7-Acetoxycoumarin

Details

• Internal ID: 2d362df4-4a0e-44c7-8386-74b7a5e7c735
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: (2-oxochromen-7-yl) acetate
• SMILES (Canonical): CC(=O)OC1=CC2=C(C=C1)C=CC(=O)O2
• SMILES (Isomeric): CC(=O)OC1=CC2=C(C=C1)C=CC(=O)O2
• InChI: InChI=1S/C11H8O4/c1-7(12)14-9-4-2-8-3-5-11(13)15-10(8)6-9/h2-6H,1H3
• InChI Key: MGZOXZPZHVOXQB-UHFFFAOYSA-N
• Popularity: 33 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈O₄
• Molecular Weight: 204.18 g/mol
• Exact Mass: 204.04225873 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.70

Synonyms

• 10387-49-2
• (2-oxochromen-7-yl) acetate
• 2H-1-Benzopyran-2-one, 7-(acetyloxy)-
• 2-oxo-2H-chromen-7-yl acetate
• 7-(Acetyloxy)-2H-1-benzopyran-2-one
• Coumarin, 7-hydroxy-, acetate
• 2H-1-Benzopyran-2-one,7-(acetyloxy)-
• MLS001049006
• SMR000387017
• 7-O-Acetylcoumarin
• CHEMBL487711
• cid_928228
• S8L7MG576C
• SCHEMBL1827872
• BDBM51734
• DTXSID00146114
• AKOS000277617
• (2-oxidanylidenechromen-7-yl) ethanoate
• acetic acid (2-ketochromen-7-yl) ester
• NCGC00246196-01
• FT-0621337
• acetic acid (2-oxo-1-benzopyran-7-yl) ester
• A-0270
• SR-01000395947
• SR-01000395947-1
• Q63409666

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3594	Q16790	Carbonic anhydrase IX	40.2 nM	Ki	via Super-PRED
CHEMBL3242	O43570	Carbonic anhydrase XII	573.2 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.55%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.89%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.58%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.70%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.12%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.74%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.54%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.46%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.36%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	82.56%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.65%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.09%	90.71%

Plants that contains it

• Daphne gnidium

Cross-Links

• PubChem: 928228
• LOTUS: LTS0072587
• wikiData: Q63409666