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COCONUT Compound

Methylisoeugenol

CNP0286991.1 · C11H14O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameMethylisoeugenol
IUPAC Name1,2-dimethoxy-4-[(E)-prop-1-enyl]benzene
COCONUT IDCNP0286991.1
CAS93-16-3, 6379-72-2, 54349-79-0, CAS-93-16-3
InChIKeyNNWHUJCUHAELCL-SNAWJCMRSA-N
InChIInChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+
SMILESC/C=C/C1=CC=C(OC)C(OC)=C1

Properties

Molecular FormulaC11H14O2
Molecular Weight178.23
Exact Mass178.09938
Log P (ALogP)2.74
TPSA18.46
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.71
NP-likeness0.44

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Acorus calamus as “Acorus Calamus; Acorus calamus L.” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Daucus carota as “Daucus Carota; Daucus carota subsp. sativus (Hoffm.) Schuebl. & G. Martens” in COCONUT

References (26)

  1. 10.1002/ARDP.19022400507
  2. 10.1002/JSFA.6397
  3. 10.1002/biuz.19840140514
  4. 10.1002/ffj.2730030109
  5. 10.1002/food.19880321030
  6. 10.1007/S10600-010-9708-0
  7. 10.1016/J.FITOTE.2018.08.006
  8. 10.1016/J.INDCROP.2014.04.048
  9. 10.1016/J.JPBA.2006.01.024
  10. 10.1016/J.PHYTOCHEM.2006.05.038
  11. 10.1016/J.PHYTOCHEM.2018.12.020
  12. 10.1016/S0031-9422(00)83939-4
  13. 10.1016/S0031-9422(00)97975-5
  14. 10.1016/S0031-9422(97)00075-7
  15. 10.1016/S0305-1978(03)00179-0
  16. 10.1021/JF0402633
  17. 10.1021/JF60217A066
  18. 10.1021/jf60217a066
  19. 10.1055/S-0028-1097281
  20. 10.1055/S-0028-1099525
  21. 10.1080/10412905.1994.9699353
  22. 10.1080/10412905.1995.9698514
  23. 10.1080/10412905.2002.9699883
  24. 10.1080/10942912.2016.1155057
  25. 10.1248/YAKUSHI1947.90.11_1367
  26. 10.7897/2230-8407.04320

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.