Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000645

Phytochemical name: beta-Thujone

Synonymous chemical names:
trans-thujone(=β-thujone, thujone, beta, beta-thujone, beta- thujone, thujone,beta-, beta-Thujone, d-thujone, β-thujone, trans-thujone (β-thujone), β- thujone, +-isothujone, trans-thujone

External chemical identifiers:
CID:CID_91456, ChEMBL:CHEMBL3277898, ChEBI:CHEBI:50045, ZINC:ZINC000001081121, FDASRS:8ZI5R3T54Q, SureChEMBL:SCHEMBL337540

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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-/m0/s1

InChIKey:
USMNOWBWPHYOEA-XKSSXDPKSA-N

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

Functional groups:
CC(=O)C

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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