2-(2-Hydroxypropan-2-yl)-2,3-dihydrobenzofuran-5-carbaldehyde

Details

• Internal ID: 73e01323-5861-4c5e-b5ea-1ba1fff27a9b
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C=CC(=C2)C=O)O
• SMILES (Isomeric): CC(C)(C1CC2=C(O1)C=CC(=C2)C=O)O
• InChI: InChI=1S/C12H14O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-5,7,11,14H,6H2,1-2H3
• InChI Key: BJIMPBHILOPLBT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40

Synonyms

• 2-(2-hydroxypropan-2-yl)-2,3-dihydrobenzofuran-5-carbaldehyde
• InChI=1/C12H14O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-5,7,11,14H,6H2,1-2H

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.28%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.52%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	91.24%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.97%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.28%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.79%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.22%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.68%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.19%	95.89%

Plants that contains it

• Zanthoxylum wutaiense

Cross-Links

• PubChem: 14165209
• LOTUS: LTS0072206
• wikiData: Q103816792