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COCONUT Compound

MALTOL

CNP0287207.0 · C6H6O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameMALTOL
IUPAC Name3-hydroxy-2-methyl-pyran-4-one
COCONUT IDCNP0287207.0
CAS118-71-8
InChIKeyXPCTZQVDEJYUGT-UHFFFAOYSA-N
InChIInChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
SMILESCC1=C(O)C(=O)C=CO1

Properties

Molecular FormulaC6H6O3
Molecular Weight126.11
Exact Mass126.03169
Log P (ALogP)0.65
TPSA50.44
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness0.92

Classification

NP PathwayPolyketides
NP SuperclassCyclic polyketides
NP Class4-pyrone derivatives
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassPyrans
Chemical SubclassPyranones and derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT

References (26)

  1. 10.1002/BMC.969
  2. 10.1006/JFCA.1997.0535
  3. 10.1007/BF00564353
  4. 10.1007/BF02975159
  5. 10.1007/S00226-009-0282-1
  6. 10.1016/J.CHROMA.2004.03.057
  7. 10.1016/S0031-9422(00)00407-6
  8. 10.1016/S0031-9422(00)95184-7
  9. 10.1016/S0031-9422(00)97400-4
  10. 10.1016/S0031-9422(00)98014-2
  11. 10.1016/S0040-4039(00)85321-6
  12. 10.1016/S0378-8741(97)00042-1
  13. 10.1021/JF60160A010
  14. 10.1021/JF60214A042
  15. 10.1021/NP0305425
  16. 10.1021/NP100902F
  17. 10.1021/NP9905315
  18. 10.1021/np100902f
  19. 10.1071/CH9681927
  20. 10.1071/ch9681927
  21. 10.1246/BCSJ.60.981
  22. 10.1248/CPB.22.1008
  23. 10.1248/YAKUSHI1947.107.7_491
  24. 10.1271/BBB1961.51.1449
  25. 10.3390/MD15120383
  26. 10.3390/md15120383

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.