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COCONUT Compound

Shinflavanone

CNP0199333.1 · C25H26O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameShinflavanone
IUPAC Name(2~{S})-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
COCONUT IDCNP0199333.1
CAS157414-03-4
InChIKeyNEIURIYDQMKXIG-QHCPKHFHSA-N
InChIInChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1
SMILESCC(C)=CCC1=CC([C@@H]2CC(=O)C3=CC=C4OC(C)(C)C=CC4=C3O2)=CC=C1O

Properties

Molecular FormulaC25H26O4
Molecular Weight390.48
Exact Mass390.18311
Log P (ALogP)5.79
TPSA55.76
H-Bond Donors / Acceptors1 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.67
NP-likeness2.57

Classification

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

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (5)

  1. 10.1016/J.BMC.2009.11.027
  2. 10.1021/ACS.JNATPROD.6B00783
  3. 10.1248/CPB.44.1218
  4. 10.1248/YAKUSHI.123.619
  5. 10.3987/COM-97-7906

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.