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COCONUT Compound

Licoisoflavone B

CNP0301543.0 · C20H16O6 · View on COCONUT ↗

2D Structure

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Identifiers

NameLicoisoflavone B
IUPAC Name5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)chromen-4-one
COCONUT IDCNP0301543.0
CAS66056-30-2
InChIKeyKIZPADOTOCPASX-UHFFFAOYSA-N
InChIInChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-9,21-23H,1-2H3
SMILESCC1(C)C=CC2=C(C=CC(C3=COC4=CC(O)=CC(O)=C4C3=O)=C2O)O1

Properties

Molecular FormulaC20H16O6
Molecular Weight352.34
Exact Mass352.09469
Log P (ALogP)3.76
TPSA100.13
H-Bond Donors / Acceptors3 / 6
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.62
NP-likeness2.40

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassIsoflavonoids
NP ClassIsoflavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassIsoflavonoids
Chemical SubclassPyranoisoflavonoids

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (17)

  1. 10.1007/BF01020159
  2. 10.1016/0031-9422(89)80140-2
  3. 10.1016/0031-9422(94)00674-I
  4. 10.1016/0031-9422(96)00307-X
  5. 10.1016/J.BMC.2017.05.009
  6. 10.1016/S0021-9673(01)83627-X
  7. 10.1016/S0031-9422(00)81531-9
  8. 10.1016/S0031-9422(00)84936-5
  9. 10.1016/j.bmc.2017.05.009
  10. 10.1016/j.phytol.2012.12.006
  11. 10.1021/NP010147J
  12. 10.1021/np010147j
  13. 10.1248/CPB.36.2220
  14. 10.1385/BTER:81:2:169
  15. 10.1515/ZNC-1983-3-407
  16. 10.1515/ZNC-1991-7-802
  17. 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.