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COCONUT Compound

Topazolin

CNP0267807.0 · C21H20O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameTopazolin
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
COCONUT IDCNP0267807.0
CAS109605-79-0
InChIKeyVVXGFIWLFZMBCJ-UHFFFAOYSA-N
InChIInChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16-17(18(14)24)19(25)21(26-3)20(27-16)12-5-7-13(22)8-6-12/h4-8,10,22-24H,9H2,1-3H3
SMILESCOC1=C(C2=CC=C(O)C=C2)OC2=CC(O)=C(CC=C(C)C)C(O)=C2C1=O

Properties

Molecular FormulaC21H20O6
Molecular Weight368.39
Exact Mass368.12599
Log P (ALogP)4.09
TPSA100.13
H-Bond Donors / Acceptors3 / 6
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.60
NP-likeness1.89

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassO-methylated flavonoids

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (7)

  1. 10.1016/S0031-9422(00)00244-2
  2. 10.1016/S0031-9422(00)89648-X
  3. 10.1021/acs.jnatprod.5b00877
  4. 10.1021/acs.jnatprod.9b00262
  5. 10.1080/00021369.1987.10868135
  6. 10.1271/BBB1961.51.1039
  7. 10.3987/COM-91-5951

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.