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COCONUT Compound

(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one

CNP0331467.2 · C20H20O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
IUPAC Name(2~{S})-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one
COCONUT IDCNP0331467.2
InChIKeyUOWOIGNEFLTNAW-KRWDZBQOSA-N
InChIInChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10,17,21,23H,9,11H2,1-2H3/t17-/m0/s1
SMILESCC(C)=CCC1=C(O)C=C2O[C@H](C3=CC=CC=C3)CC(=O)C2=C1O

Properties

Molecular FormulaC20H20O4
Molecular Weight324.38
Exact Mass324.13616
Log P (ALogP)4.31
TPSA66.76
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.83
NP-likeness2.06

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavanones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavans

Reported in GR-MAPs Plants

Viola odorata as “Viola odorata” in COCONUT

References (10)

  1. 10.1007/BF00574601
  2. 10.1007/BF02759632
  3. 10.1016/J.PHYTOCHEM.2008.03.025
  4. 10.1016/S0031-9422(00)90498-9
  5. 10.1016/S0031-9422(00)97725-2
  6. 10.1016/S0031-9422(00)98664-3
  7. 10.1021/np300660y
  8. 10.1055/S-2005-873163
  9. 10.1590/S0103-50532012000300015
  10. 10.3390/molecules20047143

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.