General
Preferred name
Thujone
Synonyms
ALPHA-(-)-THUJONE ()
α-Thujone ()
(-)-α-thujone ()
(?)-?-Thujone ()
P&D ID
PD048331
CAS
546-80-5
76231-76-0
59573-80-7
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()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
5
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
32
Properties
(calculated by RDKit )
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)
Pathway
Membrane Transporter/Ion Channel
Neuroscience
Anti-infection
Apoptosis
Autophagy
Immunology/Inflammation
Metabolic Enzyme/Protease
Neuronal Signaling
NF-κB
Target
GABAA
AChR
GABA Receptor
Parasite
Reactive Oxygen Species
Source data
