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COCONUT Compound

CNP0359341.1

CNP0359341.1 · C25H28O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0359341.1
InChIKeyFFPFIAFZJXSGDK-XKZIYDEJSA-N
InChIInChI=1S/C25H28O5/c1-15(2)5-7-17-11-18(9-10-21(17)26)22(27)13-24(29)20-12-19(8-6-16(3)4)23(28)14-25(20)30/h5-6,9-14,26-28,30H,7-8H2,1-4H3/b22-13-
SMILESCC(C)=CCC1=CC(/C(O)=C/C(=O)C2=CC(CC=C(C)C)=C(O)C=C2O)=CC=C1O

Properties

Molecular FormulaC25H28O5
Molecular Weight408.49
Exact Mass408.19367
Log P (ALogP)5.60
TPSA97.99
H-Bond Donors / Acceptors4 / 5
Rotatable Bonds7
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.21
NP-likeness1.12

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassChalcones
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (5)

  1. 10.1016/J.CHROMA.2011.09.030
  2. 10.1016/S0031-9422(00)00337-X
  3. 10.1248/CPB.40.392
  4. 10.3987/COM-91-5891
  5. 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.