Ac-DL-Phe-Aib-Aib-Aib-DL-Val-Gly-DL-Leu-Aib-Aib-DL-xiHyp-DL-Gln-DL-Iva-DL-xiHyp-DL-Ala-DL-Phe-ol

Details

• Internal ID: eb7a4422-7602-4e3b-b8d3-c7adb76ac69c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
• SMILES (Canonical): CCC(C)(C(=O)N1CC(CC1C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CO)O)NC(=O)C(CCC(=O)N)NC(=O)C3CC(CN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C)O
• SMILES (Isomeric): CCC(C)(C(=O)N1CC(CC1C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)CO)O)NC(=O)C(CCC(=O)N)NC(=O)C3CC(CN3C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C)O
• InChI: InChI=1S/C76H118N16O19/c1-19-76(18,70(111)92-39-49(96)35-53(92)62(103)79-43(6)58(99)81-47(40-93)33-45-26-22-20-23-27-45)87-59(100)50(30-31-55(77)97)83-63(104)54-36-48(95)38-91(54)69(110)75(16,17)90-67(108)73(12,13)85-60(101)51(32-41(2)3)82-56(98)37-78-64(105)57(42(4)5)84-65(106)71(8,9)88-68(109)74(14,15)89-66(107)72(10,11)86-61(102)52(80-44(7)94)34-46-28-24-21-25-29-46/h20-29,41-43,47-54,57,93,95-96H,19,30-40H2,1-18H3,(H2,77,97)(H,78,105)(H,79,103)(H,80,94)(H,81,99)(H,82,98)(H,83,104)(H,84,106)(H,85,101)(H,86,102)(H,87,100)(H,88,109)(H,89,107)(H,90,108)
• InChI Key: XGVDUVYDSSWAQF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₆H₁₁₈N₁₆O₁₉
• Molecular Weight: 1559.80 g/mol
• Exact Mass: 1558.87591560 g/mol
• Topological Polar Surface Area (TPSA): 523.00 Ų
• XlogP: 0.00

Synonyms

• AKOS040735127

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	99.96%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.78%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	99.48%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.73%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	98.11%	94.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.38%	97.23%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.21%	98.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	97.17%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.63%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.71%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.95%	97.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.57%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	93.44%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.12%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	92.40%	100.00%
CHEMBL236	P41143	Delta opioid receptor	91.92%	99.35%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	91.74%	96.03%
CHEMBL230	P35354	Cyclooxygenase-2	91.65%	89.63%
CHEMBL259	P32245	Melanocortin receptor 4	91.21%	95.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.16%	93.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.80%	98.94%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	90.66%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.38%	89.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.94%	95.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.65%	97.64%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.43%	97.25%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.04%	88.42%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.98%	97.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.43%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.32%	99.17%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.71%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.27%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.46%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.43%	95.56%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	86.28%	92.80%
CHEMBL3891	P07384	Calpain 1	86.11%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.85%	90.71%
CHEMBL5028	O14672	ADAM10	85.23%	97.50%
CHEMBL2535	P11166	Glucose transporter	84.62%	98.75%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.51%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.20%	94.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.86%	96.90%
CHEMBL1914	P06276	Butyrylcholinesterase	83.06%	95.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.88%	86.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.68%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.26%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.03%	94.23%
CHEMBL1873	P00750	Tissue-type plasminogen activator	81.77%	93.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.75%	96.37%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.46%	81.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.00%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.69%	94.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.36%	89.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.16%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10329190
• LOTUS: LTS0211369
• wikiData: Q104200972