3-Hydroxy-3-(5-hydroxyhex-2-enyl)-5-propan-2-ylidenepyrrolidine-2,4-dione

Details

• Internal ID: e769252c-5858-42cf-80bb-185f4981151b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: 3-hydroxy-3-(5-hydroxyhex-2-enyl)-5-propan-2-ylidenepyrrolidine-2,4-dione
• SMILES (Canonical): CC(CC=CCC1(C(=O)C(=C(C)C)NC1=O)O)O
• SMILES (Isomeric): CC(CC=CCC1(C(=O)C(=C(C)C)NC1=O)O)O
• InChI: InChI=1S/C13H19NO4/c1-8(2)10-11(16)13(18,12(17)14-10)7-5-4-6-9(3)15/h4-5,9,15,18H,6-7H2,1-3H3,(H,14,17)
• InChI Key: NXCWLTILNLZQKH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₄
• Molecular Weight: 253.29 g/mol
• Exact Mass: 253.13140809 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 1.00

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.88%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.47%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.34%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.14%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.42%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.40%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.17%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.97%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162815513
• LOTUS: LTS0192047
• wikiData: Q104180109