p-Coumaroylagmatine

Details

• Internal ID: 5c9ab136-632c-40e4-83fd-7227259f2bcd
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)NCCCCN=C(N)N)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)NCCCCN=C(N)N)O
• InChI: InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+
• InChI Key: AKIHYQWCLCDMMI-VMPITWQZSA-N
• Popularity: 46 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀N₄O₂
• Molecular Weight: 276.33 g/mol
• Exact Mass: 276.15862589 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 0.40

Synonyms

• (E)-p-coumaroylagmatine
• 4-Hydroxycinnamoylagmatine
• 7295-86-5
• CHEMBL568603
• CHEBI:86080
• N-(4-Guanidinobutyl)-4-hydroxycinnamide
• N-(4-guanidinobutyl)-4-hydroxycinnamamide
• (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide
• coumaroylagmatine
• (E)-coumaroylagmatine
• trans-coumaroylagmatine
• trans-p-coumaroylagmatine
• C04498
• N1-trans-p-Coumaroylagmatine
• SCHEMBL20291476
• CHEBI:32818
• BDBM50302541
• Coumaroyl agmatine (isomer of 1297)
• N-(4-guanidinobutyl)-p-hydroxycinnamamide
• (E)-N-(4-guanidinobutyl)-4-hydroxycinnamamide
• N-(4-guanidinobutyl)-3-(4-hydroxyphenyl)acrylamide
• 1-(trans-4'-hydroxycinnamoylamino)-4-guanidinobutane
• Q27104237
• Q27158879
• (2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide
• N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide
• (2E)-N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide

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	98.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.14%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.88%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.57%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.84%	83.82%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.21%	89.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.05%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.83%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.91%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.90%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.83%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.36%	100.00%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	83.52%	94.36%
CHEMBL4208	P20618	Proteasome component C5	83.04%	90.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.94%	83.10%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	82.54%	83.65%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.16%	85.31%
CHEMBL2514	O95665	Neurotensin receptor 2	81.34%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.90%	89.62%
CHEMBL3959	P16083	Quinone reductase 2	80.39%	89.49%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 5280691
• LOTUS: LTS0237031
• wikiData: Q27158879