trans-thujone
CNP0216868.6 · C10H16O · View on COCONUT ↗
Identifiers
| Name | trans-thujone |
|---|
| IUPAC Name | (1~{S},4~{S})-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one |
|---|
| COCONUT ID | CNP0216868.6 |
|---|
| InChIKey | USMNOWBWPHYOEA-OFQRNFBNSA-N |
|---|
| InChI | InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8?,10-/m0/s1 |
|---|
| SMILES | CC(C)[C@]12CC(=O)[C@@H](C)C1C2 |
|---|
Properties
| Molecular Formula | C10H16O |
|---|
| Molecular Weight | 152.24 |
|---|
| Exact Mass | 152.12012 |
|---|
| Log P (ALogP) | 2.26 |
|---|
| TPSA | 17.07 |
|---|
| H-Bond Donors / Acceptors | 0 / 1 |
|---|
| Rotatable Bonds | 1 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.56 |
|---|
| NP-likeness | 2.59 |
|---|
Classification
| NP Pathway | Terpenoids |
|---|
| NP Superclass | Monoterpenoids |
|---|
| NP Class | Thujane monoterpenoids |
|---|
| Chemical Superclass | Lipids and lipid-like molecules |
|---|
| Chemical Class | Prenol lipids |
|---|
| Chemical Subclass | Monoterpenoids |
|---|
Reported in GR-MAPs Plants
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.
