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COCONUT Compound

5-O-Methylgenistein

CNP0347540.0 · C16H12O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name5-O-Methylgenistein
IUPAC Name7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-chromen-4-one
COCONUT IDCNP0347540.0
CAS4569-98-6
InChIKeyYSINCDVRUMTOPK-UHFFFAOYSA-N
InChIInChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILESCOC1=CC(O)=CC2=C1C(=O)C(C1=CC=C(O)C=C1)=CO2

Properties

Molecular FormulaC16H12O5
Molecular Weight284.27
Exact Mass284.06847
Log P (ALogP)2.88
TPSA79.90
H-Bond Donors / Acceptors2 / 5
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.76
NP-likeness1.29

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassIsoflavonoids
NP ClassIsoflavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassIsoflavonoids
Chemical SubclassIsoflav-2-enes

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita” in COCONUT

References (20)

  1. 10.1002/PTR.2327
  2. 10.1016/0031-9422(90)85444-K
  3. 10.1016/0031-9422(95)00023-2
  4. 10.1016/0031-9422(95)00029-7
  5. 10.1016/0031-9422(95)00277-E
  6. 10.1016/J.BSE.2004.10.015
  7. 10.1016/J.PHYTOL.2009.05.001
  8. 10.1016/S0031-9422(00)80697-4
  9. 10.1016/S0031-9422(00)88486-1
  10. 10.1016/S0031-9422(00)90378-9
  11. 10.1016/S0031-9422(00)94255-9
  12. 10.1016/S0031-9422(97)00950-3
  13. 10.1016/S0305-1978(01)00116-8
  14. 10.1016/j.phytol.2009.05.001
  15. 10.1021/NP980112S
  16. 10.1021/NP990282K
  17. 10.1021/acs.jnatprod.8b00182
  18. 10.1055/S-2007-969273
  19. 10.1080/00021369.1986.10867639
  20. 10.4103/0973-1296.185752

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.