NP-MRD: Showing NP-Card for 4-epi-curcusone E (NP0042702)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-21 00:17:54 UTC

Updated at

2021-06-30 00:17:56 UTC

NP-MRD ID

NP0042702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-epi-curcusone E

Provided By

JEOL Database JEOL Logo

Description

4-epi-curcusone E is found in Jatropha curcas. 4-epi-curcusone E was first documented in 2013 (Liu, J.-Q., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102173D          

 47 49  0  0  0  0            999 V2000
   -3.2314    2.6565   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    2.3672   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    3.4662   -1.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1424    3.5467   -0.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8326    2.1828    0.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9417    2.3166    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    2.2176    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    2.5621    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    1.0640    0.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4335   -0.2755    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -1.2428    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -2.5314    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -1.0164    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.0286    2.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.8894    0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8483   -0.3324    1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -2.3084    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.6543   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -3.9443   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -1.4225   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -1.4149   -2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.2155   -0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2878    0.9831   -0.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6041    3.6756   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    1.9121   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    3.2604   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    4.4402   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    3.9159    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    4.2912   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.9130   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    2.0442   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    2.3113    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.7358    2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.4887    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    2.6558    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    1.3741    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.4192    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -3.3796    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -2.6093    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -2.6205    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -0.4761    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -2.9943    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -4.2861   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -4.7188   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -3.8457   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    0.0889   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.8829   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
  6  7  2  3  0  0  0
  9  5  1  0  0  0  0
  2  1  2  3  0  0  0
  5  4  1  0  0  0  0
  9 36  1  1  0  0  0
  4  3  1  0  0  0  0
 23 47  1  6  0  0  0
 15 22  1  0  0  0  0
  3  2  1  0  0  0  0
 23  2  1  0  0  0  0
 13 11  1  0  0  0  0
 23  9  1  0  0  0  0
 22 23  1  0  0  0  0
 22 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 17  2  0  0  0  0
 17 15  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
 15 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  0  0  0  0
 22 46  1  6  0  0  0
  9 10  1  0  0  0  0
 15 16  1  1  0  0  0
 10 37  1  0  0  0  0
  5 30  1  6  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 16 41  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.2314    2.6565   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    2.3672   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    3.4662   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    3.5467   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    2.1828    0.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9417    2.3166    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    2.2176    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    2.5621    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    1.0640    0.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4335   -0.2755    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -1.2428    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -2.5314    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -1.0164    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.0286    2.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.8894    0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8483   -0.3324    1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -2.3084    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.6543   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -3.9443   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -1.4225   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -1.4149   -2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.2155   -0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2878    0.9831   -0.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6041    3.6756   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    1.9121   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    3.2604   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    4.4402   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    3.9159    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    4.2912   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.9130   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    2.0442   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    2.3113    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.7358    2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.4887    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    2.6558    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    1.3741    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.4192    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -3.3796    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -2.6093    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -2.6205    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -0.4761    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -2.9943    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -4.2861   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -4.7188   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -3.8457   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    0.0889   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.8829   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
 10 11  2  0
  6  7  2  3
  9  5  1  0
  2  1  2  3
  5  4  1  0
  9 36  1  1
  4  3  1  0
 23 47  1  6
 15 22  1  0
  3  2  1  0
 23  2  1  0
 13 11  1  0
 23  9  1  0
 22 23  1  0
 22 20  1  0
 20 18  1  0
 18 17  2  0
 17 15  1  0
 20 21  2  0
 11 12  1  0
 18 19  1  0
 15 13  1  0
 13 14  2  0
  5  6  1  0
 22 46  1  6
  9 10  1  0
 15 16  1  1
 10 37  1  0
  5 30  1  6
  4 28  1  0
  4 29  1  0
  3 26  1  0
  3 27  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  7 31  1  0
  7 32  1  0
  1 24  1  0
  1 25  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 16 41  1  0
M  END


