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COCONUT Compound

beta-Thujone

CNP0216868.1 · C10H16O · View on COCONUT ↗

2D Structure

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Identifiers

Namebeta-Thujone
IUPAC Name(1~{S},4~{S},5~{R})-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one
COCONUT IDCNP0216868.1
CAS471-15-8
InChIKeyUSMNOWBWPHYOEA-XKSSXDPKSA-N
InChIInChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1
SMILESCC(C)[C@]12CC(=O)[C@@H](C)[C@H]1C2

Properties

Molecular FormulaC10H16O
Molecular Weight152.24
Exact Mass152.12012
Log P (ALogP)2.26
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness2.59

Classification

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

Reported in GR-MAPs Plants

Ocimum basilicum as “Ocimum basilicum L.” in COCONUT
Artemisia annua as “Artemisia annua; Artemisia annua L.” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Salvia officinalis as “Salvia officinalis; Salvia officinalis L.” in COCONUT
Hyssopus officinalis as “Hyssopus officinalis” in COCONUT
Tanacetum cinerariifolium as “Tanacetum cinerariifolium (Trevir.) Sch. Bip.” in COCONUT

References (88)

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  2. 10.1002/CBDV.200590062
  3. 10.1002/ECE3.5390
  4. 10.1002/FFJ.2730040410
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  8. 10.1002/FFJ.2730100408
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  16. 10.1007/S10600-011-0044-9
  17. 10.1016/0003-9861(87)90346-8
  18. 10.1016/0031-9422(75)85347-7
  19. 10.1016/0031-9422(83)80141-1
  20. 10.1016/0305-1978(85)90081-X
  21. 10.1016/0305-1978(88)90083-X
  22. 10.1016/0305-1978(92)90070-T
  23. 10.1016/J.FITOTE.2003.12.019
  24. 10.1016/J.PHYTOCHEM.2004.08.019
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  26. 10.1016/S0031-9422(00)81692-1
  27. 10.1016/S0031-9422(00)82076-2
  28. 10.1016/S0031-9422(00)84802-5
  29. 10.1016/S0031-9422(00)86727-8
  30. 10.1016/S0031-9422(02)00004-3
  31. 10.1016/S0367-326X(01)00327-6
  32. 10.1016/s0031-9422(00)86141-5
  33. 10.1021/JF00039A035
  34. 10.1021/JF0402633
  35. 10.1021/JF970031M
  36. 10.1021/NP50033A002
  37. 10.1021/NP50033A020
  38. 10.1021/NP50044A023
  39. 10.1021/NP50047A038
  40. 10.1021/NP50047A039

Showing 40 of 88. See all references on COCONUT.

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.