Avenanthramide K

Details

• Internal ID: 82ce2f52-406a-4f61-be3a-c5b9c1f3e6dc
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acids > Avenanthramides
• IUPAC Name: 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-4-hydroxybenzoic acid
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)NC2=C(C=CC(=C2)O)C(=O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C/C(=O)NC2=C(C=CC(=C2)O)C(=O)O)O)O
• InChI: InChI=1S/C16H13NO6/c18-10-3-4-11(16(22)23)12(8-10)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+
• InChI Key: OSILFOKGSJBVLY-QHHAFSJGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₃NO₆
• Molecular Weight: 315.28 g/mol
• Exact Mass: 315.07428713 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.10

Synonyms

• SCHEMBL9973849
• DTXSID501341832

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	98.18%	91.11%
CHEMBL3194	P02766	Transthyretin	96.48%	90.71%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.39%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.53%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.53%	97.36%
CHEMBL2568	P06737	Liver glycogen phosphorylase	87.04%	96.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.91%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.53%	95.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.77%	94.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.19%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.72%	99.17%
CHEMBL4208	P20618	Proteasome component C5	83.70%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.98%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.12%	90.71%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.45%	87.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.98%	94.62%
CHEMBL2581	P07339	Cathepsin D	80.34%	98.95%

Plants that contains it

• Avena sativa

Cross-Links

• PubChem: 10018570
• LOTUS: LTS0086422
• wikiData: Q105198938