  Mrv1652306212102173D          

 47 49  0  0  0  0            999 V2000
   -3.2314    2.6565   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    2.3672   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    3.4662   -1.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1424    3.5467   -0.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8326    2.1828    0.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9417    2.3166    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    2.2176    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    2.5621    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    1.0640    0.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4335   -0.2755    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -1.2428    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -2.5314    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -1.0164    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.0286    2.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.8894    0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8483   -0.3324    1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -2.3084    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.6543   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -3.9443   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -1.4225   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -1.4149   -2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.2155   -0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2878    0.9831   -0.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6041    3.6756   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    1.9121   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    3.2604   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    4.4402   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    3.9159    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    4.2912   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.9130   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    2.0442   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    2.3113    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.7358    2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.4887    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    2.6558    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    1.3741    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.4192    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -3.3796    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -2.6093    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -2.6205    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -0.4761    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -2.9943    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -4.2861   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -4.7188   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -3.8457   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    0.0889   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.8829   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
  6  7  2  3  0  0  0
  9  5  1  0  0  0  0
  2  1  2  3  0  0  0
  5  4  1  0  0  0  0
  9 36  1  1  0  0  0
  4  3  1  0  0  0  0
 23 47  1  6  0  0  0
 15 22  1  0  0  0  0
  3  2  1  0  0  0  0
 23  2  1  0  0  0  0
 13 11  1  0  0  0  0
 23  9  1  0  0  0  0
 22 23  1  0  0  0  0
 22 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 17  2  0  0  0  0
 17 15  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
 15 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  0  0  0  0
 22 46  1  6  0  0  0
  9 10  1  0  0  0  0
 15 16  1  1  0  0  0
 10 37  1  0  0  0  0
  5 30  1  6  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])=C(C(=O)[C@]1([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])C([H])=C(C2=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-10(2)14-7-6-11(3)16-15(14)8-12(4)19(22)20(23)9-13(5)18(21)17(16)20/h8-9,14-17,23H,1,3,6-7H2,2,4-5H3/t14-,15-,16-,17-,20-/m0/s1

> <INCHI_KEY>
GLIADXUPICDEPH-LLYLOPHFSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.74742735956112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,6aS,7R,10aS,10bR)-3a-hydroxy-2,5-dimethyl-10-methylidene-7-(prop-1-en-2-yl)-1H,3aH,4H,6aH,7H,8H,9H,10H,10aH,10bH-cyclohexa[e]azulene-1,4-dione

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.625374770333334

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.91742476849007

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.187604462384858

> <JCHEM_PKA_STRONGEST_BASIC>
-4.028876668226803

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
91.88319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,6aS,7R,10aS,10bR)-3a-hydroxy-2,5-dimethyl-10-methylidene-7-(prop-1-en-2-yl)-6aH,7H,8H,9H,10aH,10bH-cyclohexa[e]azulene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.2314    2.6565   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    2.3672   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    3.4662   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    3.5467   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    2.1828    0.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9417    2.3166    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    2.2176    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    2.5621    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    1.0640    0.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4335   -0.2755    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -1.2428    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -2.5314    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -1.0164    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.0286    2.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.8894    0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8483   -0.3324    1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -2.3084    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.6543   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -3.9443   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -1.4225   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -1.4149   -2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.2155   -0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2878    0.9831   -0.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6041    3.6756   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    1.9121   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    3.2604   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    4.4402   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    3.9159    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    4.2912   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.9130   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    2.0442   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    2.3113    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.7358    2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.4887    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    2.6558    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    1.3741    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.4192    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -3.3796    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -2.6093    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -2.6205    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -0.4761    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -2.9943    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -4.2861   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -4.7188   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -3.8457   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    0.0889   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.8829   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
 10 11  2  0
  6  7  2  3
  9  5  1  0
  2  1  2  3
  5  4  1  0
  9 36  1  1
  4  3  1  0
 23 47  1  6
 15 22  1  0
  3  2  1  0
 23  2  1  0
 13 11  1  0
 23  9  1  0
 22 23  1  0
 22 20  1  0
 20 18  1  0
 18 17  2  0
 17 15  1  0
 20 21  2  0
 11 12  1  0
 18 19  1  0
 15 13  1  0
 13 14  2  0
  5  6  1  0
 22 46  1  6
  9 10  1  0
 15 16  1  1
 10 37  1  0
  5 30  1  6
  4 28  1  0
  4 29  1  0
  3 26  1  0
  3 27  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  7 31  1  0
  7 32  1  0
  1 24  1  0
  1 25  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 16 41  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.231   2.656  -0.509  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.947   2.367  -0.776  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.978   3.466  -1.149  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.142   3.547  -0.115  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.833   2.183   0.105  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.942   2.317   1.151  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.236   2.218   0.802  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.552   2.562   2.586  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.220   1.064   0.418  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.434  -0.276   0.675  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.158  -1.243   1.392  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.471  -2.531   1.800  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.573  -1.016   1.794  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.889  -1.029   2.985  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.644  -0.889   0.682  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.848  -0.332   1.193  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.956  -2.308   0.269  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.460  -2.654  -0.924  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.464  -3.944  -1.643  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.845  -1.423  -1.458  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.138  -1.415  -2.454  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.269  -0.216  -0.648  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.288   0.983  -0.707  0.00  0.00           C+0
HETATM   24  H   UNK     0      -3.604   3.676  -0.573  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.959   1.912  -0.204  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.561   3.260  -2.143  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.477   4.440  -1.216  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.280   3.916   0.828  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.880   4.291  -0.441  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.304   1.913  -0.853  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.540   2.044  -0.226  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.033   2.311   1.535  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.950   1.736   2.975  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.979   3.489   2.682  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.430   2.656   3.235  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.730   1.374   1.343  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.453  -0.419   0.321  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.104  -3.380   1.414  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.513  -2.609   2.891  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.493  -2.620   1.419  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.822  -0.476   2.161  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.476  -2.994   0.927  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.440  -4.286  -1.824  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.980  -4.719  -1.067  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.972  -3.846  -2.607  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.194   0.089  -1.160  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.746   0.883  -1.660  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    1    3   23                                                  
CONECT    3    4    2   26   27                                             
CONECT    4    5    3   28   29                                             
CONECT    5    9    4    6   30                                             
CONECT    6    8    7    5                                                  
CONECT    7    6   31   32                                                  
CONECT    8    6   33   34   35                                             
CONECT    9    5   36   23   10                                             
CONECT   10   11    9   37                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   38   39   40                                             
CONECT   13   11   15   14                                                  
CONECT   14   13                                                            
CONECT   15   22   17   13   16                                             
CONECT   16   15   41                                                       
CONECT   17   18   15   42                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18   43   44   45                                             
CONECT   20   22   18   21                                                  
CONECT   21   20                                                            
CONECT   22   15   23   20   46                                             
CONECT   23   47    2    9   22                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    7                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
   -3.2314    2.6565   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    2.3672   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    3.4662   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424    3.5467   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    2.1828    0.1048 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9417    2.3166    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    2.2176    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    2.5621    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    1.0640    0.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4335   -0.2755    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -1.2428    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -2.5314    1.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5730   -1.0164    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.0286    2.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.8894    0.6819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8483   -0.3324    1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -2.3084    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.6543   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -3.9443   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -1.4225   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -1.4149   -2.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.2155   -0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2878    0.9831   -0.7073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6041    3.6756   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9591    1.9121   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    3.2604   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    4.4402   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    3.9159    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    4.2912   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.9130   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    2.0442   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    2.3113    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.7358    2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    3.4887    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    2.6558    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301    1.3741    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.4192    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -3.3796    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -2.6093    2.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -2.6205    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224   -0.4761    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761   -2.9943    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -4.2861   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -4.7188   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -3.8457   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    0.0889   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    0.8829   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
 10 11  2  0
  6  7  2  3
  9  5  1  0
  2  1  2  3
  5  4  1  0
  9 36  1  1
  4  3  1  0
 23 47  1  6
 15 22  1  0
  3  2  1  0
 23  2  1  0
 13 11  1  0
 23  9  1  0
 22 23  1  0
 22 20  1  0
 20 18  1  0
 18 17  2  0
 17 15  1  0
 20 21  2  0
 11 12  1  0
 18 19  1  0
 15 13  1  0
 13 14  2  0
  5  6  1  0
 22 46  1  6
  9 10  1  0
 15 16  1  1
 10 37  1  0
  5 30  1  6
  4 28  1  0
  4 29  1  0
  3 26  1  0
  3 27  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  7 31  1  0
  7 32  1  0
  1 24  1  0
  1 25  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 16 41  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₃

