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COCONUT Compound

Apiole

CNP0170992.0 · C12H14O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameApiole
IUPAC Name5-allyl-4,7-dimethoxy-1,3-benzodioxole
COCONUT IDCNP0170992.0
CAS523-80-8
InChIKeyQQRSPHJOOXUALR-UHFFFAOYSA-N
InChIInChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3
SMILESC=CCC1=CC(OC)=C2OCOC2=C1OC

Properties

Molecular FormulaC12H14O4
Molecular Weight222.24
Exact Mass222.08921
Log P (ALogP)2.16
TPSA36.92
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.73
NP-likeness0.95

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassBenzodioxoles
Chemical SubclassBenzodioxoles

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Piper solmsianum as “Piper solmsianum” in COCONUT

References (47)

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  2. 10.1002/CBDV.201300390
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  9. 10.1007/BF01959202
  10. 10.1007/BF02857191
  11. 10.1007/S10600-010-9703-5
  12. 10.1007/S10600-019-02696-6
  13. 10.1016/0031-9422(88)83069-3
  14. 10.1016/0031-9422(88)83101-7
  15. 10.1016/0031-9422(91)83500-K
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  18. 10.1016/0305-1978(92)90061-H
  19. 10.1016/J.APJTM.2017.07.004
  20. 10.1016/J.ARABJC.2010.11.006
  21. 10.1016/J.FOODCHEM.2010.08.043
  22. 10.1016/J.INDCROP.2014.04.048
  23. 10.1016/S0031-9422(00)00121-7
  24. 10.1016/S0031-9422(00)00295-8
  25. 10.1016/S0031-9422(00)80682-2
  26. 10.1016/S0031-9422(00)95012-X
  27. 10.1016/S0031-9422(00)97480-6
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  29. 10.1016/S0031-9422(99)00177-6
  30. 10.1016/S0031-9422(99)00213-7
  31. 10.1016/S0305-1978(00)00103-4
  32. 10.1016/S0367-326X(03)00060-1
  33. 10.1021/np1004278
  34. 10.1055/S-2006-959379
  35. 10.1055/S-2006-962356
  36. 10.1055/S-2007-969372
  37. 10.1080/0972060x.2009.10643715
  38. 10.1080/10412905.1994.9698344
  39. 10.1080/10412905.1995.9698478
  40. 10.1080/10412905.1998.9700865

Showing 40 of 47. 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.