NP-MRD: Showing NP-Card for illioliganfunone B (NP0040160)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:24:07 UTC

Updated at

2021-06-30 00:13:55 UTC

NP-MRD ID

NP0040160

Secondary Accession Numbers

None

Natural Product Identification

Common Name

illioliganfunone B

Provided By

JEOL Database JEOL Logo

Description

Illioliganfunone B belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. illioliganfunone B is found in Illicium oligandrum. illioliganfunone B was first documented in 2011 (Ma, S.-G., et al.). Based on a literature review very few articles have been published on Illioliganfunone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100243D          

 56 59  0  0  0  0            999 V2000
   -2.7702    6.2059    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    4.8975    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    4.3283    2.1216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4302    3.5115    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    3.4149   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.6250   -0.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4738    3.5457   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    1.6145   -1.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3349    0.6877   -1.9372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0017   -0.7578   -2.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4435   -0.6658   -3.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -1.5921   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.2563   -1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -2.6070   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -3.3966   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -4.7413   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -5.2986   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -4.5397    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -3.1625   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -2.3055    1.0392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3959   -1.5952    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -1.7264    3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -6.6342   -0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -6.8533   -2.1705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3895   -5.6553   -2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    0.6551   -0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    1.7118    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.7620    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    2.7580    2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    2.9240    3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    6.9577    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    6.5535    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    4.1838    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    3.6975    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    5.1352    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    3.9703   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    3.9520   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    2.0539   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.0810   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.1429   -2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.6501   -4.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -0.0436   -4.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.2526   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -2.5906   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.7359   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -1.1088   -3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -2.9803   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -4.9996    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.9291    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.5683    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -0.9225    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.1756    3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -2.3792    3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -7.2594   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -7.5904   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.0577    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
 19 18  1  0  0  0  0
 29 28  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 27 28  2  0  0  0  0
 21 22  2  3  0  0  0
  4  3  1  0  0  0  0
 16 17  1  0  0  0  0
  3  2  1  0  0  0  0
 18 17  2  0  0  0  0
  2  1  2  3  0  0  0
 29 30  2  0  0  0  0
 16 15  2  0  0  0  0
  6  7  1  6  0  0  0
 27  6  1  0  0  0  0
 15 14  1  0  0  0  0
 14 19  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  1  0  0  0
 29  4  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
 10 12  1  0  0  0  0
 18 48  1  0  0  0  0
 15 47  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
  5 36  1  0  0  0  0
 28 56  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  2 33  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  6  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
M  END

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.7702    6.2059    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    4.8975    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    4.3283    2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    3.5115    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    3.4149   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.6250   -0.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4738    3.5457   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    1.6145   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.6877   -1.9372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0017   -0.7578   -2.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4435   -0.6658   -3.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -1.5921   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.2563   -1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -2.6070   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -3.3966   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -4.7413   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -5.2986   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -4.5397    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -3.1625   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -2.3055    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -1.5952    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -1.7264    3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -6.6342   -0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -6.8533   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -5.6553   -2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    0.6551   -0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    1.7118    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.7620    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    2.7580    2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    2.9240    3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    6.9577    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    6.5535    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    4.1838    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    3.6975    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    5.1352    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    3.9703   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    3.9520   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    2.0539   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.0810   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.1429   -2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.6501   -4.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -0.0436   -4.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.2526   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -2.5906   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.7359   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -1.1088   -3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -2.9803   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -4.9996    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.9291    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.5683    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -0.9225    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.1756    3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -2.3792    3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -7.2594   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -7.5904   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.0577    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 20 21  1  0
 19 18  1  0
 29 28  1  0
  4  5  2  0
  5  6  1  0
 27 28  2  0
 21 22  2  3
  4  3  1  0
 16 17  1  0
  3  2  1  0
 18 17  2  0
  2  1  2  3
 29 30  2  0
 16 15  2  0
  6  7  1  6
 27  6  1  0
 15 14  1  0
 14 19  2  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
  6  8  1  0
  8  9  1  0
  9 26  1  0
 26 27  1  0
 25 16  1  0
  9 10  1  0
 10 13  1  1
 29  4  1  0
 10 11  1  0
 19 20  1  0
 10 12  1  0
 18 48  1  0
 15 47  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
  5 36  1  0
 28 56  1  0
  3 34  1  0
  3 35  1  0
  2 33  1  0
  1 31  1  0
  1 32  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  6
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
M  END


