cyclo[Gly-D-Ser-Leu-Pro-Pro-Ile-Phe]

Details

• Internal ID: b248b2ae-82ad-48bb-a5b3-f1129b4ad0c9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,9S,12R,18S,21S,24S)-18-benzyl-21-[(2S)-butan-2-yl]-12-(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)CC(C)C)CO)CC4=CC=CC=C4
• SMILES (Isomeric): CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC(C)C)CO)CC4=CC=CC=C4
• InChI: InChI=1S/C36H53N7O8/c1-5-22(4)30-34(49)39-24(18-23-11-7-6-8-12-23)31(46)37-19-29(45)38-26(20-44)32(47)40-25(17-21(2)3)35(50)43-16-10-14-28(43)36(51)42-15-9-13-27(42)33(48)41-30/h6-8,11-12,21-22,24-28,30,44H,5,9-10,13-20H2,1-4H3,(H,37,46)(H,38,45)(H,39,49)(H,40,47)(H,41,48)/t22-,24-,25-,26+,27-,28-,30-/m0/s1
• InChI Key: WDMPLDBBPHPZPY-ICMDKWGMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₃N₇O₈
• Molecular Weight: 711.80 g/mol
• Exact Mass: 711.39556167 g/mol
• Topological Polar Surface Area (TPSA): 206.00 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	99.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.23%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	97.33%	92.97%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.95%	97.64%
CHEMBL4071	P08311	Cathepsin G	95.18%	94.64%
CHEMBL226	P30542	Adenosine A1 receptor	94.15%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.29%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.29%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.57%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.06%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.53%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.40%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.36%	97.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	89.30%	96.31%
CHEMBL221	P23219	Cyclooxygenase-1	88.91%	90.17%
CHEMBL2443	P49862	Kallikrein 7	88.22%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.10%	93.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.58%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.45%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.53%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	85.58%	97.05%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.70%	93.03%
CHEMBL4447	Q9Y337	Kallikrein 5	84.31%	87.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.21%	91.11%
CHEMBL3202	P48147	Prolyl endopeptidase	83.46%	90.65%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	82.00%	99.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.64%	90.93%
CHEMBL4616	Q92847	Ghrelin receptor	80.98%	92.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.44%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.10%	90.71%

Plants that contains it

• Dianthus longicalyx

Cross-Links

• PubChem: 163056418
• LOTUS: LTS0066992
• wikiData: Q105302522