2-Benzyl-4,6-dihydroxybenzoic acid

Details

• Internal ID: 34e1325d-8d01-4909-8fc9-e90039ba5868
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 2-benzyl-4,6-dihydroxybenzoic acid
• SMILES (Canonical): C1=CC=C(C=C1)CC2=C(C(=CC(=C2)O)O)C(=O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CC2=C(C(=CC(=C2)O)O)C(=O)O
• InChI: InChI=1S/C14H12O4/c15-11-7-10(6-9-4-2-1-3-5-9)13(14(17)18)12(16)8-11/h1-5,7-8,15-16H,6H2,(H,17,18)
• InChI Key: JJZORPAULBCJKE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₄
• Molecular Weight: 244.24 g/mol
• Exact Mass: 244.07355886 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.15%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.03%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.23%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.84%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.76%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.77%	99.15%
CHEMBL3194	P02766	Transthyretin	83.71%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.47%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	82.30%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.02%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	80.62%	90.20%

Plants that contains it

• Senna obtusifolia

Cross-Links

• PubChem: 162881997
• LOTUS: LTS0239269
• wikiData: Q105130074