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COCONUT Compound

Isolicoflavonol

CNP0401169.0 · C20H18O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameIsolicoflavonol
IUPAC Name3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
COCONUT IDCNP0401169.0
CAS94805-83-1
InChIKeyPGCKDCPTJAQQSQ-UHFFFAOYSA-N
InChIInChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3
SMILESCC(C)=CCC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O

Properties

Molecular FormulaC20H18O6
Molecular Weight354.36
Exact Mass354.11034
Log P (ALogP)3.79
TPSA111.13
H-Bond Donors / Acceptors4 / 6
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.53
NP-likeness2.03

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavones

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (9)

  1. 10.1016/S0024-3205(02)01864-7
  2. 10.1016/S0031-9422(00)97044-4
  3. 10.1016/S0031-9422(02)00378-3
  4. 10.1016/S0367-326X(03)00164-3
  5. 10.1021/NP010288L
  6. 10.1021/acs.jnatprod.5b00877
  7. 10.1021/np010288l
  8. 10.1248/CPB.36.2090
  9. 10.1248/CPB.45.1485

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.