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COCONUT Compound

(2~{S},3~{R})-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one

CNP0138769.3 · C25H28O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(2~{S},3~{R})-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one
COCONUT IDCNP0138769.3
InChIKeyLAQLCZKPJGMFRM-ZEQRLZLVSA-N
InChIInChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3/t23-,24-/m0/s1
SMILESCC(C)=CCC1=CC([C@@H]2OC3=C(C=CC(O)=C3CC=C(C)C)C(=O)[C@@H]2O)=CC=C1O

Properties

Molecular FormulaC25H28O5
Molecular Weight408.49
Exact Mass408.19367
Log P (ALogP)4.79
TPSA86.99
H-Bond Donors / Acceptors3 / 5
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.62
NP-likeness2.11

Classification

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

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra var. typica” in COCONUT

References (2)

  1. 10.1016/0031-9422(94)00721-5
  2. 10.1021/ACS.ANALCHEM.6B04919

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.