2,3,6-Trimethoxy-5-prop-1-enylphenol

Details

• Internal ID: 583ac53c-8b6e-4851-b5c0-7c38d48717c3
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2,3,6-trimethoxy-5-prop-1-enylphenol
• SMILES (Canonical): CC=CC1=CC(=C(C(=C1OC)O)OC)OC
• SMILES (Isomeric): CC=CC1=CC(=C(C(=C1OC)O)OC)OC
• InChI: InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)12(16-4)10(13)11(8)15-3/h5-7,13H,1-4H3
• InChI Key: LNULYVLKYVWZFB-UHFFFAOYSA-N
• Popularity: 1 reference 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: 2.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.76%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	94.37%	98.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.70%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.16%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.76%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.59%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.56%	94.45%
CHEMBL3194	P02766	Transthyretin	85.89%	90.71%
CHEMBL2535	P11166	Glucose transporter	84.57%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.28%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.96%	95.64%

Plants that contains it

• Smirnowia turkestana

Cross-Links

• PubChem: 85344788
• LOTUS: LTS0212330
• wikiData: Q105154508