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COCONUT Compound

mearnsetin

CNP0153428.0 · C16H12O8 · View on COCONUT ↗

2D Structure

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Identifiers

Namemearnsetin
IUPAC Name2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chromen-4-one
COCONUT IDCNP0153428.0
CAS16805-10-0
InChIKeyHKEQVXVLTOSXLQ-UHFFFAOYSA-N
InChIInChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3
SMILESCOC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O

Properties

Molecular FormulaC16H12O8
Molecular Weight332.26
Exact Mass332.05322
Log P (ALogP)2.00
TPSA140.59
H-Bond Donors / Acceptors5 / 8
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.48
NP-likeness1.74

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavones

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT

References (9)

  1. 10.1016/0031-9422(83)80110-1
  2. 10.1016/J.INDCROP.2012.12.022
  3. 10.1016/J.PHYTOCHEM.2011.01.018
  4. 10.1016/S0031-9422(00)85974-9
  5. 10.1016/S0031-9422(00)94317-6
  6. 10.1016/j.indcrop.2012.02.003
  7. 10.1021/np040006s
  8. 10.1248/CPB.49.768
  9. 10.1248/CPB.50.115

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.