5-[(4-Hydroxybenzyl)oxy]methyl-2-furaldehyde

Details

• Internal ID: eca24d8d-0d18-4209-871f-df3ef9de9c25
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 5-[(4-hydroxyphenyl)methoxymethyl]furan-2-carbaldehyde
• SMILES (Canonical): C1=CC(=CC=C1COCC2=CC=C(O2)C=O)O
• SMILES (Isomeric): C1=CC(=CC=C1COCC2=CC=C(O2)C=O)O
• InChI: InChI=1S/C13H12O4/c14-7-12-5-6-13(17-12)9-16-8-10-1-3-11(15)4-2-10/h1-7,15H,8-9H2
• InChI Key: TUUVLTOEZCKTEF-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₄
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.07355886 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 1.60

Synonyms

• 5-[(4-hydroxybenzyl)oxy]methyl-2-furaldehyde

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	92.81%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.02%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.98%	94.45%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.66%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.58%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.13%	98.95%
CHEMBL3194	P02766	Transthyretin	86.42%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.70%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	84.80%	94.73%
CHEMBL3891	P07384	Calpain 1	83.64%	93.04%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.88%	89.67%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.48%	85.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.05%	98.11%

Plants that contains it

• Gastrodia elata

Cross-Links

• PubChem: 53483405
• LOTUS: LTS0091314
• wikiData: Q105265058