Summary

IMPPAT Phytochemical identifier: IMPHY015149

Phytochemical name: 12-Acetoxycaryophyllene-4,5-epoxide

Synonymous chemical names:
12-acetoxycaryophyllene-4,5-epoxide

External chemical identifiers:
CID:6429035

---

Chemical structure information

SMILES:
CC(=O)OCC1CCC2OC2(CCC2C1CC2(C)C)C

InChI:
InChI=1S/C17H28O3/c1-11(18)19-10-12-5-6-15-17(4,20-15)8-7-14-13(12)9-16(14,2)3/h12-15H,5-10H2,1-4H3

InChIKey:
JXTAVNIIVRAIGB-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCOC3CCCC%10CC4C)C)))))))C

Functional groups:
CC1OC1(C)C, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC2CCC2OC2C1

Scaffold Graph/Node level:
C1CC2CCC2CCC2OC2C1

Scaffold Graph level:
C1CC2CCC2CCC2CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Caryophyllane sesquiterpenoids

NP-Likeness score: 2.996

---

Chemical structure download