6-(2-Methylbut-3-en-2-yl)-[1,3]dioxolo[4,5-h]chromen-8-one

Details

• Internal ID: c3dee52c-542e-498b-8f2b-074a2c1db60a
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 6-(2-methylbut-3-en-2-yl)-[1,3]dioxolo[4,5-h]chromen-8-one
• InChI: InChI=1S/C15H14O4/c1-4-15(2,3)10-7-12(16)19-13-9(10)5-6-11-14(13)18-8-17-11/h4-7H,1,8H2,2-3H3
• InChI Key: URJGJBDKMBAHTK-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.20

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.77%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.20%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	92.27%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.35%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.87%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.75%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.66%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.25%	89.34%
CHEMBL1951	P21397	Monoamine oxidase A	83.78%	91.49%
CHEMBL4530	P00488	Coagulation factor XIII	82.19%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.90%	100.00%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.04%	81.29%

Plants that contains it

• Ruta chalepensis

Cross-Links

• PubChem: 13994699
• LOTUS: LTS0093947
• wikiData: Q105277800