[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate

Details

• Internal ID: 117752ac-08bf-443f-ab11-f0ca26c4066c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: [2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-oxoethyl] acetate
• SMILES (Canonical): CC(=O)OCC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C
• SMILES (Isomeric): CC(=O)OCC(=O)C1=CC2=C(C=C1)OC(CC2=O)(C)C
• InChI: InChI=1S/C15H16O5/c1-9(16)19-8-13(18)10-4-5-14-11(6-10)12(17)7-15(2,3)20-14/h4-6H,7-8H2,1-3H3
• InChI Key: BKHBZDUSQIRDOK-UHFFFAOYSA-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): 69.70 Ų
• XlogP: 1.60

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.25%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.79%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.01%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.74%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.70%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.98%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.54%	90.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.23%	96.77%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.38%	89.34%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.04%	94.80%

Plants that contains it

• Chrysothamnus viscidiflorus

Cross-Links

• PubChem: 163005695
• LOTUS: LTS0214415
• wikiData: Q104937574