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COCONUT Compound

UEEJDIUOCUCVHN-PWSUYJOCSA-

CNP0262013.2 · C13H22O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameUEEJDIUOCUCVHN-PWSUYJOCSA-
IUPAC Name(4~{R})-4-[(3~{R})-3-hydroxybutyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
COCONUT IDCNP0262013.2
InChIKeyUEEJDIUOCUCVHN-PWSUYJOCSA-N
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1
SMILESCC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O

Properties

Molecular FormulaC13H22O2
Molecular Weight210.32
Exact Mass210.16198
Log P (ALogP)2.71
TPSA37.30
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.78
NP-likeness2.65

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassApocarotenoids(ε-)
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (9)

  1. 10.1016/J.PHYTOCHEM.2003.11.018
  2. 10.1016/S0031-9422(00)80386-6
  3. 10.1016/S0031-9422(97)00995-3
  4. 10.1021/NP049857Q
  5. 10.1039/c39720000113
  6. 10.1055/S-2005-864191
  7. 10.1111/J.1365-2621.1994.TB06919.X
  8. 10.1248/CPB.57.636
  9. 10.1248/CPB.58.939

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.