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COCONUT Compound

(-)-Acorenone

CNP0294569.1 · C15H24O · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-Acorenone
IUPAC Name(1~{S},4~{S},5~{S})-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-7-en-9-one
COCONUT IDCNP0294569.1
CAS5956-05-8
InChIKeyHBTHUBMUAHAWBC-YDHLFZDLSA-N
InChIInChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15-/m0/s1
SMILESCC1=CC[C@]2(CC1=O)[C@@H](C)CC[C@H]2C(C)C

Properties

Molecular FormulaC15H24O
Molecular Weight220.36
Exact Mass220.18272
Log P (ALogP)3.98
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.65
NP-likeness3.10

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassAcorane sesquiterpenoids
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Acorus calamus as “Acorus calamus; Acorus calamus L.” in COCONUT

References (12)

  1. 10.1002/food.19880321030
  2. 10.1016/J.PHYTOCHEM.2005.01.007
  3. 10.1016/S0040-4020(01)91707-7
  4. 10.1016/S0305-1978(97)00103-8
  5. 10.1021/NP200181D
  6. 10.1021/NP50011A013
  7. 10.1021/np200181d
  8. 10.1080/10412905.1989.9699444
  9. 10.1080/10412905.1993.9698231
  10. 10.1080/10412905.1994.9699344
  11. 10.1080/10412905.2010.9700389
  12. 10.1135/CCCC19613183

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.