Phenol, 3-[2-(3,4,5-trimethoxyphenyl)ethyl]-

Details

• Internal ID: 3a20ad92-f34d-461f-99ff-41cdcd549a7c
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)CCC2=CC(=CC=C2)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)CCC2=CC(=CC=C2)O
• InChI: InChI=1S/C17H20O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)8-7-12-5-4-6-14(18)9-12/h4-6,9-11,18H,7-8H2,1-3H3
• InChI Key: OJQFSTXJOAJCLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 3.70

Synonyms

• 261526-94-7
• SCHEMBL9089602
• DTXSID00435777

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	96.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.48%	86.33%
CHEMBL2535	P11166	Glucose transporter	92.58%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.43%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.05%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.32%	85.14%
CHEMBL1255126	O15151	Protein Mdm4	86.08%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.91%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.33%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.14%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.52%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.49%	94.45%

Plants that contains it

• Dendrobium amoenum

Cross-Links

• PubChem: 10108164
• LOTUS: LTS0194891
• wikiData: Q82250877