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COCONUT Compound

3'-Methoxydaidzein

CNP0135794.0 · C16H12O5 · View on COCONUT ↗

2D Structure

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Identifiers

Name3'-Methoxydaidzein
IUPAC Name7-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
COCONUT IDCNP0135794.0
CAS21913-98-4
InChIKeyMUYAUELJBWQNDH-UHFFFAOYSA-N
InChIInChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3
SMILESCOC1=CC(C2=COC3=CC(O)=CC=C3C2=O)=CC=C1O

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-likeness1.03

Classification

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

Reported in GR-MAPs Plants

Tephrosia purpurea as “Tephrosia purpurea” in COCONUT

References (14)

  1. 10.1002/JCCS.199800035
  2. 10.1007/BF00564927
  3. 10.1016/J.PHYTOCHEM.2007.02.015
  4. 10.1016/J.PHYTOCHEM.2010.04.011
  5. 10.1021/NP030008X
  6. 10.1021/NP100339U
  7. 10.1021/NP900676Y
  8. 10.1021/NP970236P
  9. 10.1021/acs.jafc.0c00878
  10. 10.1039/P19870002723
  11. 10.1055/S-2006-957534
  12. 10.1248/CPB.20.2488
  13. 10.1248/CPB.33.5130
  14. 10.1248/CPB.37.979

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.