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

Details

• Internal ID: 96b5549f-6a21-4144-af9b-e1585d1015a4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,6S,12R,15S,21S,24R,27R)-24-benzyl-15-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-12,21-bis(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone
• SMILES (Canonical): CC(C)CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CC=CC=C4)CO)CC(C)C)C(C)O
• SMILES (Isomeric): C[C@@H]([C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC(C)C)O
• InChI: InChI=1S/C40H60N8O10/c1-22(2)17-26-34(52)41-20-32(51)46-33(24(5)50)38(56)44-28(18-23(3)4)39(57)47-15-9-14-31(47)37(55)45-29(21-49)40(58)48-16-10-13-30(48)36(54)43-27(35(53)42-26)19-25-11-7-6-8-12-25/h6-8,11-12,22-24,26-31,33,49-50H,9-10,13-21H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,51)/t24-,26-,27+,28+,29-,30+,31-,33-/m0/s1
• InChI Key: DWLMDVRFGKXJCT-ANJACJHOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀N₈O₁₀
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.44324014 g/mol
• Topological Polar Surface Area (TPSA): 256.00 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	99.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL3524	P56524	Histone deacetylase 4	98.49%	92.97%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.35%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	96.86%	83.82%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.61%	97.64%
CHEMBL4447	Q9Y337	Kallikrein 5	92.28%	87.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.20%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.44%	82.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.07%	90.08%
CHEMBL4071	P08311	Cathepsin G	90.80%	94.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.11%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.89%	97.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.46%	90.93%
CHEMBL1902	P62942	FK506-binding protein 1A	89.14%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.49%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.62%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.77%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.58%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.66%	95.93%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.46%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.73%	86.33%
CHEMBL2443	P49862	Kallikrein 7	83.43%	94.00%
CHEMBL3202	P48147	Prolyl endopeptidase	82.26%	90.65%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.12%	99.18%
CHEMBL221	P23219	Cyclooxygenase-1	80.83%	90.17%
CHEMBL228	P31645	Serotonin transporter	80.68%	95.51%

Plants that contains it

• Pseudostellaria heterophylla

Cross-Links

• PubChem: 162970182
• LOTUS: LTS0091946
• wikiData: Q104990603