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COCONUT Compound

Skullcapflavone I

CNP0255655.0 · C17H14O6 · View on COCONUT ↗

2D Structure

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Identifiers

NameSkullcapflavone I
IUPAC Name5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-chromen-4-one
COCONUT IDCNP0255655.0
CAS41060-16-6
InChIKeyCZRGNFVQUYWGKP-UHFFFAOYSA-N
InChIInChI=1S/C17H14O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-8,18,20H,1-2H3
SMILESCOC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3O)OC2=C1OC

Properties

Molecular FormulaC17H14O6
Molecular Weight314.29
Exact Mass314.07904
Log P (ALogP)2.89
TPSA89.13
H-Bond Donors / Acceptors2 / 6
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.77
NP-likeness1.25

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassO-methylated flavonoids

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT

References (18)

  1. 10.1006/JMCC.1999.1021
  2. 10.1007/BF00630555
  3. 10.1016/J.PHYTOCHEM.2006.12.018
  4. 10.1016/S0031-9422(02)00702-1
  5. 10.1016/S0031-9422(96)00443-8
  6. 10.1016/S0031-9422(99)00306-4
  7. 10.1021/NP020331K
  8. 10.1055/S-2001-15810
  9. 10.1055/S-2006-957758
  10. 10.1080/10286020701273627
  11. 10.1186/1742-6405-2-12
  12. 10.1248/CPB.39.1047
  13. 10.1248/CPB.40.531
  14. 10.1248/CPB.49.1555
  15. 10.1248/CPB.51.191
  16. 10.1248/CPB.59.1535
  17. 10.1248/YAKUSHI1947.107.10_827
  18. 10.1515/ZNC-1987-9-1010

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.