Phyto4Health

Gentisic Acid

Representations & DB's id
ChEBI: CHEBI:17189
ChEMBL: CHEMBL1461
PubChem: 3469
IUPAC: 2,5-dihydroxybenzoic acid
Standard InChI: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
Standard InChI Key: WXTMDXOMEHJXQO-UHFFFAOYSA-N
SMILES: Oc1ccc(c(c1)C(=O)O)O

Molecular propeties
AlogP: 0.8
Hydrogen bonds acceptors: 3
Hydrogen bonds donors: 3
Rotatable bonds: 1
Number of rings: 1
Molecular Weight: 154.03
Topological polar surface area: 77.8
Number of aromatic rings: 1
Fsp3: 0
Number of carbons: 7

Plant sources

Part of plant Plant name Ref.
PlantVitis vinifera
PlantQuercus robur
FructusSchisandra chinensis
PlantCalendula officinalis
PlantPlantago major
PlantThymus vulgaris
PlantFoeniculum vulgare
HerbaChelidonium majus

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
IC5075000 nMArachidonate 5-lipoxygenaseP09917
Others40 %Matrix metalloproteinase 9P14780
Others13 %Matrix metalloproteinase-1P03956
Others1 %Matrix metalloproteinase 8P22894
Others0 %Matrix metalloproteinase-2P08253
Others-3 %Matrix metalloproteinase 3P08254
Others86 %Arachidonate 5-lipoxygenaseP09917
IC50100000 nMProtein-tyrosine phosphatase 1BP18031
Ki67000 nMCarbonic anhydrase XIVQ9ULX7
Ki7300 nMCarbonic anhydrase XIIO43570
Ki6600 nMCarbonic anhydrase IXQ16790
Ki68000 nMCarbonic anhydrase VIIP43166
Ki4100 nMCarbonic anhydrase IIP00918
Ki4200 nMCarbonic anhydrase IP00915