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COCONUT Compound

Pongachin

CNP0161443.2 · C21H20O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NamePongachin
IUPAC Name(2~{S})-5-methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
COCONUT IDCNP0161443.2
CAS69640-78-4
InChIKeyITOTUSMHIQFNHJ-INIZCTEOSA-N
InChIInChI=1S/C21H20O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3/t16-/m0/s1
SMILESCOC1=CC2=C(C=CC(C)(C)O2)C2=C1C(=O)C[C@@H](C1=CC=CC=C1)O2

Properties

Molecular FormulaC21H20O4
Molecular Weight336.39
Exact Mass336.13616
Log P (ALogP)4.59
TPSA44.76
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.80
NP-likeness2.29

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavanones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassPyranoflavonoids

Reported in GR-MAPs Plants

Tephrosia purpurea as “Tephrosia purpurea” in COCONUT

References (16)

  1. 10.1016/0031-9422(80)87050-6
  2. 10.1016/0031-9422(81)80074-X
  3. 10.1016/0031-9422(88)80699-X
  4. 10.1016/J.PHYTOCHEM.2006.05.016
  5. 10.1016/S0031-9422(00)00371-X
  6. 10.1016/S0031-9422(00)80768-2
  7. 10.1016/S0031-9422(00)98562-5
  8. 10.1016/S0305-1978(00)00099-5
  9. 10.1016/j.phytol.2014.09.002
  10. 10.1021/NP50042A032
  11. 10.1021/NP50055A035
  12. 10.1055/A-0626-7356
  13. 10.1055/a-0626-7356
  14. 10.1248/CPB.58.1549
  15. 10.1248/cpb.58.1549
  16. 10.3109/13880209509065367

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.