(3,4-Dihydroxybenzoyl) 3,4-dihydroxybenzoate

Details

• Internal ID: 60703154-affb-4ad5-ad18-5a9c848ce0a5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3,4-dihydroxybenzoyl) 3,4-dihydroxybenzoate
• SMILES (Canonical): C1=CC(=C(C=C1C(=O)OC(=O)C2=CC(=C(C=C2)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C(=O)OC(=O)C2=CC(=C(C=C2)O)O)O)O
• InChI: InChI=1S/C14H10O7/c15-9-3-1-7(5-11(9)17)13(19)21-14(20)8-2-4-10(16)12(18)6-8/h1-6,15-18H
• InChI Key: INZJGLGPSGHIGY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₇
• Molecular Weight: 290.22 g/mol
• Exact Mass: 290.04265265 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.80

Synonyms

• SCHEMBL15611098

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.53%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.83%	91.49%
CHEMBL3194	P02766	Transthyretin	93.25%	90.71%
CHEMBL4208	P20618	Proteasome component C5	88.81%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.28%	99.17%
CHEMBL2535	P11166	Glucose transporter	81.19%	98.75%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.13%	80.78%

Plants that contains it

• Mangifera indica

Cross-Links

• PubChem: 25064624
• LOTUS: LTS0255530
• wikiData: Q105116538