|
Menu

COCONUT Compound

Cannabinodiol

CNP0315919.0 · C21H26O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameCannabinodiol
IUPAC Name2-(2-isopropenyl-5-methyl-phenyl)-5-pentyl-benzene-1,3-diol
COCONUT IDCNP0315919.0
CAS39624-81-2
InChIKeyTWKHUZXSTKISQC-UHFFFAOYSA-N
InChIInChI=1S/C21H26O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h9-13,22-23H,2,5-8H2,1,3-4H3
SMILESC=C(C)C1=CC=C(C)C=C1C1=C(O)C=C(CCCCC)C=C1O

Properties

Molecular FormulaC21H26O2
Molecular Weight310.44
Exact Mass310.19328
Log P (ALogP)5.84
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds6
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.66
NP-likeness0.72

Classification

NP PathwayPolyketides
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassPhenylpropenes

Reported in GR-MAPs Plants

Canabis Sativa as “Cannabis sativa; Cannabis sativa L.” in COCONUT

References (6)

  1. 10.1002/food.19880321030
  2. 10.1007/S11101-008-9094-4
  3. 10.1007/s11101-008-9094-4
  4. 10.1016/j.lfs.2005.09.011
  5. 10.1021/NP50008A001
  6. 10.1093/PCP/PCN150

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.