Benzyl 6-hydroxy-2,3-dimethoxybenzoate

Details

• Internal ID: 6f20fd49-4e37-4485-944e-4e2fef18ac43
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives
• IUPAC Name: benzyl 6-hydroxy-2,3-dimethoxybenzoate
• SMILES (Canonical): COC1=C(C(=C(C=C1)O)C(=O)OCC2=CC=CC=C2)OC
• SMILES (Isomeric): COC1=C(C(=C(C=C1)O)C(=O)OCC2=CC=CC=C2)OC
• InChI: InChI=1S/C16H16O5/c1-19-13-9-8-12(17)14(15(13)20-2)16(18)21-10-11-6-4-3-5-7-11/h3-9,17H,10H2,1-2H3
• InChI Key: HKRGBDMRFLWKMB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₅
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 3.40

Synonyms

• 63147-21-7
• DTXSID10565271

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.44%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.59%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.25%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	87.96%	90.20%
CHEMBL2535	P11166	Glucose transporter	85.69%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.39%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.24%	99.15%

Plants that contains it

• Brickellia veronicifolia

Cross-Links

• PubChem: 14910568
• LOTUS: LTS0246403
• wikiData: Q82450278