Quadriseptin A

Details

• Internal ID: 13afef94-ad11-4b8b-8134-80e0c330da28
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: ethyl 2-(7-hydroxy-2-oxochromen-5-yl)acetate
• SMILES (Canonical): CCOC(=O)CC1=C2C=CC(=O)OC2=CC(=C1)O
• SMILES (Isomeric): CCOC(=O)CC1=C2C=CC(=O)OC2=CC(=C1)O
• InChI: InChI=1S/C13H12O5/c1-2-17-13(16)6-8-5-9(14)7-11-10(8)3-4-12(15)18-11/h3-5,7,14H,2,6H2,1H3
• InChI Key: JKWXVCHYDSLZLH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₅
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.98%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.48%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.86%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.85%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.96%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.02%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.10%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.36%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.69%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.59%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.28%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24762582
• LOTUS: LTS0085995
• wikiData: Q75067623