3-(5-Methoxy-2,2-dimethylchromen-8-yl)propanoic acid

Details

• Internal ID: 9e1b2b28-f55e-4f8c-9fd4-c77e8cf22082
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 3-(5-methoxy-2,2-dimethylchromen-8-yl)propanoic acid
• InChI: InChI=1S/C15H18O4/c1-15(2)9-8-11-12(18-3)6-4-10(14(11)19-15)5-7-13(16)17/h4,6,8-9H,5,7H2,1-3H3,(H,16,17)
• InChI Key: GAOYLDLXEGGPHT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.60

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
CHEMBL1255126	O15151	Protein Mdm4	97.33%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.81%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.51%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.15%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.17%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.59%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.20%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.84%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.71%	95.56%

Plants that contains it

• Hortia brasiliana

Cross-Links

• PubChem: 163085595
• LOTUS: LTS0089982
• wikiData: Q104166954