1-(5-Methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl)ethanol

Details

• Internal ID: 3996a92b-2c3d-4abb-a000-0b9cea970715
• Taxonomy: Organoheterocyclic compounds > Coumarans
• IUPAC Name: 1-(5-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl)ethanol
• SMILES (Canonical): CC(C1=C(C=CC2=C1CC(O2)C(=C)C)OC)O
• SMILES (Isomeric): CC(C1=C(C=CC2=C1CC(O2)C(=C)C)OC)O
• InChI: InChI=1S/C14H18O3/c1-8(2)13-7-10-11(17-13)5-6-12(16-4)14(10)9(3)15/h5-6,9,13,15H,1,7H2,2-4H3
• InChI Key: BBNYZQOGGJAJOL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.67%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.72%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.71%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.77%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.26%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.78%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.53%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.59%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.73%	86.33%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.19%	92.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.12%	94.80%

Plants that contains it

• Stevia breviaristata
• Stevia mercedensis
• Stevia salicifolia

Cross-Links

• PubChem: 101677434
• LOTUS: LTS0185690
• wikiData: Q104922895