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COCONUT Compound

Dillenetin

CNP0229011.0 · C17H14O7 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameDillenetin
IUPAC Name2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-chromen-4-one
COCONUT IDCNP0229011.0
CAS3306-29-4
InChIKeyMHALJYZRPGYQSI-UHFFFAOYSA-N
InChIInChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3
SMILESCOC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1OC

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-likeness0.68
NP-likeness1.31

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavones

Reported in GR-MAPs Plants

Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (11)

  1. 10.1002/pca.2524
  2. 10.1016/0031-9422(89)80041-X
  3. 10.1016/0305-1978(87)90102-5
  4. 10.1016/J.BIOPHA.2022.113754
  5. 10.1021/JF60169A045
  6. 10.1021/NP060038A
  7. 10.1021/NP060038A.S001
  8. 10.1021/NP3003673
  9. 10.1039/P19750000612
  10. 10.1055/S-2002-33804
  11. 10.2298/HEMIND0704272R

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.