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COCONUT Compound

pyridoxine

CNP0297581.0 · C8H11NO3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namepyridoxine
IUPAC Name4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol
COCONUT IDCNP0297581.0
CAS65-23-6, 12001-77-3, 65-23-6 (FREE BASE), 58-56-0, 58-56-0 (HCL)
InChIKeyLXNHXLLTXMVWPM-UHFFFAOYSA-N
InChIInChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
SMILESCC1=NC=C(CO)C(CO)=C1O

Properties

Molecular FormulaC8H11NO3
Molecular Weight169.18
Exact Mass169.07389
Log P (ALogP)0.08
TPSA73.58
H-Bond Donors / Acceptors3 / 4
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.59
NP-likeness0.64

Classification

NP PathwayAlkaloids
NP SuperclassNicotinic acid alkaloids
NP ClassPyridine alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassPyridines and derivatives
Chemical SubclassPyridoxines

Reported in GR-MAPs Plants

Papaver somniferum as “Papaver somniferum” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (23)

  1. 10.1007/S00216-012-6339-2
  2. 10.1007/S00299-017-2236-7
  3. 10.1007/s00216-012-6339-2
  4. 10.1016/J.LFS.2004.10.055
  5. 10.1016/j.heliyon.2019.e02462
  6. 10.1021/JA00110A032
  7. 10.1021/JA0113201
  8. 10.1021/JA9742085
  9. 10.1021/JF60200A008
  10. 10.1021/acsfoodscitech.1c00262
  11. 10.1038/170913C0
  12. 10.1038/MSB.2011.65
  13. 10.1038/NBT.2488
  14. 10.1038/msb.2011.65
  15. 10.1080/00380768.2014.945390
  16. 10.1089/ind.2013.0013
  17. 10.1093/pcp/pcn183
  18. 10.1111/j.1750-3841.2008.00716.x
  19. 10.1373/CLINCHEM.2005.066217
  20. 10.1373/clinchem.2005.066217
  21. 10.1515/ZNC-1998-9-1002
  22. 10.3136/NSKKK.48.606
  23. 10.3390/plants11111394

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.