Summary

IMPPAT Phytochemical identifier: IMPHY014716

Phytochemical name: (1S,5S)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

Synonymous chemical names:
(z)- α -bergamotene, (z)-α -bergamotene, (z-alpha-bergamotene

External chemical identifiers:
CID:6428986

---

Chemical structure information

SMILES:
CC(=CCCC1(C)[C@H]2CC=C([C@@H]1C2)C)C

InChI:
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m0/s1

InChIKey:
YMBFCQPIMVLNIU-ZYOSVBKOSA-N

DeepSMILES:
CC=CCCCC)[C@H]CC=C[C@@H]6C6))C)))))))))C

Functional groups:
CC=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

---

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: Sesquiterpenoids

NP Classifier Class: Bergamotane sesquiterpenoids

NP-Likeness score: 3.391

---

Chemical structure download