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COCONUT Compound

Homobaldrinal

CNP0125798.0 · C15H16O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameHomobaldrinal
IUPAC Name(7-formylcyclopenta[c]pyran-4-yl)methyl 3-methylbutanoate
COCONUT IDCNP0125798.0
CAS67910-07-0
InChIKeyLTVSLKWNAZKBEX-UHFFFAOYSA-N
InChIInChI=1S/C15H16O4/c1-10(2)5-15(17)19-8-12-7-18-9-14-11(6-16)3-4-13(12)14/h3-4,6-7,9-10H,5,8H2,1-2H3
SMILESCC(C)CC(=O)OCC1=COC=C2C(C=O)=CC=C12

Properties

Molecular FormulaC15H16O4
Molecular Weight260.29
Exact Mass260.10486
Log P (ALogP)3.29
TPSA56.51
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness0.82

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassIridoids monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acid esters

Reported in GR-MAPs Plants

Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (7)

  1. 10.1002/(SICI)1099-1565(200005/06)11:3<179::AID-PCA515>3.0.CO;2-5
  2. 10.1002/JCCS.200700064
  3. 10.1002/food.19880321030
  4. 10.1016/0378-8741(88)90123-7
  5. 10.1016/S0944-7113(98)80032-9
  6. 10.1080/10286020.2011.618804
  7. 10.2478/v10136-009-0002-z

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.