Benzene, 1,2,3-trimethoxy-4-(1-propenyl)-

Details

• Internal ID: 919e42a7-bca3-4178-905d-abbfb1180e25
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1,2,3-trimethoxy-4-[(E)-prop-1-enyl]benzene
• SMILES (Canonical): CC=CC1=C(C(=C(C=C1)OC)OC)OC
• SMILES (Isomeric): C/C=C/C1=C(C(=C(C=C1)OC)OC)OC
• InChI: InChI=1S/C12H16O3/c1-5-6-9-7-8-10(13-2)12(15-4)11(9)14-3/h5-8H,1-4H3/b6-5+
• InChI Key: BWDCJRUCCWZCIY-AATRIKPKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 2.80

Synonyms

• 81148-83-6
• CHEMBL120913
• SCHEMBL14518617
• 1-(2,4,5-trimethoxy)phenyl-1-propene

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	94.64%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.54%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.78%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.83%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	84.80%	90.20%
CHEMBL2535	P11166	Glucose transporter	84.11%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	81.20%	93.31%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.99%	89.62%

Plants that contains it

• Pinus mugo

Cross-Links

• PubChem: 6440665
• LOTUS: LTS0069497
• wikiData: Q104947116