Feruloylcholine

Details

• Internal ID: 91137f47-879a-4e72-98c9-4b2511485627
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: 2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium
• SMILES (Canonical): C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C=C1)O)OC
• SMILES (Isomeric): C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
• InChI: InChI=1S/C15H21NO4/c1-16(2,3)9-10-20-15(18)8-6-12-5-7-13(17)14(11-12)19-4/h5-8,11H,9-10H2,1-4H3/p+1
• InChI Key: XHSNXOZZHHJDDX-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂NO₄+
• Molecular Weight: 280.34 g/mol
• Exact Mass: 280.15488318 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.90

Synonyms

• SCHEMBL23723898
• CHEBI:168277
• 2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium

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	96.65%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.57%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.28%	96.00%
CHEMBL3194	P02766	Transthyretin	94.36%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.18%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.92%	89.62%
CHEMBL4208	P20618	Proteasome component C5	86.75%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.78%	94.45%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.17%	80.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.01%	89.00%
CHEMBL2535	P11166	Glucose transporter	80.21%	98.75%

Plants that contains it

• Alliaria petiolata
• Arabidopsis thaliana

Cross-Links

• PubChem: 131751314
• LOTUS: LTS0061905
• wikiData: Q104386560