Summary

IMPPAT Phytochemical identifier: IMPHY011904

Phytochemical name: cis-Thujone

Synonymous chemical names:
cis-thujone, cis-thujone (α-thujone), isothujone

External chemical identifiers:
CID:249286, ZINC:ZINC000101168100, SureChEMBL:SCHEMBL1532105

---

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-NRPADANISA-N

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

Functional groups:
CC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC2C1

Scaffold Graph/Node level:
OC1CC2CC2C1

Scaffold Graph level:
CC1CC2CC2C1

---

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

---

Chemical structure download