cyclo[Glu-Ile-Gly-Ile-Phe-Pro-Pro]

Details

• Internal ID: ae635a73-7ff9-4971-bc4b-b0d6f10f9fe2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[(3S,9S,12S,18S,21S,24S)-9-benzyl-12,18-bis[(2S)-butan-2-yl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-21-yl]propanoic acid
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C(C)CC)CCC(=O)O)CC4=CC=CC=C4
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)[C@@H](C)CC)CCC(=O)O)CC4=CC=CC=C4
• InChI: InChI=1S/C38H55N7O9/c1-5-22(3)31-35(51)39-21-29(46)42-32(23(4)6-2)36(52)41-26(20-24-12-8-7-9-13-24)37(53)45-19-11-15-28(45)38(54)44-18-10-14-27(44)34(50)40-25(33(49)43-31)16-17-30(47)48/h7-9,12-13,22-23,25-28,31-32H,5-6,10-11,14-21H2,1-4H3,(H,39,51)(H,40,50)(H,41,52)(H,42,46)(H,43,49)(H,47,48)/t22-,23-,25-,26-,27-,28-,31-,32-/m0/s1
• InChI Key: JCKBLMAOFIWQPJ-NVKAFBBPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₅N₇O₉
• Molecular Weight: 753.90 g/mol
• Exact Mass: 753.40612636 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 2.20

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	99.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.09%	96.09%
CHEMBL4071	P08311	Cathepsin G	97.92%	94.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.84%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.34%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	94.50%	90.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.69%	82.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.64%	94.45%
CHEMBL3524	P56524	Histone deacetylase 4	90.87%	92.97%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	90.84%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.40%	90.08%
CHEMBL220	P22303	Acetylcholinesterase	90.16%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.85%	95.89%
CHEMBL2443	P49862	Kallikrein 7	89.60%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.10%	93.00%
CHEMBL4447	Q9Y337	Kallikrein 5	88.71%	87.50%
CHEMBL3202	P48147	Prolyl endopeptidase	87.86%	90.65%
CHEMBL226	P30542	Adenosine A1 receptor	87.66%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.16%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.04%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.88%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	85.74%	97.05%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.84%	92.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.00%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.27%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.64%	90.71%
CHEMBL1801	P00747	Plasminogen	82.05%	92.44%
CHEMBL4208	P20618	Proteasome component C5	81.77%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	81.49%	83.82%

Plants that contains it

• Citrus medica

Cross-Links

• PubChem: 162877463
• LOTUS: LTS0192271
• wikiData: Q105124875