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COCONUT Compound

FURFURYL ALCOHOL

CNP0152361.0 · C5H6O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameFURFURYL ALCOHOL
IUPAC Name2-furylmethanol
COCONUT IDCNP0152361.0
CAS98-00-0, 25212-86-6, 93793-62-5
InChIKeyXPFVYQJUAUNWIW-UHFFFAOYSA-N
InChIInChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
SMILESOCC1=CC=CO1

Properties

Molecular FormulaC5H6O2
Molecular Weight98.10
Exact Mass98.03678
Log P (ALogP)0.77
TPSA33.37
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness-0.11

Classification

NP PathwayPolyketides
NP SuperclassCyclic polyketides
NP ClassFurans
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassFurans
Chemical SubclassFurans

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (34)

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  2. 10.1002/FFJ.1187
  3. 10.1002/FFJ.1248
  4. 10.1002/FFJ.2730040304
  5. 10.1002/FFJ.2730100408
  6. 10.1007/S00226-009-0282-1
  7. 10.1016/J.ACA.2004.09.082
  8. 10.1016/J.CHROMA.2004.03.057
  9. 10.1016/J.INDCROP.2012.02.029
  10. 10.1016/J.INDCROP.2014.04.048
  11. 10.1016/S0031-9422(98)00459-2
  12. 10.1016/S0925-5214(02)00250-8
  13. 10.1016/j.talanta.2011.12.041
  14. 10.1021/JF00055A023
  15. 10.1021/JF00068A014
  16. 10.1021/JF00069A028
  17. 10.1021/JF60160A011
  18. 10.1021/JF60214A042
  19. 10.1021/JF60224A025
  20. 10.1021/JF980960T
  21. 10.1021/NP50029A010
  22. 10.1021/NP980341E
  23. 10.1021/jf00055a023
  24. 10.1021/jf1025345
  25. 10.1021/np50029a010
  26. 10.1021/np980341e
  27. 10.1080/00021369.1989.10869813
  28. 10.1080/10412905.1992.9698080
  29. 10.1080/10412905.1992.9698106
  30. 10.1080/10412905.1993.9698191
  31. 10.1080/10412905.1995.9698580
  32. 10.1155/2017/6873651
  33. 10.1271/BBB1961.48.2847
  34. 10.1271/BBB1961.52.1053

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.