Average Mass

312.4090 Da

Monoisotopic Mass

312.17254 Da

IUPAC Name

(3aS,6aS,7R,10aS,10bR)-3a-hydroxy-2,5-dimethyl-10-methylidene-7-(prop-1-en-2-yl)-1H,3aH,4H,6aH,7H,8H,9H,10H,10aH,10bH-cyclohexa[e]azulene-1,4-dione

Traditional Name

(3aS,6aS,7R,10aS,10bR)-3a-hydroxy-2,5-dimethyl-10-methylidene-7-(prop-1-en-2-yl)-6aH,7H,8H,9H,10aH,10bH-cyclohexa[e]azulene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])=C(C(=O)[C@]1([H])[C@@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])C([H])=C(C2=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H24O3/c1-10(2)14-7-6-11(3)16-15(14)8-12(4)19(22)20(23)9-13(5)18(21)17(16)20/h8-9,14-17,23H,1,3,6-7H2,2,4-5H3/t14-,15-,16-,17-,20-/m0/s1

InChI Key

GLIADXUPICDEPH-LLYLOPHFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Jatropha curcas	JEOL database	Liu, J.-Q., et. al, Phytochem. 96, 265 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.23	ALOGPS
logP	3.63	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.88 m³·mol⁻¹	ChemAxon
Polarizability	34.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Liu, J.-Q., et al. (2013). Liu, J.-Q., et. al, Phytochem. 96, 265 (2013). Phytochem..

Showing NP-Card for 4-epi-curcusone E (NP0042702)

MOL for NP0042702 (4-epi-curcusone E)

3D MOL for NP0042702 (4-epi-curcusone E)

3D SDF for NP0042702 (4-epi-curcusone E)

3D-SDF for NP0042702 (4-epi-curcusone E)

PDB for NP0042702 (4-epi-curcusone E)

3D PDB for NP0042702 (4-epi-curcusone E)

SMILES for NP0042702 (4-epi-curcusone E)

INCHI for NP0042702 (4-epi-curcusone E)

Structure for NP0042702 (4-epi-curcusone E)

3D Structure for NP0042702 (4-epi-curcusone E)