(6-Acetyl-2-methyl-2H-1-benzopyran-2-yl)methyl acetate

Details

• Internal ID: a4bb6997-0e38-4912-80e9-156f4e68ed85
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (6-acetyl-2-methylchromen-2-yl)methyl acetate
• SMILES (Canonical): CC(=O)C1=CC2=C(C=C1)OC(C=C2)(C)COC(=O)C
• SMILES (Isomeric): CC(=O)C1=CC2=C(C=C1)OC(C=C2)(C)COC(=O)C
• InChI: InChI=1S/C15H16O4/c1-10(16)12-4-5-14-13(8-12)6-7-15(3,19-14)9-18-11(2)17/h4-8H,9H2,1-3H3
• InChI Key: OCMHIQFIJSIFDX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.10

Synonyms

• (6-Acetyl-2-methyl-2H-1-benzopyran-2-yl)methyl acetate
• DTXSID90551910

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	95.76%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.27%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.57%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.03%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.90%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.10%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.48%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.12%	94.45%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.60%	87.67%

Plants that contains it

• Artemisia campestris

Cross-Links

• PubChem: 13889566
• LOTUS: LTS0266836
• wikiData: Q82431808