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COCONUT Compound

Semilicoisoflavone B

CNP0250916.0 · C20H16O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameSemilicoisoflavone B
IUPAC Name5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-chromen-6-yl)chromen-4-one
COCONUT IDCNP0250916.0
CAS129280-33-7
InChIKeyLWZACZCRAUQSLH-UHFFFAOYSA-N
InChIInChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3
SMILESCC1(C)C=CC2=CC(C3=COC4=CC(O)=CC(O)=C4C3=O)=CC(O)=C2O1

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-likeness2.26

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 (9)

  1. 10.1016/J.BMC.2017.05.009
  2. 10.1021/NP2004775
  3. 10.1248/BPB.33.917
  4. 10.1248/CPB.45.1485
  5. 10.1248/CPB.48.1286
  6. 10.3987/COM-89-5260
  7. 10.3987/COM-89-5281
  8. 10.3987/COM-91-5951
  9. 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.