Summary

IMPPAT Phytochemical identifier: IMPHY011873

Phytochemical name: Humulene epoxide

Synonymous chemical names:
humulene epoxide, humulene epoxide*, humulene epoxideh, humulene-epoxide, humulenepoxide, humullene epoxide

External chemical identifiers:
CID:5352470

---

Chemical structure information

SMILES:
C/C/1=CCCC2(C)OC2CC(/C=C/C1)(C)C

InChI:
InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+

InChIKey:
RKQDKXOBRXTSFS-PIHCAMFYSA-N

DeepSMILES:
C/C=CCCCC)OC3CC/C=C/C%12)))C)C

Functional groups:
C/C=C(/C)C, C/C=C/C, CC1OC1(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC2OC2CCC=CC1

Scaffold Graph/Node level:
C1CCCCC2OC2CCCC1

Scaffold Graph level:
C1CCCCC2CC2CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Epoxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Humulane sesquiterpenoids

NP-Likeness score: 3.624

---

Chemical structure download