Summary

IMPPAT Phytochemical identifier: IMPHY005541

Phytochemical name: 1,4,4-Trimethyl-8-methylene-1,5-cycloundecadiene

Synonymous chemical names:
beta humulene, beta-humulene, β-humulene, β-humuleneb

External chemical identifiers:
CID:21159064, ZINC:ZINC000081978259, SureChEMBL:SCHEMBL17962954

---

Chemical structure information

SMILES:
C=C1CCC/C(=CCC(/C=CC1)(C)C)/C

InChI:
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10-

InChIKey:
HAVYZKHVTLAPDZ-PRUKLFJYSA-N

DeepSMILES:
C=CCCC/C=CCC/C=CC%11)))C)C))))/C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC=CCCC=CCCC1

Scaffold Graph/Node level:
CC1CCCCCCCCCC1

Scaffold Graph level:
CC1CCCCCCCCCC1

---

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: Humulane sesquiterpenoids

NP-Likeness score: 3.043

---

Chemical structure download