Peniisocoumarin E

Details

• Internal ID: 7f3b8548-a890-4910-b10e-e13996b6c4f3
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 3-[(2R)-2-chloro-3-hydroxypropyl]-8-hydroxy-6-methoxyisochromen-1-one
• InChI: InChI=1S/C13H13ClO5/c1-18-9-2-7-3-10(4-8(14)6-15)19-13(17)12(7)11(16)5-9/h2-3,5,8,15-16H,4,6H2,1H3/t8-/m1/s1
• InChI Key: COKWDGVEHMRWDE-MRVPVSSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₃ClO₅
• Molecular Weight: 284.69 g/mol
• Exact Mass: 284.0451512 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.30

Synonyms

• CHEMBL4175338

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	98.36%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.05%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.46%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.31%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.05%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.37%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.31%	86.92%
CHEMBL2581	P07339	Cathepsin D	88.16%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.56%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.83%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.51%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.31%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590015
• LOTUS: LTS0083658
• wikiData: Q104967127