5-[2-(Hydroxymethyl)phenyl]penta-2,4-dienoic acid

Details

• Internal ID: a7c2d821-366d-4f29-9465-9be802f23869
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
• IUPAC Name: 5-[2-(hydroxymethyl)phenyl]penta-2,4-dienoic acid
• SMILES (Canonical): C1=CC=C(C(=C1)CO)C=CC=CC(=O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)CO)C=CC=CC(=O)O
• InChI: InChI=1S/C12H12O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-8,13H,9H2,(H,14,15)
• InChI Key: ZARZVGZUTZDJCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.60

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	96.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.07%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.34%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.95%	90.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.99%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.90%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.20%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	81.73%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	81.69%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163061698
• LOTUS: LTS0164991
• wikiData: Q104202256