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COCONUT Compound

5,6,7-Trimethoxycoumarin

CNP0309703.0 · C12H12O5 · View on COCONUT ↗

2D Structure

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Identifiers

Name5,6,7-Trimethoxycoumarin
IUPAC Name5,6,7-trimethoxychromen-2-one
COCONUT IDCNP0309703.0
CAS55085-47-7
InChIKeyFOBNRKTURPWTQX-UHFFFAOYSA-N
InChIInChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3
SMILESCOC1=CC2=C(C=CC(=O)O2)C(OC)=C1OC

Properties

Molecular FormulaC12H12O5
Molecular Weight236.22
Exact Mass236.06847
Log P (ALogP)1.82
TPSA57.90
H-Bond Donors / Acceptors0 / 5
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.76
NP-likeness0.78

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassSimple coumarins
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassCoumarins and derivatives
Chemical SubclassCoumarins and derivatives

Reported in GR-MAPs Plants

Artemisia annua as “Artemisia annua L.” in COCONUT

References (8)

  1. 10.1016/0031-9422(95)00166-5
  2. 10.1016/J.PHYMED.2006.11.021
  3. 10.1016/S0031-9422(00)98005-1
  4. 10.1016/S0367-326X(00)00314-2
  5. 10.1016/S0968-0896(00)00225-X
  6. 10.1016/j.fitote.2021.105094
  7. 10.1055/S-2008-1034372
  8. 10.1248/CPB.52.1458

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.