cyclo[Gly-Pro-aIle-D-aIle-aIle-Gly-Tyr]

Details

• Internal ID: 74b3a993-ea42-487c-8dbf-38606c7cfaf5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (6S,12S,15R,18S,21S)-12,18-bis[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• SMILES (Canonical): CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)N1)CC3=CC=C(C=C3)O)C(C)CC)C(C)CC
• SMILES (Isomeric): CC[C@@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=C(C=C3)O)[C@H](C)CC)[C@@H](C)CC
• InChI: InChI=1S/C36H55N7O8/c1-7-20(4)29-34(49)37-18-27(45)39-25(17-23-12-14-24(44)15-13-23)32(47)38-19-28(46)43-16-10-11-26(43)33(48)40-30(21(5)8-2)35(50)42-31(22(6)9-3)36(51)41-29/h12-15,20-22,25-26,29-31,44H,7-11,16-19H2,1-6H3,(H,37,49)(H,38,47)(H,39,45)(H,40,48)(H,41,51)(H,42,50)/t20-,21-,22+,25+,26+,29+,30+,31-/m1/s1
• InChI Key: NSEYCUULGSQSEC-ZSYLHNCDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₅N₇O₈
• Molecular Weight: 713.90 g/mol
• Exact Mass: 713.41121174 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: 2.90

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	99.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.22%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.92%	90.08%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	94.87%	96.69%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	94.70%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.56%	95.89%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	93.91%	99.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.28%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.25%	97.09%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.43%	82.38%
CHEMBL4616	Q92847	Ghrelin receptor	90.28%	92.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.39%	97.25%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.88%	99.18%
CHEMBL3524	P56524	Histone deacetylase 4	88.67%	92.97%
CHEMBL226	P30542	Adenosine A1 receptor	88.36%	95.93%
CHEMBL217	P14416	Dopamine D2 receptor	88.22%	95.62%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.12%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.94%	91.11%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	86.49%	94.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.16%	90.71%
CHEMBL1902	P62942	FK506-binding protein 1A	85.29%	97.05%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.05%	88.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.71%	100.00%
CHEMBL4071	P08311	Cathepsin G	83.57%	94.64%
CHEMBL2535	P11166	Glucose transporter	81.49%	98.75%
CHEMBL4208	P20618	Proteasome component C5	81.14%	90.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.77%	98.59%
CHEMBL206	P03372	Estrogen receptor alpha	80.71%	97.64%
CHEMBL1937	Q92769	Histone deacetylase 2	80.65%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.64%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.62%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.20%	93.40%

Plants that contains it

• Pseudostellaria heterophylla

Cross-Links

• PubChem: 163105268
• LOTUS: LTS0202251
• wikiData: Q105184989