cyclo[D-Ala-D-Tyr-D-Asp-D-Leu-Gly-D-aIle-D-Pro-D-Pro]

Details

• Internal ID: 3cbfcc9a-249a-4bba-8bc6-b3cc45cf889a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[(3R,9R,15R,18R,21R,24R,27R)-9-[(2S)-butan-2-yl]-21-[(4-hydroxyphenyl)methyl]-24-methyl-15-(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]acetic acid
• SMILES (Canonical): CCC(C)C1C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)CC(=O)O)CC4=CC=C(C=C4)O)C
• SMILES (Isomeric): CC[C@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N1)CC(C)C)CC(=O)O)CC4=CC=C(C=C4)O)C
• InChI: InChI=1S/C40H58N8O11/c1-6-22(4)33-40(59)48-16-8-10-30(48)39(58)47-15-7-9-29(47)38(57)42-23(5)34(53)43-27(18-24-11-13-25(49)14-12-24)36(55)45-28(19-32(51)52)37(56)44-26(17-21(2)3)35(54)41-20-31(50)46-33/h11-14,21-23,26-30,33,49H,6-10,15-20H2,1-5H3,(H,41,54)(H,42,57)(H,43,53)(H,44,56)(H,45,55)(H,46,50)(H,51,52)/t22-,23+,26+,27+,28+,29+,30+,33+/m0/s1
• InChI Key: UXORGXOKZBMGRJ-YRUMVTNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈N₈O₁₁
• Molecular Weight: 826.90 g/mol
• Exact Mass: 826.42250470 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.20

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	99.91%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.74%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	96.69%	90.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.59%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	95.58%	82.38%
CHEMBL4071	P08311	Cathepsin G	94.77%	94.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.25%	90.08%
CHEMBL1902	P62942	FK506-binding protein 1A	92.31%	97.05%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.55%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.42%	95.89%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	91.20%	96.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.84%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.71%	85.14%
CHEMBL3524	P56524	Histone deacetylase 4	90.15%	92.97%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.55%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.37%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.25%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.77%	91.11%
CHEMBL2443	P49862	Kallikrein 7	88.02%	94.00%
CHEMBL4616	Q92847	Ghrelin receptor	87.84%	92.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.45%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.36%	97.25%
CHEMBL4208	P20618	Proteasome component C5	85.90%	90.00%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	84.73%	99.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.50%	93.40%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.87%	96.90%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	83.63%	94.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.34%	97.14%
CHEMBL3202	P48147	Prolyl endopeptidase	83.06%	90.65%
CHEMBL4633	P22001	Voltage-gated potassium channel subunit Kv1.3	82.67%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.02%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.93%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.47%	95.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.14%	95.00%

Plants that contains it

• Stellaria delavayi

Cross-Links

• PubChem: 162900129
• LOTUS: LTS0122536
• wikiData: Q105280950