cyclo[Gly-Ser-Pro-Leu-Leu-Pro-Tyr]

Details

• Internal ID: 210c1f58-5e2b-4332-9f33-bc58c6286b1c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,6S,9S,15S,21S,24S)-15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)N3CCCC3C(=O)N1)CO)CC4=CC=C(C=C4)O)CC(C)C
• SMILES (Isomeric): CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)CO)CC4=CC=C(C=C4)O)CC(C)C
• InChI: InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)41-26(16-21(3)4)35(51)42-13-5-7-28(42)34(50)40-25(17-22-9-11-23(45)12-10-22)31(47)37-18-30(46)38-27(19-44)36(52)43-14-6-8-29(43)33(49)39-24/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,50)(H,41,48)/t24-,25-,26-,27-,28-,29-/m0/s1
• InChI Key: JXSBDUVWEXYABO-AQRCPPRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₃N₇O₉
• Molecular Weight: 727.80 g/mol
• Exact Mass: 727.39047629 g/mol
• Topological Polar Surface Area (TPSA): 227.00 Ų
• XlogP: 1.80

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	99.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.44%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	98.32%	83.82%
CHEMBL3524	P56524	Histone deacetylase 4	97.60%	92.97%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.27%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.63%	90.08%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	96.05%	90.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.70%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.85%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.65%	85.14%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	93.02%	96.69%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.00%	82.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.20%	91.11%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	91.15%	99.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.96%	97.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.04%	97.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.67%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.09%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	87.93%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.74%	85.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.71%	88.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.63%	93.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.46%	99.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.22%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.55%	95.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.31%	91.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.20%	97.14%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	82.66%	94.36%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.91%	92.88%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.63%	96.90%
CHEMBL4616	Q92847	Ghrelin receptor	80.09%	92.00%

Plants that contains it

• Citrus medica

Cross-Links

• PubChem: 162883031
• LOTUS: LTS0180418
• wikiData: Q105136760