Aspilactonol A

Details

• Internal ID: c94a0ced-011a-4199-8aaf-345b3e896fc6
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one
• InChI: InChI=1S/C9H14O3/c1-6(10)3-4-8-5-7(2)12-9(8)11/h5-7,10H,3-4H2,1-2H3/t6-,7-/m0/s1
• InChI Key: MOBABDZHHJLIFI-BQBZGAKWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₃
• Molecular Weight: 170.21 g/mol
• Exact Mass: 170.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.00

Synonyms

• (2S)-4-((3S)-3-hydroxybutyl)-2-methyl-2H-furan-5-one
• (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-furan-5-one
• RefChem:115168
• CHEBI:217010
• (2S)-4-[(3S)-3-hydroxybutyl]-2-methyl-2H-uran-5-one

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.71%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.45%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.63%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.37%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.13%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.72%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.31%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.96%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.13%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.32%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586154
• LOTUS: LTS0136388
• wikiData: Q77500093