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COCONUT Compound

alpha-Thujone

CNP0216868.2 · C10H16O · View on COCONUT ↗

2D Structure

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Identifiers

Namealpha-Thujone
IUPAC Name(1~{S},4~{R},5~{R})-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one
COCONUT IDCNP0216868.2
CAS546-80-5, 59573-80-7
InChIKeyUSMNOWBWPHYOEA-MRTMQBJTSA-N
InChIInChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
SMILESCC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2

Properties

Molecular FormulaC10H16O
Molecular Weight152.24
Exact Mass152.12012
Log P (ALogP)2.26
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness2.59

Classification

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

Reported in GR-MAPs Plants

Ocimum basilicum as “Ocimum basilicum L.” in COCONUT
Artemisia annua as “Artemisia annua; Artemisia annua L.” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Salvia officinalis as “Salvia officinalis; Salvia officinalis L.” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Hyssopus officinalis as “Hyssopus officinalis” in COCONUT
Tanacetum cinerariifolium as “Tanacetum cinerariifolium (Trevir.) Sch. Bip.” in COCONUT

References (116)

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Showing 40 of 116. See all references on COCONUT.

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.