CID 54339416

Details

• Internal ID: b218ebbc-fc2c-48c5-8933-42913789d1e5
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: 3-(2,4,5-trimethoxyphenyl)prop-2-en-1-ol
• SMILES (Canonical): COC1=CC(=C(C=C1C=CCO)OC)OC
• SMILES (Isomeric): COC1=CC(=C(C=C1C=CCO)OC)OC
• InChI: InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3
• InChI Key: TXWGYXAWALNJBI-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): 47.90 Ų
• XlogP: 1.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.78%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.28%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.96%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.20%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.94%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.36%	86.92%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	80.98%	89.32%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.67%	89.62%

Plants that contains it

• Acorus gramineus

Cross-Links

• PubChem: 54339416
• LOTUS: LTS0233079
• wikiData: Q105267055