3-Hydroxybutan-2-yl 2-hydroxy-3-phenylpropanoate

Details

• Internal ID: 43b1b2a8-899d-40cb-a28e-050574b77687
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 3-hydroxybutan-2-yl 2-hydroxy-3-phenylpropanoate
• SMILES (Canonical): CC(C(C)OC(=O)C(CC1=CC=CC=C1)O)O
• SMILES (Isomeric): CC(C(C)OC(=O)C(CC1=CC=CC=C1)O)O
• InChI: InChI=1S/C13H18O4/c1-9(14)10(2)17-13(16)12(15)8-11-6-4-3-5-7-11/h3-7,9-10,12,14-15H,8H2,1-2H3
• InChI Key: UHCVHIWAANFGCC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 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
CHEMBL2581	P07339	Cathepsin D	98.49%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.05%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.94%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.83%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.35%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.27%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.67%	94.62%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.98%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585259
• LOTUS: LTS0074753
• wikiData: Q77387041