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COCONUT Compound

NERAL

CNP0127332.1 · C10H16O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameNERAL
IUPAC Name(2Z)-3,7-dimethylocta-2,6-dienal
COCONUT IDCNP0127332.1
CAS106-26-3
InChIKeyWTEVQBCEXWBHNA-YFHOEESVSA-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
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Cymbopogon martini as “Cymbopogon martinii” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Rauvolfia serpentina as “Rauvolfia serpentina” in COCONUT

References (170)

  1. 10.1002/(SICI)1099-1026(199601)11:1<15::AID-FFJ541>3.0.CO;2-H
  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/(SICI)1099-1573(199611)10:7<551::AID-PTR1908>3.0.CO;2-Q
  5. 10.1002/CBER.19731060919
  6. 10.1002/FFJ.2730020310
  7. 10.1002/FFJ.2730030107
  8. 10.1002/FFJ.2730030305
  9. 10.1002/FFJ.2730060407
  10. 10.1002/FFJ.2730100313
  11. 10.1002/FFJ.2730100317
  12. 10.1002/FFJ.2730100408
  13. 10.1002/FFJ.2730100506
  14. 10.1002/FFJ.2730100609
  15. 10.1002/JSFA.2740220213
  16. 10.1002/JSFA.4146
  17. 10.1002/JSFA.980
  18. 10.1002/PCA.1368
  19. 10.1002/PTR.2650010304
  20. 10.1002/PTR.2650070123
  21. 10.1002/jsfa.980
  22. 10.1007/BF00579447
  23. 10.1007/BF00579986
  24. 10.1007/BF00580068
  25. 10.1007/BF00599279
  26. 10.1007/BF01947255
  27. 10.1007/BF02399932
  28. 10.1007/BF02496320
  29. 10.1007/BF02853856
  30. 10.1007/S10068-015-0261-2
  31. 10.1016/0031-9422(91)83618-U
  32. 10.1016/0031-9422(91)83632-U
  33. 10.1016/0031-9422(93)80020-S
  34. 10.1016/0031-9422(95)00183-8
  35. 10.1016/0031-9422(95)00328-5
  36. 10.1016/0031-9422(95)00347-A
  37. 10.1016/0031-9422(96)00018-0
  38. 10.1016/0305-1978(94)90086-8
  39. 10.1016/0378-8741(84)90057-6
  40. 10.1016/0378-8741(91)90187-I

Showing 40 of 170. 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.