Summary

IMPPAT Phytochemical identifier: IMPHY007678

Phytochemical name: Bisabolene oxide

Synonymous chemical names:
bisabolene oxide

External chemical identifiers:
CID:56842615

---

Chemical structure information

SMILES:
CC(=CC1CC(C2(O1)CCC(=CC2)C)C)C

InChI:
InChI=1S/C15H24O/c1-11(2)9-14-10-13(4)15(16-14)7-5-12(3)6-8-15/h5,9,13-14H,6-8,10H2,1-4H3

InChIKey:
DEIBHEUILKXZOZ-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCCO5)CCC=CC6))C)))))C)))))C

Functional groups:
CC=C(C)C, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2(CC1)CCCO2

Scaffold Graph/Node level:
C1CCC2(CC1)CCCO2

Scaffold Graph level:
C1CCC2(CC1)CCCC2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydrofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.788

---

Chemical structure download