(3R)-3-hydroxy-5-phenylpent-4-enoic acid

Details

• Internal ID: 8f3f3a83-5317-4562-b514-a5021840410a
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: (E,3R)-3-hydroxy-5-phenylpent-4-enoic acid
• SMILES (Canonical): C1=CC=C(C=C1)C=CC(CC(=O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)/C=C/[C@@H](CC(=O)O)O
• InChI: InChI=1S/C11H12O3/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-7,10,12H,8H2,(H,13,14)/b7-6+/t10-/m0/s1
• InChI Key: JKDYSKHGCXBPQC-FGEFZZPRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₃
• Molecular Weight: 192.21 g/mol
• Exact Mass: 192.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.20

Synonyms

• EN300-1862433
• 70681-39-9

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	94.86%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.29%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.01%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.84%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.25%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.29%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.99%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.02%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.57%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	84.29%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.25%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.96%	95.50%

Plants that contains it

• Avicennia marina

Cross-Links

• PubChem: 9990135
• LOTUS: LTS0196691
• wikiData: Q105130158