NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate (NP0177643)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 15:30:53 UTC

Updated at

2022-09-03 15:30:53 UTC

NP-MRD ID

NP0177643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate

Description

(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8S,9S,11R,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-6-(hydroxymethyl)oxan-3-yl acetate 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. (2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate is found in Astragalus verrucosus. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8S,9S,11R,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-6-(hydroxymethyl)oxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217302D          

 49 55  0  0  1  0            999 V2000
   -3.1635   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -2.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.0366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5680   -2.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3801   -2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -3.4432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3165   -4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -3.2980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3077   -3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6032   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.6764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7637    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  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  1  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 27 36  1  1  0  0  0
 26 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 19  1  6  0  0  0
 46 47  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
   -6.7364    3.0133    2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936    2.1793    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9114    2.6824    0.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8595    0.8400    1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3073    0.1000    0.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2324   -1.0303    0.7111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5116   -0.5639    0.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859   -2.1496   -0.2646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5107   -3.2796    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7137   -1.8423   -1.6328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8956   -1.7529   -2.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3838   -1.7420   -3.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -0.7868   -1.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2335   -0.4908   -0.5544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1666    0.3563   -0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445   -0.1943   -0.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2716   -0.4286   -1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -1.0683   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    0.0736   -0.9921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2246    0.7486   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -0.0594   -0.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1195   -1.2773   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -1.0906   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -0.0819   -0.5333 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3447    1.2048   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737   -0.3989    0.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7803   -0.1276   -0.4299 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0619   -0.8521   -1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    1.2337   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548    1.1825    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9339   -0.2847    0.1350 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9211   -0.6298    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907   -0.1412    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781   -0.1047    2.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644   -2.0307    1.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817   -0.7230    0.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    0.1613    1.5550 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4190    1.0056    1.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    0.8697    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    0.0017    0.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1951   -1.3666    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.4314    0.3470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5260    1.8605    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.9276    0.7209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1629    1.6078    2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    1.0524   -0.1581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0746    0.5476    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -0.2348    1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    1.8259    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    3.5299    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5272    3.7500    2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5183    2.3413    3.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9207    0.7733   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8372   -1.4277    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0419   -0.6843    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2523   -2.5237   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5623   -3.9543   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458   -2.7483   -2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5619   -0.9212   -2.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4451   -2.7224   -2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260   -2.3711   -3.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8324   -1.4636   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364   -1.2496   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    0.5014   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -1.1693   -2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.4822   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -1.8502   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198    1.8273   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    0.3191   -3.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -1.5611   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -2.1681   -0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -2.0884   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -0.7891   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    2.1013   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.4599   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    1.0329   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -1.5300    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -1.2101   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431   -0.2176   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063   -1.7645   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    2.0644   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.5618   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535    1.7812    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5109    1.5595   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2857   -0.7462   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3039    0.0793   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326   -0.9080    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    0.8159    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.5287    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    0.9777    2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1707   -0.4884    3.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934   -2.4500    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   -0.6457    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071    1.0051    2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.7721    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    1.9187    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -1.6591    1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -1.3235    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -2.1806    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -0.0947    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    2.5136   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    2.2550    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    3.0319    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    1.9815    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    1.7794   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.8057    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -1.0412    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275    0.3638    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    1.7492    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    2.7173    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556    2.0315    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 36  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 14  5  1  0
 47 16  1  0
 36 27  1  0
 21 19  1  0
 42 21  1  0
 46 19  1  0
 40 24  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  6
  6 54  1  1
  7 55  1  0
  8 56  1  6
  9 57  1  0
 10 58  1  6
 11 59  1  0
 11 60  1  0
 12 61  1  0
 14 62  1  1
 16 63  1  1
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 20 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  1
 37 93  1  1
 38 94  1  0
 39 95  1  0
 39 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  1
 43101  1  0
 43102  1  0
 44103  1  1
 45104  1  0
 46105  1  6
 48106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  6
 33 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
M  END


