NP-MRD: Showing NP-Card for (2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate (NP0287235)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 16:12:37 UTC

Updated at

2022-09-09 16:12:37 UTC

NP-MRD ID

NP0287235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate

Description

(2S,3S,4aS,5R,8aS)-5-[(3E)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate is found in Baccharis glutinosa. Based on a literature review very few articles have been published on (2S,3S,4aS,5R,8aS)-5-[(3E)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092218122D          

 55 57  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    3.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  6  0  0  0
 35 52  1  0  0  0  0
 52 53  1  0  0  0  0
  8 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

115117  0  0  0  0  0  0  0  0999 V2000
   -2.4169    7.1045   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922    6.4525    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    5.2897    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    4.7224    2.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    4.6121    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193    5.0499   -0.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    3.3963    0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    2.6895    0.0163 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2409    1.2883   -0.0870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3715    1.0843   -0.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556    0.2753   -0.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1906   -0.9895   -0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -1.9600   -0.1465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6629   -3.2807   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -4.3148   -0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -5.6210   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -6.7801    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -5.8022   -1.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   -1.5919   -0.2029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1700   -2.5873    0.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1102   -3.1798   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0204   -4.2371   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -2.7887   -1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -0.2586    0.5014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8350    0.0842    0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941    0.2093    1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970    0.5645    2.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658    0.0090    2.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    0.7166   -0.3312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9818    2.0355   -0.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274    2.8451   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    4.2355   -0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895    2.2951   -2.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    0.4165   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    0.5323   -0.0596 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0828   -0.1423    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   -0.0433   -0.9158 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9882   -1.3128   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150   -1.8771   -2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360   -2.0094   -2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   -0.8659   -2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410   -3.2387   -2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -3.5276   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910   -4.2949   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494   -4.6598   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8529   -5.4599    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593   -4.3311   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   -0.1730    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -1.4162    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175    0.9968    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    2.2585    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    2.0161   -0.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5383    2.8735    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    2.7107    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016    4.3225    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    6.5302   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    7.3371   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    8.1240   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    6.9606    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    5.1044    3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    4.9812    3.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    3.6016    2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    3.1770   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    0.8088    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    0.0297    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -2.0126    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -3.5488   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -3.2670   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687   -6.5975    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -7.7048   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753   -6.9727   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -1.3846   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7636   -3.7483    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4825   -5.0771    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5932   -4.6476   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.3926    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8423    1.1958    3.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2593    1.0616    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3551   -0.3694    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    0.4885   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    4.5114    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445    4.4166   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4266    4.8918   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.6165   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.6895   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    0.2781    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -0.3698    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -1.1869    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.7326   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -1.3459   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -2.1197   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -1.2088   -3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -2.8559   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417    0.1168   -2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060   -0.9443   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424   -0.9862   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698   -4.1094   -2.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6285   -4.1602   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9129   -2.6399   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6335   -4.9778    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9114   -5.5392    1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2337   -6.4529    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -2.3542    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275   -1.4637    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -1.4314    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    1.0225    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    2.6623   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    3.0049    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    2.2895   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    2.5669    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    3.6204    2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    1.8688    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    4.5525    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    5.0140    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680    4.5039   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 37 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 53  8  1  0
 29 11  1  0
 52 35  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  4 60  1  0
  4 61  1  0
  4 62  1  0
  8 63  1  6
  9 64  1  1
 34 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  6
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 46100  1  0
 46101  1  0
 46102  1  0
 49103  1  0
 49104  1  0
 49105  1  0
 50106  1  0
 51107  1  0
 51108  1  0
 52109  1  6
 54110  1  0
 54111  1  0
 54112  1  0
 55113  1  0
 55114  1  0
 55115  1  0
 11 65  1  1
 13 66  1  1
 14 67  1  0
 14 68  1  0
 17 69  1  0
 17 70  1  0
 17 71  1  0
 19 72  1  6
 22 73  1  0
 22 74  1  0
 22 75  1  0
 24 76  1  1
 27 77  1  0
 27 78  1  0
 27 79  1  0
 29 80  1  6
 32 81  1  0
 32 82  1  0
 32 83  1  0
M  END


  Mrv1652309092218122D          

 55 57  0  0  1  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    3.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  6  0  0  0
 35 52  1  0  0  0  0
 52 53  1  0  0  0  0
  8 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1[C@H](C[C@@]2(C)[C@H](CC\C(C)=C\COC(C)=O)C(C)=CC[C@@H]2C1(C)C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O14/c1-13-23(3)38(47)55-37-31(20-41(12)30(16-14-22(2)18-19-48-25(5)42)24(4)15-17-33(41)40(37,10)11)53-39-36(52-29(9)46)35(51-28(8)45)34(50-27(7)44)32(54-39)21-49-26(6)43/h13,15,18,30-37,39H,14,16-17,19-21H2,1-12H3/b22-18+,23-13-/t30-,31+,32-,33-,34-,35+,36-,37-,39-,41+/m1/s1

> <INCHI_KEY>
ZRBUZSLHKGFAPO-LHOYWPMNSA-N

> <FORMULA>
C41H60O14

> <MOLECULAR_WEIGHT>
776.917

> <EXACT_MASS>
776.398306612

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
84.45935320322519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4aS,5R,8aS)-5-[(3E)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
5.443390742666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.080757468295753

> <JCHEM_POLAR_SURFACE_AREA>
176.26

> <JCHEM_REFRACTIVITY>
198.00390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4aS,5R,8aS)-5-[(3E)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.965   6.761   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.298   5.991   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   53                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   11   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    9   35                                                       
CONECT   35   34   36   37   52                                             
CONECT   36   35                                                            
CONECT   37   35   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   37   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   35   53                                                  
CONECT   53   52    8   54   55                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4AS,5R,8as)-5-[(3E)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₄₁H₆₀O₁₄

Average Mass

776.9170 Da

Monoisotopic Mass

776.39831 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@@H]1[C@H](C[C@@]2(C)[C@H](CC\C(C)=C\COC(C)=O)C(C)=CC[C@@H]2C1(C)C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C41H60O14/c1-13-23(3)38(47)55-37-31(20-41(12)30(16-14-22(2)18-19-48-25(5)42)24(4)15-17-33(41)40(37,10)11)53-39-36(52-29(9)46)35(51-28(8)45)34(50-27(7)44)32(54-39)21-49-26(6)43/h13,15,18,30-37,39H,14,16-17,19-21H2,1-12H3/b22-18+,23-13-/t30-,31+,32-,33-,34-,35+,36-,37-,39-,41+/m1/s1

InChI Key

ZRBUZSLHKGFAPO-LHOYWPMNSA-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
Baccharis glutinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Labdane diterpenoid
Diterpenoid
Hexacarboxylic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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

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

162899286

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate (NP0287235)

MOL for NP0287235 ((2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0287235 ((2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0287235 ((2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0287235 ((2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

PDB for NP0287235 ((2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0287235 ((2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0287235 ((2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0287235 ((2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

Structure for NP0287235 ((2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0287235 ((2s,3s,4as,5r,8as)-5-[(3e)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,1,4a,6-tetramethyl-3-{[(2r,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-2,3,4,5,8,8a-hexahydronaphthalen-2-yl (2z)-2-methylbut-2-enoate)