4-Hydroxy-9-methoxy-[1,3]dioxolo[4,5-g]chromen-6-one

Details

• Internal ID: e745674e-e83b-40cd-96e5-7e944ebd8049
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 4-hydroxy-9-methoxy-[1,3]dioxolo[4,5-g]chromen-6-one
• SMILES (Canonical): COC1=C2C(=C(C3=C1C=CC(=O)O3)O)OCO2
• SMILES (Isomeric): COC1=C2C(=C(C3=C1C=CC(=O)O3)O)OCO2
• InChI: InChI=1S/C11H8O6/c1-14-9-5-2-3-6(12)17-8(5)7(13)10-11(9)16-4-15-10/h2-3,13H,4H2,1H3
• InChI Key: LLZDWECOZLDTQR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈O₆
• Molecular Weight: 236.18 g/mol
• Exact Mass: 236.03208797 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 1.30

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	99.20%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.35%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.57%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.40%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.17%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.69%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.45%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.57%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.36%	93.99%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 10105508
• LOTUS: LTS0037308
• wikiData: Q105153796