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COCONUT Compound

FURFURAL

CNP0178160.0 · C5H4O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameFURFURAL
IUPAC Namefuran-2-carbaldehyde
COCONUT IDCNP0178160.0
CAS98-01-1, 25067-38-3
InChIKeyHYBBIBNJHNGZAN-UHFFFAOYSA-N
InChIInChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
SMILESO=CC1=CC=CO1

Properties

Molecular FormulaC5H4O2
Molecular Weight96.08
Exact Mass96.02113
Log P (ALogP)1.09
TPSA30.21
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.49
NP-likeness-0.31

Classification

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

Reported in GR-MAPs Plants

Centella asiatica as “Centella asiatica” in COCONUT
Chrysopogon zizanioides as “Chrysopogon zizanioides” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT

References (67)

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  38. 10.1021/jf011456i
  39. 10.1021/jf302075w
  40. 10.1021/jf60224a046

Showing 40 of 67. See all references on COCONUT.

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.