Benzenepropanol, 4-hydroxy-3-methoxy-, alpha-acetate

Details

• Internal ID: 5aa34b97-9059-4419-93f5-45a4807f9c19
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)propyl acetate
• SMILES (Canonical): CC(=O)OCCCC1=CC(=C(C=C1)O)OC
• SMILES (Isomeric): CC(=O)OCCCC1=CC(=C(C=C1)O)OC
• InChI: InChI=1S/C12H16O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h5-6,8,14H,3-4,7H2,1-2H3
• InChI Key: HWPCWZNRZMBRPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.40

Synonyms

• Benzenepropanol, 4-hydroxy-3-methoxy-, alpha-acetate
• 1-Propanol, 3-(4-hydroxy-3-methoxyphenyl)-, 1-acetate
• SCHEMBL21852141
• DTXSID10163150

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.78%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.22%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.75%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.40%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.38%	86.33%
CHEMBL2535	P11166	Glucose transporter	84.83%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	84.48%	90.20%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.59%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.27%	94.00%
CHEMBL3194	P02766	Transthyretin	81.17%	90.71%

Plants that contains it

• Petunia axillaris

Cross-Links

• PubChem: 186005
• LOTUS: LTS0230812
• wikiData: Q83032004