  Mrv1652306212100243D          

 56 59  0  0  0  0            999 V2000
   -2.7702    6.2059    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    4.8975    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    4.3283    2.1216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4302    3.5115    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    3.4149   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.6250   -0.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4738    3.5457   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    1.6145   -1.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3349    0.6877   -1.9372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0017   -0.7578   -2.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4435   -0.6658   -3.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -1.5921   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.2563   -1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -2.6070   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -3.3966   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -4.7413   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -5.2986   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -4.5397    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -3.1625   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -2.3055    1.0392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3959   -1.5952    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -1.7264    3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -6.6342   -0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -6.8533   -2.1705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3895   -5.6553   -2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    0.6551   -0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    1.7118    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.7620    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    2.7580    2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    2.9240    3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    6.9577    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    6.5535    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    4.1838    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    3.6975    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    5.1352    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    3.9703   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    3.9520   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    2.0539   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.0810   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.1429   -2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.6501   -4.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -0.0436   -4.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.2526   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -2.5906   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.7359   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -1.1088   -3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -2.9803   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -4.9996    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.9291    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.5683    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -0.9225    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.1756    3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -2.3792    3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -7.2594   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -7.5904   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.0577    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
 19 18  1  0  0  0  0
 29 28  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 27 28  2  0  0  0  0
 21 22  2  3  0  0  0
  4  3  1  0  0  0  0
 16 17  1  0  0  0  0
  3  2  1  0  0  0  0
 18 17  2  0  0  0  0
  2  1  2  3  0  0  0
 29 30  2  0  0  0  0
 16 15  2  0  0  0  0
  6  7  1  6  0  0  0
 27  6  1  0  0  0  0
 15 14  1  0  0  0  0
 14 19  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  1  0  0  0
 29  4  1  0  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
 10 12  1  0  0  0  0
 18 48  1  0  0  0  0
 15 47  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
  5 36  1  0  0  0  0
 28 56  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  2 33  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  6  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040160

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])=C(C(=O)C([H])=C1O[C@]([H])(C2([H])[H])C(OC1=C(C([H])=C2OC([H])([H])OC2=C1[H])C([H])([H])C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O6/c1-5-7-15-9-19-20(28-14-27-19)11-18(15)30-23(3,4)22-13-24(26)12-16(8-6-2)17(25)10-21(24)29-22/h5-6,9-12,22,26H,1-2,7-8,13-14H2,3-4H3/t22-,24+/m1/s1

> <INCHI_KEY>
ROQCXACMZVWUIL-VWNXMTODSA-N

> <FORMULA>
C24H26O6

> <MOLECULAR_WEIGHT>
410.466

> <EXACT_MASS>
410.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.16424314290661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3aR)-3a-hydroxy-5-(prop-2-en-1-yl)-2-(2-{[6-(prop-2-en-1-yl)-2H-1,3-benzodioxol-5-yl]oxy}propan-2-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.766594040333332

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.980312670030646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6822112381285956

