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COCONUT Compound

(-)-Epigallocatechin gallate

CNP0258703.1 · C22H18O11 · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-Epigallocatechin gallate
IUPAC Name[(2~{R},3~{R})-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
COCONUT IDCNP0258703.1
CAS989-51-5
InChIKeyWMBWREPUVVBILR-WIYYLYMNSA-N
InChIInChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
SMILESO=C(O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

Properties

Molecular FormulaC22H18O11
Molecular Weight458.38
Exact Mass458.08491
Log P (ALogP)2.23
TPSA197.37
H-Bond Donors / Acceptors8 / 11
Rotatable Bonds3
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.21
NP-likeness1.65

Classification

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

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla; Matricaria recutita” in COCONUT
Mentha piperita as “Mentha piperita piperita” in COCONUT
Daucus carota as “Daucus Carota” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Emblica officinalis as “Phyllanthus Emblica” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (162)

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Showing 40 of 162. See all references on COCONUT.

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.