4,5-Dimethoxy-[1,3]dioxolo[4,5-h]chromen-8-one

Details

• Internal ID: 65488c46-820e-4e15-ac00-87255b15b7c5
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 4,5-dimethoxy-[1,3]dioxolo[4,5-h]chromen-8-one
• SMILES (Canonical): COC1=C(C2=C(C3=C1C=CC(=O)O3)OCO2)OC
• SMILES (Isomeric): COC1=C(C2=C(C3=C1C=CC(=O)O3)OCO2)OC
• InChI: InChI=1S/C12H10O6/c1-14-8-6-3-4-7(13)18-9(6)11-12(10(8)15-2)17-5-16-11/h3-4H,5H2,1-2H3
• InChI Key: XMGUZQZZMQBVFF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₆
• Molecular Weight: 250.20 g/mol
• Exact Mass: 250.04773803 g/mol
• Topological Polar Surface Area (TPSA): 63.20 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	97.26%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.51%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.69%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.10%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.51%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.68%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.24%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.38%	92.62%
CHEMBL2535	P11166	Glucose transporter	80.32%	98.75%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	80.08%	85.00%

Plants that contains it

• Artemisia capillaris
• Artemisia laciniata
• Ruta pinnata

Cross-Links

• PubChem: 12135129
• LOTUS: LTS0257564
• wikiData: Q105331104