> <JCHEM_POLAR_SURFACE_AREA>
74.22

> <JCHEM_REFRACTIVITY>
114.16179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aR)-3a-hydroxy-5-(prop-2-en-1-yl)-2-(2-{[6-(prop-2-en-1-yl)-2H-1,3-benzodioxol-5-yl]oxy}propan-2-yl)-2,3-dihydro-1-benzofuran-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.7702    6.2059    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    4.8975    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    4.3283    2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    3.5115    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    3.4149   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.6250   -0.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4738    3.5457   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    1.6145   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.6877   -1.9372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0017   -0.7578   -2.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4435   -0.6658   -3.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -1.5921   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.2563   -1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -2.6070   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -3.3966   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -4.7413   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -5.2986   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -4.5397    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -3.1625   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -2.3055    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -1.5952    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -1.7264    3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -6.6342   -0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -6.8533   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -5.6553   -2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    0.6551   -0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    1.7118    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.7620    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    2.7580    2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    2.9240    3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    6.9577    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    6.5535    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    4.1838    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    3.6975    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    5.1352    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    3.9703   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    3.9520   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    2.0539   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.0810   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.1429   -2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.6501   -4.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -0.0436   -4.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.2526   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -2.5906   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.7359   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -1.1088   -3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -2.9803   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -4.9996    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.9291    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.5683    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -0.9225    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.1756    3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -2.3792    3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -7.2594   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -7.5904   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.0577    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 20 21  1  0
 19 18  1  0
 29 28  1  0
  4  5  2  0
  5  6  1  0
 27 28  2  0
 21 22  2  3
  4  3  1  0
 16 17  1  0
  3  2  1  0
 18 17  2  0
  2  1  2  3
 29 30  2  0
 16 15  2  0
  6  7  1  6
 27  6  1  0
 15 14  1  0
 14 19  2  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
  6  8  1  0
  8  9  1  0
  9 26  1  0
 26 27  1  0
 25 16  1  0
  9 10  1  0
 10 13  1  1
 29  4  1  0
 10 11  1  0
 19 20  1  0
 10 12  1  0
 18 48  1  0
 15 47  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
  5 36  1  0
 28 56  1  0
  3 34  1  0
  3 35  1  0
  2 33  1  0
  1 31  1  0
  1 32  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  6
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  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      -2.770   6.206   1.160  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.562   4.898   1.358  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.395   4.328   2.122  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.430   3.511   1.294  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.400   3.415  -0.051  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.619   2.625  -0.799  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.474   3.546  -1.464  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.112   1.615  -1.799  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.335   0.688  -1.937  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.002  -0.758  -2.426  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.444  -0.666  -3.856  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.299  -1.592  -2.421  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.023  -1.256  -1.527  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.146  -2.607  -1.356  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.710  -3.397  -2.362  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.871  -4.741  -2.108  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.523  -5.299  -0.902  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.004  -4.540   0.124  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.186  -3.163  -0.095  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.705  -2.305   1.039  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.396  -1.595   1.777  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.640  -1.726   3.087  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.773  -6.634  -0.856  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.324  -6.853  -2.171  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.389  -5.655  -2.972  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.978   0.655  -0.633  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.420   1.712   0.067  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.437   1.762   1.401  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.593   2.758   2.101  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.712   2.924   3.309  0.00  0.00           O+0
HETATM   31  H   UNK     0      -2.085   6.958   1.539  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.640   6.553   0.611  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.285   4.184   0.968  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.810   3.697   2.918  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.838   5.135   2.615  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.107   3.970  -0.661  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.038   3.952  -0.783  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.156   2.054  -2.766  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.762   1.081  -1.407  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.064   1.143  -2.623  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.388  -1.650  -4.330  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.080  -0.044  -4.494  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.571  -0.253  -3.862  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.138  -2.591  -2.842  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.685  -1.736  -1.407  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.079  -1.109  -3.018  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.044  -2.980  -3.302  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.234  -5.000   1.077  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.291  -2.929   1.727  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.414  -1.568   0.652  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.018  -0.923   1.189  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.449  -1.176   3.558  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.045  -2.379   3.717  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.336  -7.259  -2.064  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.703  -7.590  -2.692  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.986   1.058   2.011  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    3    1   33                                                  
CONECT    3    4    2   34   35                                             
CONECT    4    5    3   29                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5    7   27    8                                             
CONECT    7    6   37                                                       
CONECT    8    6    9   38   39                                             
CONECT    9    8   26   10   40                                             
CONECT   10    9   13   11   12                                             
CONECT   11   10   41   42   43                                             
CONECT   12   10   44   45   46                                             
CONECT   13   14   10                                                       
CONECT   14   13   15   19                                                  
CONECT   15   16   14   47                                                  
CONECT   16   17   15   25                                                  
CONECT   17   16   18   23                                                  
CONECT   18   19   17   48                                                  
CONECT   19   18   14   20                                                  
CONECT   20   21   19   49   50                                             
CONECT   21   20   22   51                                                  
CONECT   22   21   52   53                                                  
CONECT   23   17   24                                                       
CONECT   24   23   25   54   55                                             
CONECT   25   24   16                                                       
CONECT   26    9   27                                                       
CONECT   27   28    6   26                                                  
CONECT   28   29   27   56                                                  
CONECT   29   28   30    4                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   15                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   28                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
   -2.7702    6.2059    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    4.8975    1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    4.3283    2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    3.5115    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    3.4149   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.6250   -0.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4738    3.5457   -1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123    1.6145   -1.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    0.6877   -1.9372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0017   -0.7578   -2.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4435   -0.6658   -3.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -1.5921   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.2563   -1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -2.6070   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -3.3966   -2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -4.7413   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -5.2986   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -4.5397    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -3.1625   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -2.3055    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -1.5952    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -1.7264    3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -6.6342   -0.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -6.8533   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -5.6553   -2.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    0.6551   -0.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    1.7118    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    1.7620    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    2.7580    2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    2.9240    3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    6.9577    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    6.5535    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    4.1838    0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103    3.6975    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    5.1352    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    3.9703   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    3.9520   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    2.0539   -2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623    1.0810   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.1429   -2.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -1.6501   -4.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -0.0436   -4.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.2526   -3.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -2.5906   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.7359   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792   -1.1088   -3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -2.9803   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -4.9996    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -2.9291    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -1.5683    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -0.9225    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.1756    3.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -2.3792    3.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -7.2594   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -7.5904   -2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.0577    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 20 21  1  0
 19 18  1  0
 29 28  1  0
  4  5  2  0
  5  6  1  0
 27 28  2  0
 21 22  2  3
  4  3  1  0
 16 17  1  0
  3  2  1  0
 18 17  2  0
  2  1  2  3
 29 30  2  0
 16 15  2  0
  6  7  1  6
 27  6  1  0
 15 14  1  0
 14 19  2  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
  6  8  1  0
  8  9  1  0
  9 26  1  0
 26 27  1  0
 25 16  1  0
  9 10  1  0
 10 13  1  1
 29  4  1  0
 10 11  1  0
 19 20  1  0
 10 12  1  0
 18 48  1  0
 15 47  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
 24 55  1  0
  5 36  1  0
 28 56  1  0
  3 34  1  0
  3 35  1  0
  2 33  1  0
  1 31  1  0
  1 32  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  6
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₆

