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COCONUT Compound

Takakin

CNP0321840.0 · C16H12O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameTakakin
IUPAC Name5,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
COCONUT IDCNP0321840.0
InChIKeyFIYPYRNWAKRRIU-UHFFFAOYSA-N
InChIInChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)13-7-11(18)14-10(17)6-12(19)15(20)16(14)22-13/h2-7,17,19-20H,1H3
SMILESCOC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C(O)=C3O2)C=C1

Properties

Molecular FormulaC16H12O6
Molecular Weight300.27
Exact Mass300.06339
Log P (ALogP)2.59
TPSA100.13
H-Bond Donors / Acceptors3 / 6
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness1.27

Classification

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

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (4)

  1. 10.1016/0031-9422(81)84048-4
  2. 10.1016/S0367-326X(01)00299-4
  3. 10.1515/ZNC-1997-9-1003
  4. 10.1515/znc-1997-9-1003

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.