|
Menu

COCONUT Compound

14-Deoxylactucin

CNP0122853.1 · C15H16O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name14-Deoxylactucin
IUPAC Name(3~{a}~{R},4~{S},9~{a}~{S},9~{b}~{R})-4-hydroxy-6,9-dimethyl-3-methylene-4,5,9~{a},9~{b}-tetrahydro-3~{a}~{H}-azuleno[4,5-b]furan-2,7-dione
COCONUT IDCNP0122853.1
CAS74635-52-2
InChIKeyLLUKLZVIROBDGI-SCUASFONSA-N
InChIInChI=1S/C15H16O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,10,12-14,17H,3-4H2,1-2H3/t10-,12-,13+,14+/m0/s1
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12

Properties

Molecular FormulaC15H16O4
Molecular Weight260.29
Exact Mass260.10486
Log P (ALogP)1.31
TPSA63.60
H-Bond Donors / Acceptors1 / 4
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness3.13

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassGuaiane sesquiterpenoids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassLactones
Chemical SubclassGamma butyrolactones

Reported in GR-MAPs Plants

Tanacetum cinerariifolium as “Tanacetum cinerariifolium (Trevir.) Sch. Bip.” in COCONUT

References (9)

  1. 10.1002/food.19880321030
  2. 10.1002/ptr.2650090202
  3. 10.1016/0031-9422(80)85022-9
  4. 10.1016/0031-9422(90)80039-J
  5. 10.1016/0031-9422(91)83730-9
  6. 10.1016/J.PHYTOCHEM.2007.04.013
  7. 10.1016/S0031-9422(01)00389-2
  8. 10.1021/acs.jnatprod.6b00694
  9. 10.5586/asbp.1988.051

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.