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COCONUT Compound

5-Tricosyl-1,3-benzenediol

CNP0166542.0 · C29H52O2 · View on COCONUT ↗

2D Structure

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Identifiers

Name5-Tricosyl-1,3-benzenediol
IUPAC Name5-tricosylbenzene-1,3-diol
COCONUT IDCNP0166542.0
CAS70110-60-0
InChIKeyOHTBGMREZYLZQD-UHFFFAOYSA-N
InChIInChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3
SMILESCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

Properties

Molecular FormulaC29H52O2
Molecular Weight432.73
Exact Mass432.39673
Log P (ALogP)9.85
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds22
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.18
NP-likeness0.42

Classification

NP PathwayPolyketides
NP SuperclassAromatic polyketides
NP ClassCatechols with side chains
Chemical SuperclassBenzenoids
Chemical ClassPhenols
Chemical SubclassBenzenediols

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (7)

  1. 10.1016/J.FOODCHEM.2018.12.109
  2. 10.1016/S0031-9422(00)00219-3
  3. 10.1016/j.bmc.2011.05.025
  4. 10.1021/JF0340456
  5. 10.1021/JF049726V
  6. 10.1021/JF051437Z
  7. 10.1021/JF0530805

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.