|
Menu

COCONUT Compound

Myoinositol

CNP0254016.4 · C6H12O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameMyoinositol
IUPAC Namecyclohexane-1,2,3,4,5,6-hexol
COCONUT IDCNP0254016.4
InChIKeyCDAISMWEOUEBRE-CDRYSYESSA-N
InChIInChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
SMILESO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

Properties

Molecular FormulaC6H12O6
Molecular Weight180.16
Exact Mass180.06339
Log P (ALogP)-3.83
TPSA121.38
H-Bond Donors / Acceptors6 / 6
Rotatable Bonds0
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.23
NP-likeness0.68

Classification

NP PathwayCarbohydrates
NP SuperclassPolyols
NP ClassCyclitols
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum L.” in COCONUT

References (21)

  1. 10.1006/JFCA.2000.0968
  2. 10.1007/S11306-008-0128-0
  3. 10.1016/0031-9422(80)83210-9
  4. 10.1016/0031-9422(80)83211-0
  5. 10.1016/J.FOODCHEM.2019.125649
  6. 10.1016/J.FOODRES.2017.10.005
  7. 10.1016/J.PHYTOCHEM.2007.07.001
  8. 10.1016/J.PHYTOCHEM.2009.09.018
  9. 10.1016/J.PHYTOCHEM.2016.12.003
  10. 10.1016/J.POSTHARVBIO.2013.11.004
  11. 10.1016/S0016-0032(26)91134-4
  12. 10.1016/S0031-9422(97)00766-8
  13. 10.1021/JF400428T
  14. 10.1021/NP050034Q
  15. 10.1039/CT9201700140
  16. 10.1074/jbc.M113.501635
  17. 10.1080/15592324.2016.1249080
  18. 10.1104/PP.104.053793
  19. 10.1104/PP.36.4.492
  20. 10.1186/S12870-019-2042-1
  21. 10.1371/JOURNAL.PONE.0206641

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.