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COCONUT Compound

(1~{R},3~{Z},7~{Z},11~{S})-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene

CNP0403339.5 · C15H24O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(1~{R},3~{Z},7~{Z},11~{S})-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
COCONUT IDCNP0403339.5
InChIKeyQTGAEXCCAPTGLB-LBMBPFPASA-N
InChIInChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-/t13-,15+/m0/s1
SMILESC/C1=C/CC(C)(C)/C=C\C[C@@]2(C)O[C@H]2CC1

Properties

Molecular FormulaC15H24O
Molecular Weight220.36
Exact Mass220.18272
Log P (ALogP)4.25
TPSA12.53
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.44
NP-likeness3.51

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassHumulane sesquiterpenoids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassEpoxides
Chemical SubclassEpoxides

Reported in GR-MAPs Plants

Zingiber zerumbet as “Zingiber zerumbet” in COCONUT

References (17)

  1. 10.1002/(SICI)1099-0690(199806)1998:6<1205::AID-EJOC1205>3.0.CO;2-K
  2. 10.1002/(SICI)1099-1026(199601)11:1<15::AID-FFJ541>3.0.CO;2-H
  3. 10.1002/MCS.1220060107
  4. 10.1007/BF02236421
  5. 10.1016/S0031-9422(02)00207-8
  6. 10.1016/S0367-326X(98)00026-4
  7. 10.1016/S0378-8741(00)00214-2
  8. 10.1021/JF00118A056
  9. 10.1021/NP960732Y
  10. 10.1080/10412905.1993.9698170
  11. 10.1080/10412905.1998.9700906
  12. 10.1080/10412905.1999.9701189
  13. 10.1080/10412905.2004.9698723
  14. 10.1080/10412905.2008.9699963
  15. 10.1248/CPB.44.1603
  16. 10.1271/BBB1961.47.2099
  17. 10.3109/13880208209055190

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.