(-)-α-thujone   Click here for help

GtoPdb Ligand ID: 5344

Synonyms: α-thujone
Compound class: Natural product
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 17.07
Molecular weight 152.12
XLogP 2.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1CC2(C(C1C)C2)C(C)C
Isomeric SMILES O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C
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+/m1/s1
InChI Key USMNOWBWPHYOEA-MRTMQBJTSA-N
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
Synonyms Click here for help
α-thujone
Database Links Click here for help
Specialist databases
GPCRdb Ligand (-)-alpha-thujone
Other databases
CAS Registry No. 546-80-5 (source: Scifinder)
ChEBI CHEBI:9577
ChEMBL Ligand CHEMBL1444078
GtoPdb PubChem SID 178102006
LIPID MAPS LMPR0102120019
PubChem CID 261491
Search Google for chemical match using the InChIKey USMNOWBWPHYOEA-MRTMQBJTSA-N
Search Google for chemicals with the same backbone USMNOWBWPHYOEA
UniChem Compound Search for chemical match using the InChIKey USMNOWBWPHYOEA-MRTMQBJTSA-N
UniChem Connectivity Search for chemical match using the InChIKey USMNOWBWPHYOEA-MRTMQBJTSA-N
Wikipedia Α-thujone