Avenanthramide D

Details

• Internal ID: 5e5f723d-cf0d-46fd-9dfe-c5a6b15a67cf
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acids > Avenanthramides
• IUPAC Name: 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
• SMILES (Canonical): C1=CC=C(C(=C1)C(=O)O)NC(=O)C=CC2=CC=C(C=C2)O
• SMILES (Isomeric): C1=CC=C(C(=C1)C(=O)O)NC(=O)/C=C/C2=CC=C(C=C2)O
• InChI: InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b10-7+
• InChI Key: INBHLTYBRKASIZ-JXMROGBWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₃NO₄
• Molecular Weight: 283.28 g/mol
• Exact Mass: 283.08445790 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 3.60

Synonyms

• Avenanthramide 1p
• Dianthramide P
• 115610-36-1
• N-p-Coumarylanthranilic acid
• 24HT67X53Y
• N-(E)-p-Coumaroylanthranilic acid
• 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic Acid
• Benzoic acid, 2-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)amino)-, (E)-
• UNII-24HT67X53Y
• 53901-55-6
• CHEMBL4516367
• 2-(((2E)-3-(4-Hydroxyphenyl)-1-oxo-2-propen-1-yl)amino)benzoic acid
• Benzoic acid, 2-(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)amino)-
• p-coumaroylanthranilic acid
• SCHEMBL2778920
• CHEBI:174705
• DTXSID401316674
• Benzoic acid, 2-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)amino)-
• BDBM50512063
• MFCD13554294
• AKOS009370769
• N-[4-Hydroxy-(E)-cinnamoyl]-anthranilic acid
• 2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.07%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.80%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.42%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.11%	94.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.39%	93.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.06%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.27%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.90%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.68%	96.00%
CHEMBL3194	P02766	Transthyretin	83.59%	90.71%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	82.52%	92.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.75%	87.67%
CHEMBL2535	P11166	Glucose transporter	81.38%	98.75%
CHEMBL2581	P07339	Cathepsin D	80.08%	98.95%

Plants that contains it

• Avena sativa
• Dianthus caryophyllus
• Pulsatilla chinensis

Cross-Links

• PubChem: 6443019
• LOTUS: LTS0223420
• wikiData: Q104914997