Methyl taboganate

Details

• Internal ID: baa3ab9f-9764-487a-8376-c5c3f64d86cd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: methyl 4-hydroxy-3-(3-methylbut-2-enoyl)benzoate
• SMILES (Canonical): CC(=CC(=O)C1=C(C=CC(=C1)C(=O)OC)O)C
• SMILES (Isomeric): CC(=CC(=O)C1=C(C=CC(=C1)C(=O)OC)O)C
• InChI: InChI=1S/C13H14O4/c1-8(2)6-12(15)10-7-9(13(16)17-3)4-5-11(10)14/h4-7,14H,1-3H3
• InChI Key: MYNYNZOFYYKQDQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.10

Synonyms

• CHEMBL447071

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	97.62%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.73%	91.49%
CHEMBL4208	P20618	Proteasome component C5	88.36%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.99%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.95%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.75%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.42%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.89%	96.09%
CHEMBL3194	P02766	Transthyretin	82.64%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	81.62%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.26%	91.07%

Plants that contains it

• Piper dilatatum
• Piper gaudichaudianum
• Piper pseudofuligineum

Cross-Links

• PubChem: 11701427
• LOTUS: LTS0051856
• wikiData: Q105175056