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Classification
Quality
Toxicity & Safety
Receptors

Compound Summary

General Compound Information

alpha-thujone

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Description

(-)-alpha-thujone is the (1S,4R,5R)-stereoisomer of alpha-thujone. It is an enantiomer of a (+)-alpha-thujone.

Synonyms

alpha-Thujone; alpha-(-)-Thujone; 546-80-5; (-)-alpha-thujone; THUJONE;

Thujon;l-Thujone;(-)-3-Isothujone;(-)-3-thujanone;(+-)-Isothujone;Isothujone, (-)-;R0SQ9G0DU5;3-Thujanone, (1S,4R,5R)-(-)-;3-Thujanone, (-)-;CHEBI:9577;(1S,4R,5R)-thujan-3-one;DTXSID3026148;Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-;(-)-Thujone;(1S,4R,5R)-(-)-3-thujanone;(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one;(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one;dl-Thujone;NSC 93742;racemic 3-Isothujone;.alpha.-Thujone;Absinthol;Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-;EINECS 208-912-2;UNII-R0SQ9G0DU5;3-Thujanone, (+-)-;BRN 4660369;CCRIS 8582;NSC-93742;59573-80-7;L-alpha-Thujone;MFCD00001313;(-)-trans-Thujone;(-)-a-Thujone;ALFA-THUJONE;(1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one;(-)- alpha -Thujone;a-(-)-THUJONE;THUJONE, .ALPHA.-;MLS001065588;SCHEMBL122447;.ALPHA.-THUJONE [MI];DTXCID206148;GTPL5344;CHEMBL1444078;HMS3039B05;(1R,2R,5S)-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-3-one;(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one;ZINC4098408;Tox21_200868;(-)-Thujone ((-)-alpha-Thujone);(1S,4R,5R)- 3-THUJANONE;LMPR0102120019;Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1-alpha,4-alpha,5-alpha)-(+-)-;NCGC00091438-01;NCGC00091438-02;NCGC00164360-01;NCGC00258422-01;CAS-546-80-5;SMR000568469;(-)-alpha-Thujone, >=96.0% (GC);HY-121618;CS-0082886;C09906;Q421838;(-)-alpha-Thujone, (1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one;[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one;

FlavorDB ID

3941

PUBCHEM ID

261491

Molecular Weight

152.23

Molecular Formula

C10H16O

Openeye Can Smiles

CC1C2CC2(CC1=O)C(C)C

IUPAC Inchikey

USMNOWBWPHYOEA-MRTMQBJTSA-N

Network

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Similarity

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Compound Classification

Classification (Parent Nodes)

ClassyFire Ontology

Compound Quality

Quality information of this compound is not available!

Compound Toxicity and Food Additive Safety (OFAS)

Toxicity Summary
Link to the Distributed Structure-Searchable Toxicity (DSSTox) Database

Receptors

Receptor	REFERENCE	EC50 [µM]	Effective Concentration [µM]
TAS2R10	details	Activated	100.00
TAS2R14	details	17.12	3.00

Consensus Spectra

Spectrum Type	Spectrum View	Description	Polarity
Experimental GCMS	view	GCMS	positive