|
Menu

COCONUT Compound

Thiamine

CNP0538996.0 · [C12H17N4OS]+ · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameThiamine
IUPAC Name2-[3-[(6-imino-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol
COCONUT IDCNP0538996.0
InChIKeyJZRWCGZRTZMZEH-UHFFFAOYSA-N
InChIInChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
SMILESCC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(=N)N1

Properties

Molecular Formula[C12H17N4OS]+
Molecular Weight265.36
Exact Mass265.11176
Log P (ALogP)0.44
TPSA76.64
H-Bond Donors / Acceptors3 / 4
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.70
NP-likeness-0.14

Classification

NP PathwayAlkaloids
NP SuperclassNicotinic acid alkaloids
NP ClassPyridine alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassDiazines
Chemical SubclassPyrimidines and pyrimidine derivatives

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
Chlorophytum brovillianum as “Chlorophytum borivilianum” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (14)

  1. 10.1007/s11130-020-00842-y
  2. 10.1016/B978-0-12-394294-4.00006-7
  3. 10.1016/j.heliyon.2019.e02462
  4. 10.1021/jf101029a
  5. 10.1038/msb.2011.65
  6. 10.1038/nbt.2488
  7. 10.1089/ind.2013.0013
  8. 10.1111/j.1750-3841.2008.00716.x
  9. 10.3136/NSKKK.48.606
  10. 10.3390/molecules24162945
  11. 10.3390/molecules24183212
  12. 10.3390/molecules25010011
  13. 10.3390/nu11061242
  14. 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.