1,2,3-Trimethoxy-5-(1E)-1-propen-1-ylbenzene; (E)-Isoelemicin; 1,2,3-Trimethoxy-5-((E)-prop-1-enyl)benzene; 1,2,3-Trimethoxy-5-[(1E)-1-propenyl]benzene

Details

• Internal ID: 8258f583-4151-4f86-a019-274e18b839b5
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1,2,3-trimethoxy-5-prop-1-enylbenzene
• SMILES (Canonical): CC=CC1=CC(=C(C(=C1)OC)OC)OC
• SMILES (Isomeric): CC=CC1=CC(=C(C(=C1)OC)OC)OC
• InChI: InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3
• InChI Key: RRXOQHQFJOQLQR-UHFFFAOYSA-N
• Popularity: 19 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: 2.50

Synonyms

• DTXSID20863513
• 1,2,3-Trimethoxy-5-(1E)-1-propen-1-ylbenzene; (E)-Isoelemicin; 1,2,3-Trimethoxy-5-((E)-prop-1-enyl)benzene; 1,2,3-Trimethoxy-5-[(1E)-1-propenyl]benzene
• FT-0772079

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	94.54%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.63%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.13%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.68%	96.09%
CHEMBL4302	P08183	P-glycoprotein 1	84.74%	92.98%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.53%	91.11%

Plants that contains it

• Acorus gramineus
• Cineraria saxifraga
• Piper solmsianum
• Solidago odora

Cross-Links

• PubChem: 78932
• LOTUS: LTS0176755
• wikiData: Q105244423