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COCONUT Compound

22649-07-6

CNP0311593.0 · C15H16O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name22649-07-6
IUPAC Name1-(1-hydroxy-6,8-dimethoxy-3-methyl-2-naphthyl)ethanone
COCONUT IDCNP0311593.0
InChIKeyFHHUIFBQMMGHQW-UHFFFAOYSA-N
InChIInChI=1S/C15H16O4/c1-8-5-10-6-11(18-3)7-12(19-4)14(10)15(17)13(8)9(2)16/h5-7,17H,1-4H3
SMILESCOC1=CC(OC)=C2C(O)=C(C(C)=O)C(C)=CC2=C1

Properties

Molecular FormulaC15H16O4
Molecular Weight260.29
Exact Mass260.10486
Log P (ALogP)3.07
TPSA55.76
H-Bond Donors / Acceptors1 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.86
NP-likeness1.03

Classification

NP PathwayPolyketides
NP SuperclassNaphthalenes
NP ClassNaphthalenes and derivatives
Chemical SuperclassBenzenoids
Chemical ClassNaphthalenes
Chemical SubclassNaphthols and derivatives

Reported in GR-MAPs Plants

Cassia angustifolia as “Senna alexandrina” in COCONUT

References (4)

  1. 10.1016/S0031-9422(00)82534-0
  2. 10.1021/NP500430Q
  3. 10.1021/np500430q
  4. 10.1039/C002773A

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.