Summary

IMPPAT Phytochemical identifier: IMPHY015520

Phytochemical name: Bulnesyl acetate

Synonymous chemical names:
bulnesyl acetate

External chemical identifiers:
CID:91748904

---

Chemical structure information

SMILES:
CC(=O)OC([C@@H]1CCC(=C2C(C1)[C@@H](C)CC2)C)(C)C

InChI:
InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h12,14,16H,6-10H2,1-5H3/t12-,14+,16?/m0/s1

InChIKey:
JBVWTNIISBARDE-XNVGXSDDSA-N

DeepSMILES:
CC=O)OC[C@@H]CCC=CCC7)[C@@H]C)CC5)))))C)))))C)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC2CCCC1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

---

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: Guaiane sesquiterpenoids

NP-Likeness score: 2.16

---

Chemical structure download