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COCONUT Compound

CNP0304035.1

CNP0304035.1 · C25H26O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0304035.1
InChIKeyDYPJOHFWCNIBKZ-RMKNXTFCSA-N
InChIInChI=1S/C25H26O5/c1-15(2)5-7-18-21(27)10-8-19(23(18)29)20(26)9-6-16-13-17-11-12-25(3,4)30-24(17)22(28)14-16/h5-6,8-14,27-29H,7H2,1-4H3/b9-6+
SMILESCC(C)=CCC1=C(O)C=CC(C(=O)/C=C/C2=CC(O)=C3OC(C)(C)C=CC3=C2)=C1O

Properties

Molecular FormulaC25H26O5
Molecular Weight406.48
Exact Mass406.17802
Log P (ALogP)5.39
TPSA86.99
H-Bond Donors / Acceptors3 / 5
Rotatable Bonds5
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.35
NP-likeness2.13

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 (6)

  1. 10.1002/CBDV.200900326
  2. 10.1016/J.BMC.2009.11.027
  3. 10.1016/S0031-9422(96)00391-3
  4. 10.1021/ACS.JNATPROD.6B00783
  5. 10.1021/acs.jnatprod.6b00783
  6. 10.1248/CPB.44.1218

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.