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COCONUT Compound

beta-Cyclocitral

CNP0108027.0 · C10H16O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namebeta-Cyclocitral
IUPAC Name2,6,6-trimethylcyclohexene-1-carbaldehyde
COCONUT IDCNP0108027.0
CAS432-25-7, 52844-21-0
InChIKeyMOQGCGNUWBPGTQ-UHFFFAOYSA-N
InChIInChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
SMILESCC1=C(C=O)C(C)(C)CCC1

Properties

Molecular FormulaC10H16O
Molecular Weight152.24
Exact Mass152.12012
Log P (ALogP)2.71
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness2.23

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassApocarotenoids (β-)
Chemical SuperclassHydrocarbon derivatives
Chemical Class
Chemical SubclassHydrocarbon derivatives

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (42)

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  2. 10.1002/FFJ.1588
  3. 10.1002/FFJ.958
  4. 10.1002/ffj.1365
  5. 10.1007/S10886-010-9877-0
  6. 10.1007/s10886-010-9877-0
  7. 10.1016/0031-9422(91)85017-T
  8. 10.1016/J.CHROMA.2004.03.057
  9. 10.1016/J.IJFOODMICRO.2008.10.017
  10. 10.1016/J.PHYTOCHEM.2009.06.013
  11. 10.1016/S0031-9422(96)00821-7
  12. 10.1016/S0031-9422(97)00943-6
  13. 10.1016/S0031-9422(98)00507-X
  14. 10.1016/S0308-8146(00)00187-4
  15. 10.1016/S0926-6690(03)00076-1
  16. 10.1016/j.cgh.2013.02.015
  17. 10.1016/j.chroma.2010.07.008
  18. 10.1021/JF00062A024
  19. 10.1021/JF00073A014
  20. 10.1021/JF00112A045
  21. 10.1021/JF0402633
  22. 10.1021/JF404085K
  23. 10.1021/NP000159P
  24. 10.1021/NP50008A001
  25. 10.1021/NP800631T
  26. 10.1021/NP970146K
  27. 10.1021/bk-2002-0802.ch001
  28. 10.1021/jf404085k
  29. 10.1055/S-2007-969136
  30. 10.1073/pnas.1115982109
  31. 10.1080/10412905.1993.9698167
  32. 10.1080/10412905.1994.9698330
  33. 10.1080/10412905.2004.9698744
  34. 10.1080/14620316.2003.11511610
  35. 10.1155/2015/969542
  36. 10.1271/BBB1961.48.2843
  37. 10.1271/BBB1961.50.1039
  38. 10.1271/BBB1961.55.1655
  39. 10.1271/NOGEIKAGAKU1924.67.1417
  40. 10.1371/journal.pone.0073076

Showing 40 of 42. 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.