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COCONUT Compound

(-)-Catechin gallate

CNP0278204.2 · C22H18O10 · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-Catechin gallate
IUPAC Name[(2~{S},3~{R})-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
COCONUT IDCNP0278204.2
CAS130405-40-2
InChIKeyLSHVYAFMTMFKBA-CTNGQTDRSA-N
InChIInChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
SMILESO=C(O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

Properties

Molecular FormulaC22H18O10
Molecular Weight442.38
Exact Mass442.09000
Log P (ALogP)2.53
TPSA177.14
H-Bond Donors / Acceptors7 / 10
Rotatable Bonds3
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.24
NP-likeness1.84

Classification

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

Reported in GR-MAPs Plants

Salvia officinalis as “Salvia officinalis” in COCONUT

References (7)

  1. 10.1002/PTR.1513
  2. 10.1002/ptr.1513/
  3. 10.1007/S00216-013-6819-Z
  4. 10.1007/S10529-015-1825-1
  5. 10.1016/J.LWT.2009.03.017
  6. 10.1016/j.bmcl.2003.09.018
  7. 10.1021/JF061155E

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.