Oxaleimide A

Details

• Internal ID: 85d81397-e5f5-4900-b812-9fde390081d3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds
• IUPAC Name: (2R,4S,4aR,5R,6R,8aS)-4-methyl-5-[(3R,4S)-4-[(3S)-oct-1-en-3-yl]-2,5-dioxopyrrolidine-3-carbonyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalene-2-carboxylic acid
• SMILES (Canonical): CCCCCC(C=C)C1C(C(=O)NC1=O)C(=O)C2C(C=CC3C2C(CC(C3)C(=O)O)C)C=CC
• SMILES (Isomeric): CCCCC[C@@H](C=C)[C@H]1[C@@H](C(=O)NC1=O)C(=O)[C@@H]2[C@@H](C=C[C@H]3[C@H]2[C@H](C[C@H](C3)C(=O)O)C)/C=C/C
• InChI: InChI=1S/C28H39NO5/c1-5-8-9-11-17(7-3)23-24(27(32)29-26(23)31)25(30)22-18(10-6-2)12-13-19-15-20(28(33)34)14-16(4)21(19)22/h6-7,10,12-13,16-24H,3,5,8-9,11,14-15H2,1-2,4H3,(H,33,34)(H,29,31,32)/b10-6+/t16-,17+,18+,19+,20+,21+,22+,23-,24+/m0/s1
• InChI Key: PLNBIPHLIPNPLJ-YXTYEQIDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₉NO₅
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.28282334 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.40

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
CHEMBL4040	P28482	MAP kinase ERK2	98.47%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.70%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.58%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.77%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.51%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.31%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.32%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	87.32%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.21%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.18%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.11%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.77%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.41%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.95%	91.19%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.29%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.92%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	82.32%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684540
• LOTUS: LTS0201086
• wikiData: Q105211044