2-(3,4-Dimethoxyphenyl)-3-methyloxirane

Details

• Internal ID: 4309641c-f97c-48cf-a706-eb343a45ac49
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-3-methyloxirane
• SMILES (Canonical): CC1C(O1)C2=CC(=C(C=C2)OC)OC
• SMILES (Isomeric): CC1C(O1)C2=CC(=C(C=C2)OC)OC
• InChI: InChI=1S/C11H14O3/c1-7-11(14-7)8-4-5-9(12-2)10(6-8)13-3/h4-7,11H,1-3H3
• InChI Key: UCJMTGYVYMNVLZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 31.00 Ų
• XlogP: 1.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.00%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.03%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.77%	92.94%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.33%	94.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.68%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.72%	97.14%
CHEMBL4208	P20618	Proteasome component C5	83.22%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.54%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.50%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	81.70%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.56%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.12%	97.09%

Plants that contains it

• Acorus gramineus

Cross-Links

• PubChem: 11127139
• LOTUS: LTS0122019
• wikiData: Q105269947