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COCONUT Compound

Glycyrin

CNP0277848.0 · C22H22O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameGlycyrin
IUPAC Name3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one
COCONUT IDCNP0277848.0
CAS66056-18-6
InChIKeyFWWGXZYUURXJLK-UHFFFAOYSA-N
InChIInChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)14-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3
SMILESCOC1=CC2=C(C=C(C3=CC=C(O)C=C3O)C(=O)O2)C(OC)=C1CC=C(C)C

Properties

Molecular FormulaC22H22O6
Molecular Weight382.41
Exact Mass382.14164
Log P (ALogP)4.40
TPSA89.13
H-Bond Donors / Acceptors2 / 6
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness1.56

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassSimple coumarins
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassIsoflavonoids
Chemical SubclassIsoflav-3-enes

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (14)

  1. 10.1002/CHIN.200414234
  2. 10.1016/J.BMC.2010.07.073
  3. 10.1016/J.BMCL.2003.09.052
  4. 10.1016/J.BMCL.2009.12.106
  5. 10.1016/S0021-9673(01)83627-X
  6. 10.1016/S0024-3205(02)01864-7
  7. 10.1016/S0367-326X(03)00164-3
  8. 10.1021/JF00055A007
  9. 10.1021/NP2004775
  10. 10.1021/acs.jnatprod.5b00877
  11. 10.1021/np2004775
  12. 10.1055/S-2006-960950
  13. 10.1248/CPB.48.1286
  14. 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.