(E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enoic acid

Details

• Internal ID: 3f80225d-708a-458d-9723-d3ae39de6210
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enoic acid
• SMILES (Canonical): CC1=C(OC(=O)C=C1OC)C=CC(=O)O
• SMILES (Isomeric): CC1=C(OC(=O)C=C1OC)/C=C/C(=O)O
• InChI: InChI=1S/C10H10O5/c1-6-7(3-4-9(11)12)15-10(13)5-8(6)14-2/h3-5H,1-2H3,(H,11,12)/b4-3+
• InChI Key: RKIATQDHYLUPSL-ONEGZZNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₅
• Molecular Weight: 210.18 g/mol
• Exact Mass: 210.05282342 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.30

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.64%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.35%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.95%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.57%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.37%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.01%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.05%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.59%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.54%	99.23%
CHEMBL3194	P02766	Transthyretin	80.20%	90.71%
CHEMBL4208	P20618	Proteasome component C5	80.19%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.14%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11042017
• LOTUS: LTS0091366
• wikiData: Q105238440