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COCONUT Compound

4'-METHYLCHRYSOERIOL

CNP0184323.0 · C17H14O6 · View on COCONUT ↗

2D Structure

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Identifiers

Name4'-METHYLCHRYSOERIOL
IUPAC Name2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-chromen-4-one
COCONUT IDCNP0184323.0
CAS4712-12-3
InChIKeyAOLOMULCAJQEIG-UHFFFAOYSA-N
InChIInChI=1S/C17H14O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-8,18-19H,1-2H3
SMILESCOC1=CC=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=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-likeness1.11

Classification

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

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (14)

  1. 10.1016/0031-9422(80)83211-0
  2. 10.1016/0031-9422(81)80046-5
  3. 10.1016/0031-9422(82)80045-9
  4. 10.1016/S0031-9422(03)00143-2
  5. 10.1016/S0031-9422(98)00524-X
  6. 10.1016/S0031-9422(99)00110-7
  7. 10.1016/s0031-9422(03)00143-2
  8. 10.1021/NP50048A050
  9. 10.1021/acs.jnatprod.8b00161
  10. 10.1021/np030020p
  11. 10.1515/ZNB-2005-0316
  12. 10.1515/ZNC-1992-11-1203
  13. 10.3987/COM-08-S(F)79
  14. 10.9734/acsj/2015/17522

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.