(S)-1-(4-Methoxyphenyl)-1-propanol, ee 99%

Details

• Internal ID: 37c3fc61-5eae-4681-af65-cba63475cfc6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: (1S)-1-(4-methoxyphenyl)propan-1-ol
• SMILES (Canonical): CCC(C1=CC=C(C=C1)OC)O
• SMILES (Isomeric): CC[C@@H](C1=CC=C(C=C1)OC)O
• InChI: InChI=1S/C10H14O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7,10-11H,3H2,1-2H3/t10-/m0/s1
• InChI Key: RELLLNVFFUWXHI-JTQLQIEISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.90

Synonyms

• 73854-04-3
• SCHEMBL3930580
• MFCD15529830
• AKOS017357422
• (1S)-1-(4-METHOXYPHENYL)PROPAN-1-OL

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	97.30%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.79%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.64%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.39%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.23%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	88.17%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.54%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	85.80%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.93%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.92%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.28%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.88%	90.24%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.57%	92.68%

Plants that contains it

• Illicium verum

Cross-Links

• PubChem: 9815312
• LOTUS: LTS0079466
• wikiData: Q105234939