[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate

Details

• Internal ID: 8b226fcb-ecf0-445e-b773-e05650eccaf9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: [(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl] 3,4-dimethoxybenzoate
• SMILES (Canonical): CC(=CC(=O)C=C(C)CCOC(=O)C1=CC(=C(C=C1)OC)OC)C
• SMILES (Isomeric): CC(=CC(=O)/C=C(\C)/CCOC(=O)C1=CC(=C(C=C1)OC)OC)C
• InChI: InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-19(21)15-6-7-17(22-4)18(12-15)23-5/h6-7,10-12H,8-9H2,1-5H3/b14-11+
• InChI Key: BJMCAZDQBKCTQW-SDNWHVSQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 4.40

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	96.23%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.09%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.75%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.66%	96.00%
CHEMBL4208	P20618	Proteasome component C5	86.58%	90.00%
CHEMBL2535	P11166	Glucose transporter	86.55%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	82.74%	90.20%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.23%	91.07%
CHEMBL2581	P07339	Cathepsin D	81.94%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.76%	91.11%

Plants that contains it

• Trichocolea tomentella

Cross-Links

• PubChem: 15127825
• LOTUS: LTS0085516
• wikiData: Q104254552