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COCONUT Compound

64929-15-3

CNP0289039.2 · C15H18O4 · View on COCONUT ↗

2D Structure

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Identifiers

Name64929-15-3
IUPAC Name(3~{a}~{S},5~{a}~{R},6~{R},9~{b}~{S})-6-hydroxy-5~{a},9-dimethyl-3-methylene-3~{a},4,5,6,7,9~{b}-hexahydrobenzo[g]benzofuran-2,8-dione
COCONUT IDCNP0289039.2
CAS87550-01-4
InChIKeyQPXLDBMZJNDASA-PWXJCGIASA-N
InChIInChI=1S/C15H18O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9,11,13,17H,1,4-6H2,2-3H3/t9-,11+,13-,15-/m0/s1
SMILESC=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H](O)[C@]3(C)CC[C@@H]12

Properties

Molecular FormulaC15H18O4
Molecular Weight262.30
Exact Mass262.12051
Log P (ALogP)1.53
TPSA63.60
H-Bond Donors / Acceptors1 / 4
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness3.43

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassEudesmane sesquiterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassTerpene lactones

Reported in GR-MAPs Plants

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

References (6)

  1. 10.1002/food.19880321030
  2. 10.1002/ptr.2650090202
  3. 10.1016/0031-9422(94)00746-G
  4. 10.1016/S0031-9422(00)81291-1
  5. 10.1021/NP900462U
  6. 10.1055/S-2006-957930

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.