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COCONUT Compound

DIHYDROACTINIDIOLIDE

CNP0318747.1 · C11H16O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameDIHYDROACTINIDIOLIDE
IUPAC Name(7~{a}~{R})-4,4,7~{a}-trimethyl-6,7-dihydro-5~{H}-benzofuran-2-one
COCONUT IDCNP0318747.1
CAS17092-92-1
InChIKeyIMKHDCBNRDRUEB-LLVKDONJSA-N
InChIInChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1
SMILESCC1(C)CCC[C@@]2(C)OC(=O)C=C12

Properties

Molecular FormulaC11H16O2
Molecular Weight180.25
Exact Mass180.11503
Log P (ALogP)2.44
TPSA26.30
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness2.61

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassApocarotenoids (β-)
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassDihydrofurans
Chemical SubclassFuranones

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (30)

  1. 10.1002/FFJ.958
  2. 10.1007/BF01989879
  3. 10.1007/s102650200007
  4. 10.1016/0031-9422(90)83036-Z
  5. 10.1016/0031-9422(91)84185-U
  6. 10.1016/0031-9422(94)00704-W
  7. 10.1016/0031-9422(95)00183-8
  8. 10.1016/0031-9422(95)00241-X
  9. 10.1016/J.CHROMA.2004.03.057
  10. 10.1016/J.INDCROP.2011.07.024
  11. 10.1016/J.INDCROP.2012.02.029
  12. 10.1016/S0031-9422(96)00588-2
  13. 10.1016/S0031-9422(96)00691-7
  14. 10.1021/JF00068A014
  15. 10.1021/JF0204755
  16. 10.1021/JF0402633
  17. 10.1021/NP50008A001
  18. 10.1021/NP50100A025
  19. 10.1021/jf0204755
  20. 10.1055/S-0028-1097333
  21. 10.1055/S-2006-962683
  22. 10.1055/S-2007-969591
  23. 10.1080/10412905.1992.9698080
  24. 10.1080/10412905.1992.9698139
  25. 10.1111/J.1365-2621.1994.TB06919.X
  26. 10.1248/CPB.33.4091
  27. 10.1248/CPB.39.3272
  28. 10.1271/NOGEIKAGAKU1924.63.185
  29. 10.3109/08958378.2013.878005
  30. 10.3724/SP.J.1238.2012.00106

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.