trans-Phenylitaconic acid

Details

• Internal ID: 0a042f9c-608e-4465-a753-3ac9bdf2d163
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: 2-methylidene-3-phenylbutanedioic acid
• SMILES (Canonical): C=C(C(C1=CC=CC=C1)C(=O)O)C(=O)O
• SMILES (Isomeric): C=C(C(C1=CC=CC=C1)C(=O)O)C(=O)O
• InChI: InChI=1S/C11H10O4/c1-7(10(12)13)9(11(14)15)8-5-3-2-4-6-8/h2-6,9H,1H2,(H,12,13)(H,14,15)
• InChI Key: NEWOBMXOTCTFCX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.50

Synonyms

• SCHEMBL166779

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
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.00%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.89%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.47%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.89%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.13%	94.08%
CHEMBL2581	P07339	Cathepsin D	88.79%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.35%	95.50%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.27%	93.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.15%	96.09%

Plants that contains it

• Artemisia argyi

Cross-Links

• PubChem: 22013183
• LOTUS: LTS0090568
• wikiData: Q105178246