3-(5-Hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid

Details

• Internal ID: da53aa95-44d8-420a-95e6-09fe4c88afa8
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid
• SMILES (Canonical): CC1=C(C=C(C(=O)O1)O)C=C(C)C(=O)O
• SMILES (Isomeric): CC1=C(C=C(C(=O)O1)O)C=C(C)C(=O)O
• InChI: InChI=1S/C10H10O5/c1-5(9(12)13)3-7-4-8(11)10(14)15-6(7)2/h3-4,11H,1-2H3,(H,12,13)
• InChI Key: QKBSCLLKTULFMG-UHFFFAOYSA-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): 83.80 Ų
• XlogP: 0.90

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	98.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.30%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.25%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	87.76%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.40%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.59%	85.30%
CHEMBL2581	P07339	Cathepsin D	85.88%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.46%	94.45%
CHEMBL3194	P02766	Transthyretin	83.34%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.72%	99.23%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.12%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85119260
• LOTUS: LTS0099077
• wikiData: Q104195907