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COCONUT Compound

Hispaglabridin A

CNP0269288.1 · C25H28O4 · View on COCONUT ↗

2D Structure

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Identifiers

NameHispaglabridin A
IUPAC Name4-[(3~{R})-8,8-dimethyl-3,4-dihydro-2~{H}-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
COCONUT IDCNP0269288.1
CAS68978-03-0
InChIKeyHZHXMXSXYQCAIG-KRWDZBQOSA-N
InChIInChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1
SMILESCC(C)=CCC1=C(O)C=CC([C@@H]2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2)=C1O

Properties

Molecular FormulaC25H28O4
Molecular Weight392.50
Exact Mass392.19876
Log P (ALogP)5.51
TPSA58.92
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.68
NP-likeness2.75

Classification

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

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra; Glycyrrhiza glabra var. typica” in COCONUT

References (12)

  1. 10.1016/J.BMC.2009.11.027
  2. 10.1016/S0031-9422(96)00391-3
  3. 10.1016/S0891-5849(97)00089-0
  4. 10.1016/S0960-0760(01)00093-0
  5. 10.1021/ACS.JNATPROD.6B00783
  6. 10.1021/NP50008A004
  7. 10.1021/acs.jnatprod.6b00783
  8. 10.1021/np50008a004
  9. 10.1211/0022357001773724
  10. 10.1248/CPB.42.1056
  11. 10.3987/COM-95-7296
  12. 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.