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COCONUT Compound

Falcarindiol

CNP0229318.5 · C17H24O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameFalcarindiol
IUPAC Name(3~{S},8~{S},9~{Z})-heptadeca-1,9-dien-4,6-diyne-3,8-diol
COCONUT IDCNP0229318.5
CAS55297-87-5
InChIKeyQWCNQXNAFCBLLV-RCQSYPNMSA-N
InChIInChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m0/s1
SMILESC=C[C@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC

Properties

Molecular FormulaC17H24O2
Molecular Weight260.38
Exact Mass260.17763
Log P (ALogP)2.82
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds8
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.40
NP-likeness2.39

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFatty alcohols
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty alcohols

Reported in GR-MAPs Plants

Daucus carota as “Daucus carota; Daucus carota subsp. sativus” in COCONUT

References (19)

  1. 10.1002/ARDP.19773100403
  2. 10.1002/CBER.19681010221
  3. 10.1002/CBER.19681010405
  4. 10.1002/ardp.19773100403
  5. 10.1016/0031-9422(79)80133-8
  6. 10.1021/JF034085+
  7. 10.1021/JF073494T
  8. 10.1021/NP960224O
  9. 10.1021/NP970182J
  10. 10.1021/acs.jnatprod.9b00691
  11. 10.1021/np200265d
  12. 10.1055/S-2006-957872
  13. 10.1055/S-2006-958132
  14. 10.1248/BPB.30.1340
  15. 10.1248/CPB.46.871
  16. 10.1248/CPB.46.875
  17. 10.1248/CPB.47.96
  18. 10.1248/CPB.50.115
  19. 10.1271/BBB.60.152

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.