General
Preferred name
α-Thujone
Synonyms
Thujone ()
ALPHA-(-)-THUJONE ()
(-)-α-thujone ()
(-)-?-Thujone ()
??-Thujone ()
¦Á-Thujone ()
P&D ID
PD048331
CAS
76231-76-0
59573-80-7
546-80-5
Tags
available
natural product
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION
¦Á-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. ¦Á-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for ¦Á-Thujone is 21 ¦ÌM in suppressing the GABA-induced currents. ¦Á-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. ¦Á-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and can cross the blood-brain barrier[1][2][3].
PRICE
30
DESCRIPTION
??-Thujone is an inhibitor of ACh with an IC50 value of 24.7??M.
DESCRIPTION
α-Thujone is an inhibitor of ACh with an IC50 value of 24.7μM.
(TargetMol Bioactive Compound Library)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
5
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
32
Molecular Weight
152.12
Hydrogen Bond Acceptors
1
Hydrogen Bond Donors
0
Rotatable Bonds
1
Ring Count
2
Aromatic Ring Count
0
cLogP
2.26
TPSA
17.07
Fraction CSP3
0.9
Chiral centers
3.0
Largest ring
5.0
QED
0.56
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
Apoptosis
Autophagy
GABA Receptor
Parasite
Reactive Oxygen Species (ROS)
AChR
GABAA
Reactive Oxygen Species
Pathway
Immunology/Inflammation
Membrane Transporter/Ion Channel
Metabolism
Microbiology/virology
Neuroscience
NF-κB
Anti-infection
Metabolic Enzyme/Protease
Neuronal Signaling
NF-¦ÊB
Source data
