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COCONUT Compound

methyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

CNP0131592.1 · C16H22O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namemethyl (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
IUPAC Namemethyl (2~{Z},4~{E})-5-[(1~{S})-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoate
COCONUT IDCNP0131592.1
InChIKeyHHDYPZVHXGPCRG-PBVOKPDPSA-N
InChIInChI=1S/C16H22O4/c1-11(8-14(18)20-5)6-7-16(19)12(2)9-13(17)10-15(16,3)4/h6-9,19H,10H2,1-5H3/b7-6+,11-8-/t16-/m1/s1
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C

Properties

Molecular FormulaC16H22O4
Molecular Weight278.35
Exact Mass278.15181
Log P (ALogP)2.34
TPSA63.60
H-Bond Donors / Acceptors1 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.49
NP-likeness2.63

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 (4)

  1. 10.1007/S11418-007-0156-5
  2. 10.1016/J.CHROMA.2012.08.047
  3. 10.1021/np4002493
  4. 10.1271/BBB1961.52.1889

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.