2,4-Dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxo-ethyl]-benzoic acid

Details

• Internal ID: 327d19fb-9758-406c-9f17-67786d7d6853
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid
• SMILES (Canonical): C1=CC(=CC=C1C(=O)CC2=C(C(=CC(=C2)O)O)C(=O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(=O)CC2=C(C(=CC(=C2)O)O)C(=O)O)O
• InChI: InChI=1S/C15H12O6/c16-10-3-1-8(2-4-10)12(18)6-9-5-11(17)7-13(19)14(9)15(20)21/h1-5,7,16-17,19H,6H2,(H,20,21)
• InChI Key: LNNHADLJQPXYGH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.20

Synonyms

There are no found synonyms.

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
CHEMBL3194	P02766	Transthyretin	94.24%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.38%	91.11%
CHEMBL4208	P20618	Proteasome component C5	90.32%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.66%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	87.29%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.06%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.12%	93.99%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.24%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.16%	95.56%

Plants that contains it

• Tragopogon porrifolius subsp. porrifolius

Cross-Links

• PubChem: 11580115
• LOTUS: LTS0123693
• wikiData: Q105154403