1,2,3-Trimethoxy-5-(3-methoxy-1-propen-1-yl)benzene

Details

• Internal ID: 05688bf6-523f-4d6d-bc1b-ee7f4694c07f
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1,2,3-trimethoxy-5-(3-methoxyprop-1-enyl)benzene
• SMILES (Canonical): COCC=CC1=CC(=C(C(=C1)OC)OC)OC
• SMILES (Isomeric): COCC=CC1=CC(=C(C(=C1)OC)OC)OC
• InChI: InChI=1S/C13H18O4/c1-14-7-5-6-10-8-11(15-2)13(17-4)12(9-10)16-3/h5-6,8-9H,7H2,1-4H3
• InChI Key: VPDGBDIZPWZPNE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 1.80

Synonyms

• 1,2,3-Trimethoxy-5-(3-methoxy-1-propen-1-yl)benzene
• 850894-63-2

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.91%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.41%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.49%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.56%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.17%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	81.47%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.19%	89.62%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.73%	92.68%

Plants that contains it

• Boronia pinnata

Cross-Links

• PubChem: 85054564
• LOTUS: LTS0123347
• wikiData: Q105290654