Average Mass

410.4660 Da

Monoisotopic Mass

410.17294 Da

IUPAC Name

(2R,3aR)-3a-hydroxy-5-(prop-2-en-1-yl)-2-(2-{[6-(prop-2-en-1-yl)-2H-1,3-benzodioxol-5-yl]oxy}propan-2-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one

Traditional Name

(2R,3aR)-3a-hydroxy-5-(prop-2-en-1-yl)-2-(2-{[6-(prop-2-en-1-yl)-2H-1,3-benzodioxol-5-yl]oxy}propan-2-yl)-2,3-dihydro-1-benzofuran-6-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])=C(C(=O)C([H])=C1O[C@]([H])(C2([H])[H])C(OC1=C(C([H])=C2OC([H])([H])OC2=C1[H])C([H])([H])C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C24H26O6/c1-5-7-15-9-19-20(28-14-27-19)11-18(15)30-23(3,4)22-13-24(26)12-16(8-6-2)17(25)10-21(24)29-22/h5-6,9-12,22,26H,1-2,7-8,13-14H2,3-4H3/t22-,24+/m1/s1

InChI Key

ROQCXACMZVWUIL-VWNXMTODSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Illicium oligandrum	JEOL database	Ma, S.-G., et al, Phytochemistry 72, 115 (2011).

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Benzofuran
Alkyl aryl ether
Benzenoid
Oxolane
Tertiary alcohol
Vinylogous ester
Ketone
Cyclic ketone
Acetal
Ether
Oxacycle
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.91	ALOGPS
logP	3.77	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.16 m³·mol⁻¹	ChemAxon
Polarizability	44.16 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

28288393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51002672

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma, S.-G., et al. (2011). Ma, S.-G., et al, Phytochemistry 72, 115 (2011).. Phytochem..

Showing NP-Card for illioliganfunone B (NP0040160)

MOL for NP0040160 (illioliganfunone B)

3D MOL for NP0040160 (illioliganfunone B)

3D SDF for NP0040160 (illioliganfunone B)

3D-SDF for NP0040160 (illioliganfunone B)

PDB for NP0040160 (illioliganfunone B)

3D PDB for NP0040160 (illioliganfunone B)

SMILES for NP0040160 (illioliganfunone B)

INCHI for NP0040160 (illioliganfunone B)

Structure for NP0040160 (illioliganfunone B)

3D Structure for NP0040160 (illioliganfunone B)