[(2R,3S)-6-acetyl-5-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] acetate

Details

• Internal ID: 53234382-916a-4c92-a54b-c9b8847ce81c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: [(2R,3S)-6-acetyl-5-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] acetate
• SMILES (Canonical): CC(=C)C1C(C2=CC(=C(C=C2O1)C(=O)C)O)OC(=O)C
• SMILES (Isomeric): CC(=C)[C@@H]1[C@H](C2=CC(=C(C=C2O1)C(=O)C)O)OC(=O)C
• InChI: InChI=1S/C15H16O5/c1-7(2)14-15(19-9(4)17)11-5-12(18)10(8(3)16)6-13(11)20-14/h5-6,14-15,18H,1H2,2-4H3/t14-,15+/m1/s1
• InChI Key: SGPSGBFHWJXVRR-CABCVRRESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.60

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	98.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.69%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.75%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	87.82%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.78%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.54%	94.80%
CHEMBL2581	P07339	Cathepsin D	86.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.43%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.26%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.88%	86.33%

Plants that contains it

• Baccharis calvescens

Cross-Links

• PubChem: 163018089
• LOTUS: LTS0204824
• wikiData: Q105252490