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COCONUT Compound

Egonol Acetate

CNP0216516.0 · C21H20O6 · View on COCONUT ↗

2D Structure

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Identifiers

NameEgonol Acetate
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-benzofuran-5-yl]propyl acetate
COCONUT IDCNP0216516.0
CAS15434-00-1
InChIKeyKOUYRIXNPBTZIN-UHFFFAOYSA-N
InChIInChI=1S/C21H20O6/c1-13(22)24-7-3-4-14-8-16-11-18(27-21(16)20(9-14)23-2)15-5-6-17-19(10-15)26-12-25-17/h5-6,8-11H,3-4,7,12H2,1-2H3
SMILESCOC1=CC(CCCOC(C)=O)=CC2=C1OC(C1=CC=C3OCOC3=C1)=C2

Properties

Molecular FormulaC21H20O6
Molecular Weight368.39
Exact Mass368.12599
Log P (ALogP)4.33
TPSA67.13
H-Bond Donors / Acceptors0 / 6
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.48
NP-likeness0.60

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassLignans
NP ClassNeolignans
Chemical SuperclassPhenylpropanoids and polyketides
Chemical Class2-arylbenzofuran flavonoids
Chemical Subclass2-arylbenzofuran flavonoids

Reported in GR-MAPs Plants

Styrax officinale as “Styrax officinalis” in COCONUT

References (6)

  1. 10.1007/S10600-008-9090-3
  2. 10.1016/0031-9422(88)80314-5
  3. 10.1016/S0031-9422(03)00357-1
  4. 10.1021/NP200308J
  5. 10.1021/np200308j
  6. 10.1055/S-2005-871226

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.