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COCONUT Compound

(-)-alpha-Thujene

CNP0154452.3 · C10H16 · View on COCONUT ↗

This compound is also curated in GR-MAPs, with spectra, bioactivity and 3D structure: view GR-MAPs record MOL98

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(-)-alpha-Thujene
IUPAC Name(1~{R})-5-isopropyl-2-methyl-bicyclo[3.1.0]hex-2-ene
COCONUT IDCNP0154452.3
CAS3917-48-4
InChIKeyKQAZVFVOEIRWHN-NXEZZACHSA-N
InChIInChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1
SMILESCC1=CC[C@]2(C(C)C)C[C@H]12

Properties

Molecular FormulaC10H16
Molecular Weight136.24
Exact Mass136.12520
Log P (ALogP)3.00
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.49
NP-likeness3.14

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassThujane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota” in COCONUT

References (11)

  1. 10.1002/HLCA.201200359
  2. 10.1016/0031-9422(81)80025-8
  3. 10.1016/J.BSE.2003.12.009
  4. 10.1016/J.PHYMED.2011.12.003
  5. 10.1016/S0031-9422(97)00117-9
  6. 10.1016/S0031-9422(97)84397-X
  7. 10.1016/S0031-9422(99)00346-5
  8. 10.1021/JF030212Q
  9. 10.1021/jf011456i
  10. 10.1055/S-2006-957433
  11. 10.1139/V53-039

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.