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COCONUT Compound

Citral

CNP0127332.2 · C10H16O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameCitral
IUPAC Name(2E)-3,7-dimethylocta-2,6-dienal
COCONUT IDCNP0127332.2
CAS5392-40-5, 141-27-5, CAS-5392-40-5
InChIKeyWTEVQBCEXWBHNA-JXMROGBWSA-N
InChIInChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
SMILESCC(C)=CCC/C(C)=C/C=O

Properties

Molecular FormulaC10H16O
Molecular Weight152.24
Exact Mass152.12012
Log P (ALogP)2.88
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.34
NP-likeness2.64

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassAcyclic monoterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Cymbopogon flexuosus as “Cymbopogon Flexuosus” in COCONUT
Lagerstroemia speciosa as “Lagerstroemia speciosa” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Cymbopogon winterianus as “Cymbopogon winterianus” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus Carota; Daucus carota var. sativa; Daucus carota var.sativa” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Chlorophytum brovillianum as “Chlorophytum borivilianum” in COCONUT
Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT
Nepeta cataria as “Nepeta cataria” in COCONUT

References (164)

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  2. 10.1002/(SICI)1099-1026(199801/02)13:1<29::AID-FFJ682>3.0.CO;2-S
  3. 10.1002/(SICI)1099-1026(200003/04)15:2<100::AID-FFJ874>3.0.CO;2-Y
  4. 10.1002/CBDV.201100039
  5. 10.1002/FFJ.2730030305
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  18. 10.1007/BF01947255
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  22. 10.1007/s10886-010-9846-7
  23. 10.1016/0031-9422(88)80124-9
  24. 10.1016/0031-9422(90)87094-B
  25. 10.1016/0031-9422(91)83632-U
  26. 10.1016/0031-9422(93)80020-S
  27. 10.1016/0031-9422(95)00183-8
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  30. 10.1016/0378-8741(84)90057-6
  31. 10.1016/0378-8741(91)90187-I
  32. 10.1016/J.FOODCHEM.2013.11.092
  33. 10.1016/J.IJFOODMICRO.2008.10.017
  34. 10.1016/J.INDCROP.2011.07.024
  35. 10.1016/J.INDCROP.2014.04.048
  36. 10.1016/J.PHYMED.2008.04.018
  37. 10.1016/J.PHYTOCHEM.2005.08.001
  38. 10.1016/J.PHYTOCHEM.2005.10.025
  39. 10.1016/J.PHYTOCHEM.2009.03.012
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Showing 40 of 164. 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.