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COCONUT Compound

(+)-Isomenthone

CNP0219935.4 · C10H18O · View on COCONUT ↗

2D Structure

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Identifiers

Name(+)-Isomenthone
IUPAC Namecis-(2~{R},5~{R})-2-isopropyl-5-methyl-cyclohexanone
COCONUT IDCNP0219935.4
CAS1196-31-2, 491-07-6
InChIKeyNFLGAXVYCFJBMK-RKDXNWHRSA-N
InChIInChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1
SMILESCC(C)[C@H]1CC[C@@H](C)CC1=O

Properties

Molecular FormulaC10H18O
Molecular Weight154.25
Exact Mass154.13577
Log P (ALogP)2.65
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.57
NP-likeness1.58

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassMenthane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Mentha piperita as “Mentha piperita” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT

References (12)

  1. 10.1002/ffj.1922
  2. 10.1007/BF00576108
  3. 10.1016/0305-1978(76)90046-6
  4. 10.1016/J.JEP.2008.07.023
  5. 10.1016/J.PHYTOCHEM.2005.10.025
  6. 10.1016/J.PHYTOCHEM.2006.04.025
  7. 10.1016/S0031-9422(01)00056-5
  8. 10.1016/S0031-9422(02)00004-3
  9. 10.1021/JF0402633
  10. 10.1055/S-0028-1099600
  11. 10.1080/00021369.1989.10869813
  12. 10.1080/0972060X.2010.10643892

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.