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COCONUT Compound

O-CYMENE

CNP0093801.0 · C10H14 · View on COCONUT ↗

This compound is also curated in GR-MAPs, with spectra, bioactivity and 3D structure: view GR-MAPs record MOL95

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameO-CYMENE
IUPAC Name1-isopropyl-2-methyl-benzene
COCONUT IDCNP0093801.0
CAS527-84-4, 25155-15-1
InChIKeyWWRCMNKATXZARA-UHFFFAOYSA-N
InChIInChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
SMILESCC1=CC=CC=C1C(C)C

Properties

Molecular FormulaC10H14
Molecular Weight134.22
Exact Mass134.10955
Log P (ALogP)3.12
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness-0.66

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassMenthane monoterpenoids
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassCumenes

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Artemisia annua as “Artemisia annua L.” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Valeriana jatamansi as “Valeriana jatamansi” in COCONUT
Cymbopogon martini as “Cymbopogon martinii” in COCONUT

References (33)

  1. 10.1002/PCA.1296
  2. 10.1016/0305-1978(95)00026-Q
  3. 10.1016/J.FOODCHEM.2015.11.033
  4. 10.1016/J.FOODCHEM.2019.02.022
  5. 10.1016/J.FOODCONT.2013.06.056
  6. 10.1016/J.JEP.2012.10.010
  7. 10.1016/J.JPLPH.2018.10.006
  8. 10.1016/J.PHYMED.2010.03.020
  9. 10.1016/J.PHYMED.2011.12.003
  10. 10.1016/J.PHYTOCHEM.2005.10.025
  11. 10.1016/J.PHYTOCHEM.2006.08.002
  12. 10.1016/J.TALANTA.2008.07.061
  13. 10.1016/S0031-9422(97)00141-6
  14. 10.1016/S0367-326X(00)00154-4
  15. 10.1016/S0378-8741(00)00214-2
  16. 10.1016/j.bse.2009.06.003
  17. 10.1016/j.lwt.2023.115213
  18. 10.1021/JF00073A015
  19. 10.1021/JO040272A
  20. 10.1021/NP030475E
  21. 10.1055/S-2006-957641
  22. 10.1080/03235400902927246
  23. 10.1080/10412905.1991.9697930
  24. 10.1111/J.1750-3841.2012.02618.X
  25. 10.1134/S1061934810090030
  26. 10.1248/CPB.54.936
  27. 10.14233/ajchem.2016.19563
  28. 10.2478/V10007-009-0022-Y
  29. 10.3390/MOLECULES20035062
  30. 10.3390/MOLECULES21111576
  31. 10.3390/MOLECULES24112053
  32. 10.3390/MOLECULES24234244
  33. 10.5650/JOS.ESS14057

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.