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COCONUT Compound

isolonchocarpin

CNP0197581.1 · C20H18O3 · View on COCONUT ↗

2D Structure

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Identifiers

Nameisolonchocarpin
IUPAC Name(2~{S})-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-f]chromen-4-one
COCONUT IDCNP0197581.1
CAS34198-88-4
InChIKeyGJRSGESHUAFWMY-SFHVURJKSA-N
InChIInChI=1S/C20H18O3/c1-20(2)11-10-15-17(23-20)9-8-14-16(21)12-18(22-19(14)15)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1
SMILESCC1(C)C=CC2=C(C=CC3=C2O[C@H](C2=CC=CC=C2)CC3=O)O1

Properties

Molecular FormulaC20H18O3
Molecular Weight306.36
Exact Mass306.12559
Log P (ALogP)4.58
TPSA35.53
H-Bond Donors / Acceptors0 / 3
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.77
NP-likeness2.12

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 (6)

  1. 10.1016/0031-9422(80)83083-4
  2. 10.1039/P19810002491
  3. 10.1055/A-0626-7356
  4. 10.1055/a-0626-7356
  5. 10.1248/CPB.58.1549
  6. 10.1248/cpb.58.1549

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.