Propyl gallic acid

Details

• Internal ID: 7f1f7384-e5f6-4c22-a2de-44538d938830
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Gallic acids
• IUPAC Name: 3,4,5-trihydroxy-2-propylbenzoic acid
• SMILES (Canonical): CCCC1=C(C(=C(C=C1C(=O)O)O)O)O
• SMILES (Isomeric): CCCC1=C(C(=C(C=C1C(=O)O)O)O)O
• InChI: InChI=1S/C10H12O5/c1-2-3-5-6(10(14)15)4-7(11)9(13)8(5)12/h4,11-13H,2-3H2,1H3,(H,14,15)
• InChI Key: QULIOZDJZXKLNY-UHFFFAOYSA-N
• Popularity: 41 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₅
• Molecular Weight: 212.20 g/mol
• Exact Mass: 212.06847348 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 1.70

Synonyms

• SCHEMBL22629

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.16%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.92%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.19%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.86%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.70%	99.17%
CHEMBL3194	P02766	Transthyretin	85.55%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.12%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.05%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	81.66%	94.73%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.68%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.22%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.18%	90.71%

Plants that contains it

• Zea mays

Cross-Links

• PubChem: 18688975
• LOTUS: LTS0129562
• wikiData: Q105228258