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

Details

• Internal ID: b0ea4f75-2137-46ff-a72d-43cc4839399c
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols
• IUPAC Name: (E)-2-benzyl-3-(4-hydroxyphenyl)prop-2-enoic acid
• SMILES (Canonical): C1=CC=C(C=C1)CC(=CC2=CC=C(C=C2)O)C(=O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C/C(=C\C2=CC=C(C=C2)O)/C(=O)O
• InChI: InChI=1S/C16H14O3/c17-15-8-6-13(7-9-15)11-14(16(18)19)10-12-4-2-1-3-5-12/h1-9,11,17H,10H2,(H,18,19)/b14-11+
• InChI Key: AAIAXLSFJXNMRE-SDNWHVSQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₃
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.094294304 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.40

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
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.20%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.28%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.56%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.09%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	81.46%	90.17%

Plants that contains it

• Populus tremula

Cross-Links

• PubChem: 149607186
• LOTUS: LTS0215466
• wikiData: Q104907940