4-[6,13-Dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dienyl)-1-oxa-4,8,11-triazacyclotetradec-3-yl]butanoic acid

Details

• Internal ID: 1d8c9d26-407e-4d55-baf6-19c831d15c4e
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 4-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-(3,7,11-trimethyl-4-oxoheptadeca-5,7-dienyl)-1-oxa-4,8,11-triazacyclotetradec-3-yl]butanoic acid
• SMILES (Canonical): CCCCCCC(C)CCC=C(C)C=CC(=O)C(C)CCC1C(C(=O)NC(=C)C(=O)NCC(C(=O)NC(C(=O)O1)CCCC(=O)O)C)C
• SMILES (Isomeric): CCCCCCC(C)CCC=C(C)C=CC(=O)C(C)CCC1C(C(=O)NC(=C)C(=O)NCC(C(=O)NC(C(=O)O1)CCCC(=O)O)C)C
• InChI: InChI=1S/C37H59N3O8/c1-8-9-10-11-14-24(2)15-12-16-25(3)19-21-31(41)26(4)20-22-32-28(6)35(45)39-29(7)36(46)38-23-27(5)34(44)40-30(37(47)48-32)17-13-18-33(42)43/h16,19,21,24,26-28,30,32H,7-15,17-18,20,22-23H2,1-6H3,(H,38,46)(H,39,45)(H,40,44)(H,42,43)
• InChI Key: GPCDCSLJICCCRP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₉N₃O₈
• Molecular Weight: 673.90 g/mol
• Exact Mass: 673.43021585 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 7.40

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	99.50%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.45%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.65%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.34%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	95.74%	98.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.17%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.94%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.28%	89.34%
CHEMBL230	P35354	Cyclooxygenase-2	92.65%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.80%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.15%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.29%	93.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.82%	88.56%
CHEMBL2996	Q05655	Protein kinase C delta	87.83%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.67%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.53%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.48%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.46%	92.88%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.36%	97.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.20%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.08%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.07%	96.90%
CHEMBL1937	Q92769	Histone deacetylase 2	84.30%	94.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.84%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	83.69%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.68%	91.19%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.46%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.96%	92.50%
CHEMBL3524	P56524	Histone deacetylase 4	82.84%	92.97%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.71%	90.71%
CHEMBL236	P41143	Delta opioid receptor	81.98%	99.35%
CHEMBL2327	P21452	Neurokinin 2 receptor	81.91%	98.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.87%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.24%	93.03%
CHEMBL3837	P07711	Cathepsin L	81.09%	96.61%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.02%	92.08%
CHEMBL2514	O95665	Neurotensin receptor 2	80.82%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.49%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73311265
• LOTUS: LTS0123987
• wikiData: Q104167355