  Mrv1652309032217302D          

 49 55  0  0  1  0            999 V2000
   -3.1635   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -2.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.0366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5680   -2.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3801   -2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -3.4432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3165   -4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -3.2980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3077   -3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6032   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.6764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7637    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  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  1  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 27 36  1  1  0  0  0
 26 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 19  1  6  0  0  0
 46 47  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H]2C[C@H](O)[C@@H]3C1(C)C)[C@@]1(C)CC[C@H](O1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O11/c1-19(40)46-28-27(44)26(43)22(17-39)47-31(28)48-24-10-12-38-18-37(38)14-13-34(6)30(36(8)11-9-25(49-36)33(4,5)45)21(42)16-35(34,7)23(37)15-20(41)29(38)32(24,2)3/h20-31,39,41-45H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,34+,35-,36+,37-,38+/m0/s1

> <INCHI_KEY>
BPCILTNDGJOSHT-GPWWGNELSA-N

> <FORMULA>
C38H62O11

> <MOLECULAR_WEIGHT>
694.903

> <EXACT_MASS>
694.429212816

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
76.65501065433271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8S,9S,11R,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-6-(hydroxymethyl)oxan-3-yl acetate

> <JCHEM_LOGP>
1.2700830836666683

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.781202716059067

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679822249751677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8423521182375815

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
177.28080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8S,9S,11R,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-6-(hydroxymethyl)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.905  -1.718   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.912  -2.895   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.436  -4.344   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.396  -2.624   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.404  -3.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.927  -5.250   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.443  -5.521   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.934  -6.427   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.457  -7.876   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.418  -6.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.574  -7.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.090  -7.062   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.105  -4.708   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.326  -0.357   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.908   1.523   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.277   3.018   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.813   3.129   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.625   4.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.438   5.745   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.933   3.624   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.318   5.250   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.393   1.703   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   47                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   46                                             
CONECT   20   19   21                                                       
CONECT   21   20   19   22   42                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   40                                             
CONECT   25   24                                                            
CONECT   26   24   27   37                                                  
CONECT   27   26   28   29   36                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   31   27                                                       
CONECT   37   26   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   24   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   21   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   19   47                                                  
CONECT   47   46   16   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,8S,9S,11R,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,.0,.0,]octadecan-6-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₂O₁₁

Average Mass

694.9030 Da

Monoisotopic Mass

694.42921 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H]2C[C@H](O)[C@@H]3C1(C)C)[C@@]1(C)CC[C@H](O1)C(C)(C)O

InChI Identifier

InChI=1S/C38H62O11/c1-19(40)46-28-27(44)26(43)22(17-39)47-31(28)48-24-10-12-38-18-37(38)14-13-34(6)30(36(8)11-9-25(49-36)33(4,5)45)21(42)16-35(34,7)23(37)15-20(41)29(38)32(24,2)3/h20-31,39,41-45H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,34+,35-,36+,37-,38+/m0/s1

InChI Key

BPCILTNDGJOSHT-GPWWGNELSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633

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
9b,19-cyclo-lanostane-skeleton
Triterpenoid
Cycloartane-skeleton
16-hydroxysteroid
16-beta-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Acetal
Organoheterocyclic compound
Dialkyl ether
Ether
Organooxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	1.27	ChemAxon
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	177.28 m³·mol⁻¹	ChemAxon
Polarizability	76.66 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162868789

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate (NP0177643)

MOL for NP0177643 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate)

3D MOL for NP0177643 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate)

3D SDF for NP0177643 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate)

3D-SDF for NP0177643 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate)

PDB for NP0177643 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate)

3D PDB for NP0177643 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate)

SMILES for NP0177643 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate)

INCHI for NP0177643 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate)

Structure for NP0177643 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate)

3D Structure for NP0177643 ((2r,3r,4s,5s,6r)-2-{[(1s,3r,6s,8s,9s,11r,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-6-(hydroxymethyl)oxan-3-yl acetate)