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COCONUT Compound

ETHYL GALLATE

CNP0276010.0 · C9H10O5 · View on COCONUT ↗

2D Structure

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Identifiers

NameETHYL GALLATE
IUPAC Nameethyl 3,4,5-trihydroxybenzoate
COCONUT IDCNP0276010.0
CAS831-61-8
InChIKeyVFPFQHQNJCMNBZ-UHFFFAOYSA-N
InChIInChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
SMILESCCOC(=O)C1=CC(O)=C(O)C(O)=C1

Properties

Molecular FormulaC9H10O5
Molecular Weight198.17
Exact Mass198.05282
Log P (ALogP)0.98
TPSA86.99
H-Bond Donors / Acceptors3 / 5
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.49
NP-likeness0.50

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassShikimic acids and derivatives
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoic acids and derivatives

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Tagetes erecta as “Tagetes erecta” in COCONUT
Terminalia arjuna as “Terminalia arjuna” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Terminalia chebula as “Terminalia Chebula” in COCONUT
Emblica officinalis as “Phyllanthus emblica” in COCONUT

References (55)

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  3. 10.1002/HLCA.200490070
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  5. 10.1002/JCCS.200700228
  6. 10.1002/PTR.3439
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  30. 10.1016/s0031-9422(00)85421-7
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  32. 10.1021/jf101029a
  33. 10.1055/S-0028-1097584
  34. 10.1055/S-0028-1097643
  35. 10.1055/S-0028-1097868
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Showing 40 of 55. 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.