Agglomerin A

Details

• Internal ID: b3383bc7-e495-43e6-a5b0-ffca1eaf4f38
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-decanoyl-4-hydroxy-5-methylidenefuran-2-one
• InChI: InChI=1S/C15H22O4/c1-3-4-5-6-7-8-9-10-12(16)13-14(17)11(2)19-15(13)18/h17H,2-10H2,1H3
• InChI Key: YFNGFFUIVKWQHE-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.70

Synonyms

• 125620-70-4
• Agglomerin
• CHEMBL301568
• DTXSID90154804
• 2(5H)-Furanone, 4-hydroxy-5-methylene-3-(1-oxodecyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	400 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.96%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	93.78%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.77%	99.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.34%	85.94%
CHEMBL3401	O75469	Pregnane X receptor	87.18%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.53%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.02%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.63%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54697845
• LOTUS: LTS0095556
• wikiData: Q77421826