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COCONUT Compound

3'-O-Methylcatechin

CNP0293110.1 · C16H16O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name3'-O-Methylcatechin
IUPAC Name(2~{R},3~{S})-2-(4-hydroxy-3-methoxy-phenyl)chromane-3,5,7-triol
COCONUT IDCNP0293110.1
CAS60383-97-3
InChIKeyNJHJXXLBWQXMRO-XJKSGUPXSA-N
InChIInChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1
SMILESCOC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2O)=CC=C1O

Properties

Molecular FormulaC16H16O6
Molecular Weight304.30
Exact Mass304.09469
Log P (ALogP)1.85
TPSA99.38
H-Bond Donors / Acceptors4 / 6
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.68
NP-likeness2.14

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavan-3-ols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavans

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (2)

  1. 10.1016/0031-9422(95)00144-V
  2. 10.1016/0031-9422(96)00122-7

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.