2-(4-Butanoyl-3,5-dioxooxolan-2-yl)acetic acid

Details

• Internal ID: 7e5798d4-2eef-47b6-b731-889fb471f12a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones
• IUPAC Name: 2-(4-butanoyl-3,5-dioxooxolan-2-yl)acetic acid
• SMILES (Canonical): CCCC(=O)C1C(=O)C(OC1=O)CC(=O)O
• SMILES (Isomeric): CCCC(=O)C1C(=O)C(OC1=O)CC(=O)O
• InChI: InChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,8H,2-4H2,1H3,(H,12,13)
• InChI Key: MPXOMANTPIHYGU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₆
• Molecular Weight: 228.20 g/mol
• Exact Mass: 228.06338810 g/mol
• Topological Polar Surface Area (TPSA): 97.70 Ų
• XlogP: 0.20

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
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.28%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.63%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.89%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.59%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.16%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.02%	85.14%

Plants that contains it

• Alstonia angustifolia
• Alstonia constricta
• Alstonia macrophylla
• Alstonia sphaerocapitata
• Aspidosperma quebracho-blanco
• Ochrosia acuminata
• Vinca herbacea
• Vinca major

Cross-Links

• PubChem: 163037595
• LOTUS: LTS0223925
• wikiData: Q104251997