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COCONUT Compound

5-hydroxy-7,8-dimethoxyflavanone

CNP0132409.1 · C17H16O5 · View on COCONUT ↗

2D Structure

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Identifiers

Name5-hydroxy-7,8-dimethoxyflavanone
IUPAC Name(2~{S})-5-hydroxy-7,8-dimethoxy-2-phenyl-chroman-4-one
COCONUT IDCNP0132409.1
CAS113981-49-0
InChIKeyVPGMCCIECGDASG-ZDUSSCGKSA-N
InChIInChI=1S/C17H16O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-7,9,13,19H,8H2,1-2H3/t13-/m0/s1
SMILESCOC1=CC(O)=C2C(=O)C[C@@H](C3=CC=CC=C3)OC2=C1OC

Properties

Molecular FormulaC17H16O5
Molecular Weight300.31
Exact Mass300.09977
Log P (ALogP)3.12
TPSA64.99
H-Bond Donors / Acceptors1 / 5
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.94
NP-likeness1.58

Classification

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

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis Paniculata” in COCONUT

References (13)

  1. 10.1002/CHIN.200332170
  2. 10.1007/BF02759632
  3. 10.1007/S11418-009-0358-0
  4. 10.1016/0031-9422(96)00084-2
  5. 10.1016/J.PHYTOCHEM.2004.05.008
  6. 10.1016/S0031-9422(00)80122-3
  7. 10.1016/S0031-9422(02)00374-6
  8. 10.1016/S0031-9422(02)00702-1
  9. 10.1021/JF903629J
  10. 10.1021/NP020331K
  11. 10.1021/NP900341F
  12. 10.1515/ZNC-2001-11-1210
  13. 10.1515/ZNC-2002-7-805

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.