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COCONUT Compound

5-henicosylbenzene-1,3-diol

CNP0342748.0 · C27H48O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name5-henicosylbenzene-1,3-diol
IUPAC Name5-henicosylbenzene-1,3-diol
COCONUT IDCNP0342748.0
CAS70110-59-7
InChIKeyBLHLKJLSYHEOGY-UHFFFAOYSA-N
InChIInChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3
SMILESCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

Properties

Molecular FormulaC27H48O2
Molecular Weight404.68
Exact Mass404.36543
Log P (ALogP)9.07
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds20
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.21
NP-likeness0.45

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 (10)

  1. 10.1007/BF00565824
  2. 10.1016/0304-3835(96)04294-2
  3. 10.1016/J.FOODCHEM.2018.12.109
  4. 10.1016/S0031-9422(00)00219-3
  5. 10.1021/JF0340456
  6. 10.1021/JF049726V
  7. 10.1021/JF051437Z
  8. 10.1021/JF0530805
  9. 10.1128/JB.139.2.448-453.1979
  10. 10.5281/zenodo.3541170

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.