Butanedioic acid, (phenylmethylene)-

Details

• Internal ID: 5daf24ea-2759-4f3c-97c8-b3fe4987011c
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acids
• IUPAC Name: 2-benzylidenebutanedioic acid
• SMILES (Canonical): C1=CC=C(C=C1)C=C(CC(=O)O)C(=O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C=C(CC(=O)O)C(=O)O
• InChI: InChI=1S/C11H10O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)(H,14,15)
• InChI Key: KYILORDWJFEQBS-UHFFFAOYSA-N
• Popularity: 6 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: 1.30

Synonyms

• Butanedioic acid, (phenylmethylene)-
• 5653-88-3
• 2-benzylidenebutanedioic acid
• 2-(PHENYLMETHYLENE)BUTANEDIOIC ACID
• (2Z)-2-benzylidenebutanedioic acid
• NSC10134
• Phenylitakonsaure
• Benzylidenesuccinic Acid
• NCIStruc1_000078
• NCIStruc2_000036
• SCHEMBL166780
• DTXSID30963573
• KYILORDWJFEQBS-UHFFFAOYSA-N
• AKOS028108608
• 2-Carboxymethyl-3-phenylpropenoic acid
• NCI60_000041

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	94.33%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.00%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.05%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.77%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.97%	96.00%

Plants that contains it

• Artemisia argyi

Cross-Links

• PubChem: 222998
• LOTUS: LTS0183134
• wikiData: Q82945457