|
Menu

COCONUT Compound

Zerumbone epoxide

CNP0368032.1 · C15H22O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameZerumbone epoxide
IUPAC Name(1~{R},4~{E},7~{E},11~{R})-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
COCONUT IDCNP0368032.1
InChIKeyUXYYOHOTPOQJPD-OEPOZYLCSA-N
InChIInChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15-/m1/s1
SMILESC/C1=C\CC[C@@]2(C)O[C@@H]2CC(C)(C)/C=C/C1=O

Properties

Molecular FormulaC15H22O2
Molecular Weight234.34
Exact Mass234.16198
Log P (ALogP)3.43
TPSA29.60
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.60
NP-likeness3.14

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassHumulane sesquiterpenoids
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Zingiber zerumbet as “Zingiber zerumbet” in COCONUT
Syringa pinnatifolia as “Syringa pinnatifolia” in COCONUT

References (4)

  1. 10.1021/NP030556A
  2. 10.1021/acs.jnatprod.7b01071
  3. 10.1021/acs.jnatprod.9b01039
  4. 10.1021/np030556a

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.