(E)-3-(3-carbamimidoyl-4-hydroxyphenyl)prop-2-enoic acid

Details

• Internal ID: 5e7e5a8c-cea8-4cb1-9e38-246792381d71
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acids
• IUPAC Name: (E)-3-(3-carbamimidoyl-4-hydroxyphenyl)prop-2-enoic acid
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)O)C(=N)N)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C/C(=O)O)C(=N)N)O
• InChI: InChI=1S/C10H10N2O3/c11-10(12)7-5-6(1-3-8(7)13)2-4-9(14)15/h1-5,13H,(H3,11,12)(H,14,15)/b4-2+
• InChI Key: ZCRZQAXCIVXWOD-DUXPYHPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀N₂O₃
• Molecular Weight: 206.20 g/mol
• Exact Mass: 206.06914219 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.00

Synonyms

There are no found synonyms.

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	98.38%	91.11%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	95.74%	97.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.86%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.76%	95.56%
CHEMBL3194	P02766	Transthyretin	90.63%	90.71%
CHEMBL3959	P16083	Quinone reductase 2	90.25%	89.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.24%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.73%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.97%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.73%	94.45%

Plants that contains it

• Phyllanthus urinaria

Cross-Links

• PubChem: 135427111
• LOTUS: LTS0151027
• wikiData: Q105371411