Allantofuranone

Details

• Internal ID: 3791b133-3bf7-4754-8ea6-0e0d34928107
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 3-hydroxy-5-methoxy-5-phenacyl-4-phenylfuran-2-one
• InChI: InChI=1S/C19H16O5/c1-23-19(12-15(20)13-8-4-2-5-9-13)16(17(21)18(22)24-19)14-10-6-3-7-11-14/h2-11,21H,12H2,1H3
• InChI Key: ZSQDINYGPVLTCM-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₅
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.40

Synonyms

• ZSQDINYGPVLTCM-UHFFFAOYSA-
• InChI=1/C19H16O5/c1-23-19(12-15(20)13-8-4-2-5-9-13)16(17(21)18(22)24-19)14-10-6-3-7-11-14/h2-11,21H,12H2,1H3

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
CHEMBL4040	P28482	MAP kinase ERK2	95.50%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.89%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.09%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	90.05%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.04%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.81%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.87%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.88%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.53%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42604569
• LOTUS: LTS0129463
• wikiData: Q104202753