2-(1,3-Benzodioxol-5-yl)-3-methoxyprop-2-enoic acid

Details

• Internal ID: d7c20927-ca0c-4f82-8323-1faee75fcbca
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-3-methoxyprop-2-enoic acid
• SMILES (Canonical): COC=C(C1=CC2=C(C=C1)OCO2)C(=O)O
• SMILES (Isomeric): COC=C(C1=CC2=C(C=C1)OCO2)C(=O)O
• InChI: InChI=1S/C11H10O5/c1-14-5-8(11(12)13)7-2-3-9-10(4-7)16-6-15-9/h2-5H,6H2,1H3,(H,12,13)
• InChI Key: KWAMHBNRIUSCDP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₅
• Molecular Weight: 222.19 g/mol
• Exact Mass: 222.05282342 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.50

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.69%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.66%	91.11%
CHEMBL4208	P20618	Proteasome component C5	93.98%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.45%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.10%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.29%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.16%	90.24%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.26%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.67%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.67%	85.30%

Plants that contains it

• Amentotaxus formosana

Cross-Links

• PubChem: 91238412
• LOTUS: LTS0073534
• wikiData: Q105146831