4-(5-Acetyl-2-hydroxyphenyl)-3-methoxy-2-methylidenebutanal

Details

• Internal ID: b5064af6-fdb0-4a2f-acf0-f85712aa312d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 4-(5-acetyl-2-hydroxyphenyl)-3-methoxy-2-methylidenebutanal
• SMILES (Canonical): CC(=O)C1=CC(=C(C=C1)O)CC(C(=C)C=O)OC
• SMILES (Isomeric): CC(=O)C1=CC(=C(C=C1)O)CC(C(=C)C=O)OC
• InChI: InChI=1S/C14H16O4/c1-9(8-15)14(18-3)7-12-6-11(10(2)16)4-5-13(12)17/h4-6,8,14,17H,1,7H2,2-3H3
• InChI Key: JTMOFRTYJKYSLR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.26%	91.49%
CHEMBL4208	P20618	Proteasome component C5	91.10%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.88%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.12%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.30%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.82%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.27%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	86.94%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.93%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.22%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.04%	97.21%
CHEMBL3194	P02766	Transthyretin	81.79%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.25%	96.95%

Plants that contains it

• Osteospermum imbricatum

Cross-Links

• PubChem: 162883911
• LOTUS: LTS0131718
• wikiData: Q105134861