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COCONUT Compound

Isoscutellarein

CNP0187853.0 · C15H10O6 · View on COCONUT ↗

2D Structure

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Identifiers

NameIsoscutellarein
IUPAC Name5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
COCONUT IDCNP0187853.0
CAS41440-05-5
InChIKeyNXHQVROAKYDSNW-UHFFFAOYSA-N
InChIInChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H
SMILESO=C1C=C(C2=CC=C(O)C=C2)OC2=C(O)C(O)=CC(O)=C12

Properties

Molecular FormulaC15H10O6
Molecular Weight286.24
Exact Mass286.04774
Log P (ALogP)2.28
TPSA111.13
H-Bond Donors / Acceptors4 / 6
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.40
NP-likeness1.56

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassHydroxyflavonoids

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT

References (16)

  1. 10.1007/S10600-005-0068-0
  2. 10.1007/S10600-007-0186-Y
  3. 10.1007/S10600-014-1040-7
  4. 10.1007/s10600-007-0186-y
  5. 10.1016/0031-9422(73)80718-6
  6. 10.1016/0031-9422(90)85105-O
  7. 10.1016/S0031-9422(00)80075-8
  8. 10.1016/S0031-9422(01)00415-0
  9. 10.1016/S0031-9422(02)00757-4
  10. 10.1021/NP070327E
  11. 10.1055/S-2007-969310
  12. 10.1248/CPB.37.794
  13. 10.1248/CPB.39.3346
  14. 10.1248/YAKUSHI1947.104.5_529
  15. 10.1515/znc-1997-9-1003
  16. 10.3785/J.ISSN.1008-9292.2011.01.005

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.