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COCONUT Compound

NSC626777

CNP0299330.0 · C24H36O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameNSC626777
IUPAC Name5,7-dihydroxy-2-pentadecyl-chromen-4-one
COCONUT IDCNP0299330.0
CAS82513-78-8
InChIKeyASOPTATVXGFPQP-UHFFFAOYSA-N
InChIInChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-22(27)24-21(26)16-19(25)17-23(24)28-20/h16-18,25-26H,2-15H2,1H3
SMILESCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O)C=C(O)C=C2O1

Properties

Molecular FormulaC24H36O4
Molecular Weight388.55
Exact Mass388.26136
Log P (ALogP)6.84
TPSA70.67
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds14
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.35
NP-likeness1.05

Classification

NP PathwayPolyketides
NP SuperclassChromanes
NP ClassChromones
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassBenzopyrans
Chemical Subclass1-benzopyrans

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo var. cannabifolia” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (2)

  1. 10.1016/0031-9422(92)83610-B
  2. 10.1039/np9840100251

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.