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COCONUT Compound

Isothymusin

CNP0316015.0 · C17H14O7 · View on COCONUT ↗

2D Structure

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Identifiers

NameIsothymusin
IUPAC Name5,8-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-chromen-4-one
COCONUT IDCNP0316015.0
CAS98755-25-0
InChIKeyIODGQWWTJYDCLN-UHFFFAOYSA-N
InChIInChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3
SMILESCOC1=C(OC)C(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1O

Properties

Molecular FormulaC17H14O7
Molecular Weight330.29
Exact Mass330.07395
Log P (ALogP)2.59
TPSA109.36
H-Bond Donors / Acceptors3 / 7
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.63
NP-likeness1.36

Classification

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

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum; Ocimum tenuiflorum L.” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum; Ocimum tenuiflorum L.” in COCONUT

References (11)

  1. 10.1002/1099-1565(200007/08)11:4<257::AID-PCA521>3.0.CO;2-A
  2. 10.1007/BF02980026
  3. 10.1016/0031-9422(86)80028-0
  4. 10.1016/S0031-9422(00)00439-8
  5. 10.1016/S0031-9422(97)00418-4
  6. 10.1016/S0031-9422(97)00626-2
  7. 10.1016/S0305-1978(00)00062-4
  8. 10.1016/S0944-7113(00)80015-X
  9. 10.1021/JF980936F
  10. 10.1021/NP050132B
  11. 10.1021/NP050132B.S001

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.