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COCONUT Compound

Fraxidin

CNP0147370.0 · C11H10O5 · View on COCONUT ↗

2D Structure

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Identifiers

NameFraxidin
IUPAC Name8-hydroxy-6,7-dimethoxy-chromen-2-one
COCONUT IDCNP0147370.0
CAS525-21-3
InChIKeyQNFBKOHHLAWWTC-UHFFFAOYSA-N
InChIInChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3
SMILESCOC1=CC2=C(OC(=O)C=C2)C(O)=C1OC

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-likeness1.32

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

Vitex negundo as “Vitex negundo” in COCONUT

References (25)

  1. 10.1002/RCM.3559
  2. 10.1002/RCM.5123
  3. 10.1007/BF00567042
  4. 10.1007/BF00574752
  5. 10.1007/BF00598293
  6. 10.1007/S10600-015-1519-X
  7. 10.1016/J.BMC.2003.11.017
  8. 10.1016/J.BMCL.2011.09.032
  9. 10.1016/J.CLPT.2004.08.023
  10. 10.1016/J.PHYMED.2006.11.021
  11. 10.1016/S0031-9422(98)00097-1
  12. 10.1016/S0944-7113(00)80075-6
  13. 10.1016/j.phytol.2015.11.006
  14. 10.1021/NP010103A
  15. 10.1021/NP050553T
  16. 10.1021/NP068045M
  17. 10.1021/NP400701K
  18. 10.1021/NP800643N
  19. 10.1021/np400701k
  20. 10.1055/S-0028-1097913
  21. 10.1055/S-2006-958106
  22. 10.1055/S-2006-960867
  23. 10.1055/S-2006-961529
  24. 10.1248/CPB.49.154
  25. 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.