Aspergilate E

Details

• Internal ID: 6d04f11d-0340-476b-b951-8cd7f845b71a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: methyl (2R,4R)-4-(3-acetyl-2,6-dihydroxyphenyl)-4-hydroxy-2-methoxybutanoate
• InChI: InChI=1S/C14H18O7/c1-7(15)8-4-5-9(16)12(13(8)18)10(17)6-11(20-2)14(19)21-3/h4-5,10-11,16-18H,6H2,1-3H3/t10-,11-/m1/s1
• InChI Key: IEKKHKTZGCKOEZ-GHMZBOCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₇
• Molecular Weight: 298.29 g/mol
• Exact Mass: 298.10525291 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.31%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.43%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.10%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.91%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.45%	90.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.09%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	82.78%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.33%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.33%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684432
• LOTUS: LTS0129858
• wikiData: Q105111818