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COCONUT Compound

Curzerenone

CNP0286199.2 · C15H18O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameCurzerenone
IUPAC Name(5~{S},6~{S})-5-isopropenyl-3,6-dimethyl-6-vinyl-5,7-dihydrobenzofuran-4-one
COCONUT IDCNP0286199.2
InChIKeyZVMJXSJCBLRAPD-UKRRQHHQSA-N
InChIInChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m1/s1
SMILESC=C[C@]1(C)CC2=C(C(=O)[C@H]1C(=C)C)C(C)=CO2

Properties

Molecular FormulaC15H18O2
Molecular Weight230.31
Exact Mass230.13068
Log P (ALogP)3.71
TPSA30.21
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.72
NP-likeness2.65

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassElemane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Commiphora wightii as “Commiphora mukul; Commiphora wightii” in COCONUT

References (12)

  1. 10.1002/HLCA.200800347
  2. 10.1016/J.FITOTE.2003.08.010
  3. 10.1016/J.FITOTE.2003.12.003
  4. 10.1016/J.PHYTOCHEM.2007.01.013
  5. 10.1016/S0031-9422(00)82471-1
  6. 10.1016/S0367-326X(01)00367-7
  7. 10.1021/JF00087A036
  8. 10.1021/NP010072J
  9. 10.1080/10412905.2001.9699608
  10. 10.1080/10412905.2012.747271
  11. 10.1248/YAKUSHI1947.88.6_792
  12. 10.1248/YAKUSHI1947.90.7_863

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.