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COCONUT Compound

Eupatorin

CNP0405816.0 · C18H16O7 · View on COCONUT ↗

2D Structure

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Identifiers

NameEupatorin
IUPAC Name5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one
COCONUT IDCNP0405816.0
CAS855-96-9
InChIKeyKLAOKWJLUQKWIF-UHFFFAOYSA-N
InChIInChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
SMILESCOC1=CC=C(C2=CC(=O)C3=C(O)C(OC)=C(OC)C=C3O2)C=C1O

Properties

Molecular FormulaC18H16O7
Molecular Weight344.32
Exact Mass344.08960
Log P (ALogP)2.90
TPSA98.36
H-Bond Donors / Acceptors2 / 7
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.75
NP-likeness1.23

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassO-methylated flavonoids

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT
Mentha piperita as “Mentha piperita; Mentha x piperita” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (100)

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  6. 10.1007/BF00236389
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  33. 10.1016/J.MATURITAS.2006.06.014
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  36. 10.1016/S0031-9422(00)00223-5
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  39. 10.1016/S0031-9422(00)81780-X
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Showing 40 of 100. See all references on COCONUT.

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.