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COCONUT Compound

5-Heptadecylresorcinol

CNP0249632.0 · C23H40O2 · View on COCONUT ↗

2D Structure

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Identifiers

Name5-Heptadecylresorcinol
IUPAC Name5-heptadecylbenzene-1,3-diol
COCONUT IDCNP0249632.0
CAS41442-57-3
InChIKeyBBGNINPPDHJETF-UHFFFAOYSA-N
InChIInChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3
SMILESCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

Properties

Molecular FormulaC23H40O2
Molecular Weight348.57
Exact Mass348.30283
Log P (ALogP)7.51
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds16
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.30
NP-likeness0.52

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 (12)

  1. 10.1016/S0031-9422(00)82426-7
  2. 10.1016/S0031-9422(00)90602-2
  3. 10.1016/S0031-9422(82)85041-3
  4. 10.1016/j.bmc.2011.05.025
  5. 10.1021/JF00023A017
  6. 10.1021/JF0340456
  7. 10.1021/JF049726V
  8. 10.1021/JF051437Z
  9. 10.1021/JF0530805
  10. 10.1021/NP050520D
  11. 10.1021/np050520d
  12. 10.1071/ch9740345

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.