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COCONUT Compound

Cirsiumaldehyde

CNP0149786.0 · C12H10O5 · View on COCONUT ↗

2D Structure

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Identifiers

NameCirsiumaldehyde
IUPAC Name5-[(5-formyl-2-furyl)methoxymethyl]furan-2-carbaldehyde
COCONUT IDCNP0149786.0
CAS7389-38-0
InChIKeyTZTWOBUHCLWLNK-UHFFFAOYSA-N
InChIInChI=1S/C12H10O5/c13-5-9-1-3-11(16-9)7-15-8-12-4-2-10(6-14)17-12/h1-6H,7-8H2
SMILESO=CC1=CC=C(COCC2=CC=C(C=O)O2)O1

Properties

Molecular FormulaC12H10O5
Molecular Weight234.21
Exact Mass234.05282
Log P (ALogP)2.21
TPSA69.65
H-Bond Donors / Acceptors0 / 5
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.72
NP-likeness-0.14

Classification

NP PathwayPolyketides
NP SuperclassCyclic polyketides
NP ClassFurans
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (8)

  1. 10.1007/978-3-7091-1084-3_5
  2. 10.1007/BF02980077
  3. 10.1055/S-2001-14337
  4. 10.1055/S-2006-961014
  5. 10.1080/14786410903075457
  6. 10.1248/CPB.28.717
  7. 10.1248/yakushi.131.423
  8. 10.14233/ajchem.2014.17544

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.