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COCONUT Compound

Fraxinol

CNP0287985.0 · C11H10O5 · View on COCONUT ↗

2D Structure

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Identifiers

NameFraxinol
IUPAC Name6-hydroxy-5,7-dimethoxy-chromen-2-one
COCONUT IDCNP0287985.0
CAS486-28-2
InChIKeyPBPNOAHYDPHKFH-UHFFFAOYSA-N
InChIInChI=1S/C11H10O5/c1-14-8-5-7-6(3-4-9(12)16-7)11(15-2)10(8)13/h3-5,13H,1-2H3
SMILESCOC1=CC2=C(C=CC(=O)O2)C(OC)=C1O

Properties

Molecular FormulaC11H10O5
Molecular Weight222.20
Exact Mass222.05282
Log P (ALogP)1.52
TPSA68.90
H-Bond Donors / Acceptors1 / 5
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.78
NP-likeness1.29

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

Tephrosia purpurea as “Tephrosia Purpurea” in COCONUT

References (10)

  1. 10.1002/CHIN.200847212
  2. 10.1002/JCCS.200700169
  3. 10.1016/J.PHYMED.2006.11.021
  4. 10.1016/S0031-9422(98)00097-1
  5. 10.1021/NP50102A017
  6. 10.1055/S-2006-961529
  7. 10.1055/S-2007-990226
  8. 10.1248/CPB.33.4069
  9. 10.1248/CPB.43.1385
  10. 10.1248/YAKUSHI1947.107.6_435

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.