cyclo[Gln-Pro-Pro-Tyr-Val-Pro-Gly]

Details

• Internal ID: ffb8b23f-2947-4764-9e68-02139aca2f62
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 3-[(3S,9S,15S,21S,24S,27S)-24-[(4-hydroxyphenyl)methyl]-2,8,11,14,20,23,26-heptaoxo-21-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontan-9-yl]propanamide
• SMILES (Canonical): CC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(C(=O)N1)CC5=CC=C(C=C5)O)CCC(=O)N
• SMILES (Isomeric): CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N1)CC5=CC=C(C=C5)O)CCC(=O)N
• InChI: InChI=1S/C36H50N8O9/c1-20(2)30-36(53)43-16-3-6-25(43)32(49)38-19-29(47)39-23(13-14-28(37)46)34(51)44-17-5-8-27(44)35(52)42-15-4-7-26(42)33(50)40-24(31(48)41-30)18-21-9-11-22(45)12-10-21/h9-12,20,23-27,30,45H,3-8,13-19H2,1-2H3,(H2,37,46)(H,38,49)(H,39,47)(H,40,50)(H,41,48)/t23-,24-,25-,26-,27-,30-/m0/s1
• InChI Key: JPOCRGHRLGVHLD-CJQGIMJOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₀N₈O₉
• Molecular Weight: 738.80 g/mol
• Exact Mass: 738.37007520 g/mol
• Topological Polar Surface Area (TPSA): 241.00 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	99.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.76%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.02%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.40%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.05%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.05%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.74%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.20%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.71%	90.71%
CHEMBL3524	P56524	Histone deacetylase 4	89.89%	92.97%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	89.52%	99.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.73%	100.00%
CHEMBL4071	P08311	Cathepsin G	88.54%	94.64%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	87.89%	96.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.65%	93.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.68%	97.64%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.65%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.58%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.55%	85.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.69%	99.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.08%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.04%	93.03%
CHEMBL1902	P62942	FK506-binding protein 1A	81.89%	97.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.64%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	81.47%	95.93%
CHEMBL3384	Q16512	Protein kinase N1	81.36%	80.71%
CHEMBL4208	P20618	Proteasome component C5	80.52%	90.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.04%	88.56%

Plants that contains it

• Annona reticulata

Cross-Links

• PubChem: 102030387
• LOTUS: LTS0055716
• wikiData: Q105133031