Pestalol E

Details

• Internal ID: 4fc7229c-ed6a-4b3e-a08d-b589abb2dbea
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 6-(2-formyl-3-hydroxyphenyl)hex-5-en-3-yl hydrogen sulfate
• InChI: InChI=1S/C13H16O6S/c1-2-11(19-20(16,17)18)7-3-5-10-6-4-8-13(15)12(10)9-14/h3-6,8-9,11,15H,2,7H2,1H3,(H,16,17,18)
• InChI Key: QATRUJSEJSOFDH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₆S
• Molecular Weight: 300.33 g/mol
• Exact Mass: 300.06675940 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 2.40

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	97.16%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.96%	96.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	93.47%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	91.79%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.95%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.93%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.96%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.59%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.78%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584121
• LOTUS: LTS0193116
• wikiData: Q77279864