Phyto4Health

Protocatechuic Acid

Representations & DB's id

ChEBI: CHEBI:36062
ChEMBL: CHEMBL37537
PubChem: 72
IUPAC: 3,4-dihydroxybenzoic acid
Standard InChI: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
Standard InChI Key: YQUVCSBJEUQKSH-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(c(c1)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.
FructusPunica granatum
PlantOriganum vulgare
PlantPanax ginseng
HerbaHypericum perforatum
PlantLavandula vera
FructusSchisandra chinensis
PlantLobelia inflata
PericarpiumCitrus unshiu
PlantCalendula officinalis
PlantTaraxacum officinale
SemenJuglans regia
PlantOryza sativa
PlantOryza sativa
PlantCotinus coggygria
PlantPrunus cerasifera
PlantGlycyrrhiza uralensis
PlantThymus vulgaris
PlantUngernia victoris
PlantHumulus lupulus
PlantCrocus sativus
PlantEphedra equisetina
PlantGratiola officinalis

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Others19.5 %Selectin EP16581
Others1.3 %Leukocyte adhesion molecule-1P14151
Others-16.1 %P-selectinP16109
IC5042.7 ug/mlAldose reductaseP15121
Potency35481.3 nMLysine-specific demethylase 4D-likeB2RXH2
Potency2818.4 nMMicrotubule-associated protein tauP10636
Potency39810.7 nMLethal(3)malignant brain tumor-like protein 1Q9Y468
Potency5011.9 nMLysosomal alpha-glucosidaseP10253
IC5059642 nMCathepsin LP07711
Potency25118.9 nMDNA polymerase betaP06746
Others-8 %Matrix metalloproteinase-2P08253
Others14 %Matrix metalloproteinase-1P03956
Others0 %Matrix metalloproteinase 3P08254
Others13 %Matrix metalloproteinase 8P22894
Others86 %Arachidonate 5-lipoxygenaseP09917
Others-1 %Matrix metalloproteinase 9P14780
Ki1080 nMCarbonic anhydrase IP00915
Ki470 nMCarbonic anhydrase IIP00918
Ki4450 nMCarbonic anhydrase IXQ16790
Ki4090 nMCarbonic anhydrase XIIO43570
Ki4720 nMCarbonic anhydrase VIP23280
Others55.14 %Estrogen receptor alphaP03372
Others14.91 %Estrogen receptor alphaP03372
Ki2450 nMCarbonic anhydrase IVP22748
Ki4720 nMCarbonic anhydrase VIP23280
Potency3981.1 nMGlutaminase kidney isoform, mitochondrialO94925
Potency730.8 nMGemininO75496
Ki690 nMCarbonic anhydrase XIVQ9ULX7
Ki7870 nMCarbonic anhydrase VIIP43166
Others83.5 %Cytochrome P450 19A1P11511
Others80 %Proteasome Macropain subunit MB1P28074