Acronyculatin A

Details

• Internal ID: b3879255-c846-4c8a-8fc7-165bffdb1c01
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)benzaldehyde
• SMILES (Canonical): CC(=CCC1=C(C(=C(C(=C1OC)C(=O)C)O)C=O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=C(C(=C1OC)C(=O)C)O)C=O)O)C
• InChI: InChI=1S/C15H18O5/c1-8(2)5-6-10-13(18)11(7-16)14(19)12(9(3)17)15(10)20-4/h5,7,18-19H,6H2,1-4H3
• InChI Key: KWPIOSOVDGRDPO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.40

Synonyms

• CHEMBL511511

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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.27%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.84%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.67%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.73%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.86%	94.73%
CHEMBL2581	P07339	Cathepsin D	84.13%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.25%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.98%	94.33%

Plants that contains it

• Acronychia pedunculata

Cross-Links

• PubChem: 11780847
• LOTUS: LTS0138052
• wikiData: Q105147056