  7 32  1  1  0  0  0
  5 32  1  1  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 35  1  1  0  0  0
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 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
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 46 54  1  6  0  0  0
 38 55  1  6  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3CC[C@]45C[C@]44CC[C@]6(C)[C@H]([C@@H](O)C[C@@]6(C)[C@@H]4C[C@H](O)[C@H]5C3(C)C)[C@@]3(C)CC[C@H](O3)C(C)(C)O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O14/c1-19-26(46)27(47)29(49)34(52-19)55-31-22(17-43)53-35(30(50)28(31)48)54-24-10-12-42-18-41(42)14-13-38(6)33(40(8)11-9-25(56-40)37(4,5)51)21(45)16-39(38,7)23(41)15-20(44)32(42)36(24,2)3/h19-35,43-51H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35-,38+,39-,40+,41-,42+/m0/s1

> <INCHI_KEY>
MVOZKCSOZSGLSW-CKXVOUGRSA-N

> <FORMULA>
C42H70O14

> <MOLECULAR_WEIGHT>
799.008

> <EXACT_MASS>
798.476556934

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.76355930303151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4R,5R,6R)-6-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.10503199433333527

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.493019153517025

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94469640240757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.87594324450591

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999994

> <JCHEM_REFRACTIVITY>
198.99890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4R,5R,6R)-6-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-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      -0.993  -0.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.516  -1.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.523  -2.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.993  -2.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.516  -1.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.523  -0.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.032  -0.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.025  -2.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.501  -3.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.985  -3.895   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.462  -5.343   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.541  -1.904   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.064  -0.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.071   0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.555   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.603  -0.506   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.031  -1.985   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.756  -2.849   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.479  -2.508   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.548   0.710   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.220   2.096   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.745   1.885   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.017   0.369   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.659  -0.357   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.813   2.996   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.880   4.106   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.702   4.063   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.923   1.928   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.240   1.523   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.736   0.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.172  -3.399   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.039   0.179   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.665  -4.022   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.305  -4.513   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.032  -2.082   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.025  -0.905   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.541  -1.176   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.533   0.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.010   1.450   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.494   1.721   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.501   0.544   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.985   0.815   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.971   3.169   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -7.003   2.627   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.480   4.076   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.472   5.253   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.949   6.701   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.433   6.972   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.440   5.795   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.964   4.347   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.924   6.066   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.910   8.421   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.942   7.879   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.988   4.982   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.049  -0.270   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.042   0.908   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   33   34                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   32                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   15   32                                             
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   18   31                                             
CONECT   13   12   14   16   30                                             
CONECT   14   13   15                                                       
CONECT   15   14    7                                                       
CONECT   16   13   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17                                                            
CONECT   20   16   21   24   29                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   22   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   20                                                            
CONECT   30   13                                                            
CONECT   31   12                                                            
CONECT   32    7    5                                                       
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    2   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   55                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   39   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49                                                            
CONECT   52   48                                                            
CONECT   53   47                                                            
CONECT   54   46                                                            
CONECT   55   38   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₀O₁₄

Average Mass

799.0080 Da

Monoisotopic Mass

798.47656 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3CC[C@]45C[C@]44CC[C@]6(C)[C@H]([C@@H](O)C[C@@]6(C)[C@@H]4C[C@H](O)[C@H]5C3(C)C)[C@@]3(C)CC[C@H](O3)C(C)(C)O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C42H70O14/c1-19-26(46)27(47)29(49)34(52-19)55-31-22(17-43)53-35(30(50)28(31)48)54-24-10-12-42-18-41(42)14-13-38(6)33(40(8)11-9-25(56-40)37(4,5)51)21(45)16-39(38,7)23(41)15-20(44)32(42)36(24,2)3/h19-35,43-51H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35-,38+,39-,40+,41-,42+/m0/s1

InChI Key

MVOZKCSOZSGLSW-CKXVOUGRSA-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
Astragalus verrucosus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
16-hydroxysteroid
16-beta-hydroxysteroid
Hydroxysteroid
6-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
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	ALOGPS
logP	0.11	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	228.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	199 m³·mol⁻¹	ChemAxon
Polarizability	88.76 Å³	ChemAxon
Number of Rings	8	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

163042821

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Peregrinoside I (NP0077524)

MOL for NP0077524 ((+)-Peregrinoside I)

3D MOL for NP0077524 ((+)-Peregrinoside I)

3D SDF for NP0077524 ((+)-Peregrinoside I)

3D-SDF for NP0077524 ((+)-Peregrinoside I)

PDB for NP0077524 ((+)-Peregrinoside I)

3D PDB for NP0077524 ((+)-Peregrinoside I)

SMILES for NP0077524 ((+)-Peregrinoside I)

INCHI for NP0077524 ((+)-Peregrinoside I)

Structure for NP0077524 ((+)-Peregrinoside I)

3D Structure for NP0077524 ((+)-Peregrinoside I)