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COCONUT Compound

Glycyrol

CNP0330536.0 · C21H18O6 · View on COCONUT ↗

2D Structure

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Identifiers

NameGlycyrol
IUPAC Name3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)benzofuro[3,2-c]chromen-6-one
COCONUT IDCNP0330536.0
CAS23013-84-5
InChIKeyLWESBHWAOZORCQ-UHFFFAOYSA-N
InChIInChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3
SMILESCOC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(C(=O)O2)C2=CC=C(O)C=C2O1

Properties

Molecular FormulaC21H18O6
Molecular Weight366.37
Exact Mass366.11034
Log P (ALogP)4.62
TPSA93.04
H-Bond Donors / Acceptors2 / 6
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.41
NP-likeness1.90

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassIsoflavonoids
NP ClassCoumestan
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassIsoflavonoids
Chemical SubclassCoumestans

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (14)

  1. 10.1002/CHIN.200414234
  2. 10.1016/J.BMCL.2003.09.052
  3. 10.1016/J.BMCL.2009.12.106
  4. 10.1016/J.FITOTE.2011.12.010
  5. 10.1016/S0021-9673(01)83627-X
  6. 10.1016/S0021-9673(01)89441-3
  7. 10.1016/S0024-3205(02)01864-7
  8. 10.1016/S0367-326X(03)00164-3
  9. 10.1016/j.fct.2014.10.023
  10. 10.1021/acs.jnatprod.5b00877
  11. 10.1248/CPB.37.2239
  12. 10.1248/YAKUSHI1947.118.11_519
  13. 10.3987/COM-89-5041
  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.