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COCONUT Compound

(-)-Isopulegol

CNP0232477.4 · C10H18O · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-Isopulegol
IUPAC Name(1~{R},2~{S},5~{R})-2-isopropenyl-5-methyl-cyclohexanol
COCONUT IDCNP0232477.4
CAS89-79-2, 50373-36-9, 59905-53-2
InChIKeyZYTMANIQRDEHIO-KXUCPTDWSA-N
InChIInChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
SMILESC=C(C)[C@@H]1CC[C@@H](C)C[C@H]1O

Properties

Molecular FormulaC10H18O
Molecular Weight154.25
Exact Mass154.13577
Log P (ALogP)2.36
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.57
NP-likeness2.39

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassMenthane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Mentha Arvensis as “Mentha arvensis; Mentha arvensis L.” in COCONUT
Eucalyptus citriodora as “Corymbia citriodora; Eucalyptus citriodora” in COCONUT

References (18)

  1. 10.1016/0378-8741(91)90062-I
  2. 10.1016/J.FOODCHEM.2015.11.033
  3. 10.1016/J.PHYTOL.2014.03.007
  4. 10.1016/j.bse.2004.05.001
  5. 10.1016/j.phytol.2014.03.007
  6. 10.1021/JF0402633
  7. 10.1021/NP100531X
  8. 10.1021/NP400872M
  9. 10.1021/np100531x
  10. 10.1021/np400872m
  11. 10.1076/1388-0209(200007)3831-SFT197
  12. 10.1080/10412905.1989.9697790
  13. 10.1080/10412905.1991.9697906
  14. 10.1080/10412905.1991.9697994
  15. 10.1139/V69-334
  16. 10.1515/ZNC-1987-1-227
  17. 10.3390/MOLECULES21111576
  18. 10.4314/BCSE.V11I1.21012

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.