Summary

IMPPAT Phytochemical identifier: IMPHY011901

Phytochemical name: Thujone

Synonymous chemical names:
3-isothujone, alpha-thujone, alpha- thujone, thujone, thujone, alpha, thujone,alpha-, á-thujone, â-thujone, α- thujone, α-thujone

External chemical identifiers:
CID:261491, ChEMBL:CHEMBL1444078, ChEBI:9577, ZINC:ZINC000004098408, FDASRS:R0SQ9G0DU5, SureChEMBL:SCHEMBL122447

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Chemical structure information

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

InChIKey:
USMNOWBWPHYOEA-MRTMQBJTSA-N

DeepSMILES:
O=CC[C@][C@@H][C@H]5C))C3))CC)C

Functional groups:
CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC2C1

Scaffold Graph/Node level:
OC1CC2CC2C1

Scaffold Graph level:
CC1CC2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Thujane monoterpenoids

NP-Likeness score: 2.589

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Chemical structure download