Ac-Aib-Pro-Aib-Ala-Aib-Aib-Gln-Aib-Leu-Aib-Gly-Aib-Aib-Pro-Val-Aib-Aib-Gln-Gln-Leu-ol

Details

• Internal ID: 7f0ba86f-1e42-4a29-9fb3-e5d1804e000f
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
• SMILES (Canonical): CC(C)CC(CO)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): C[C@@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)CO)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C89H153N23O24/c1-45(2)41-50(44-113)95-63(120)51(33-36-57(90)115)96-64(121)52(34-37-58(91)116)97-73(130)83(15,16)109-77(134)87(23,24)107-69(126)61(47(5)6)100-67(124)55-31-29-39-111(55)79(136)89(27,28)110-75(132)85(19,20)102-60(118)43-93-70(127)80(9,10)105-66(123)54(42-46(3)4)99-72(129)82(13,14)104-65(122)53(35-38-59(92)117)98-74(131)84(17,18)108-76(133)86(21,22)103-62(119)48(7)94-71(128)81(11,12)106-68(125)56-32-30-40-112(56)78(135)88(25,26)101-49(8)114/h45-48,50-56,61,113H,29-44H2,1-28H3,(H2,90,115)(H2,91,116)(H2,92,117)(H,93,127)(H,94,128)(H,95,120)(H,96,121)(H,97,130)(H,98,131)(H,99,129)(H,100,124)(H,101,114)(H,102,118)(H,103,119)(H,104,122)(H,105,123)(H,106,125)(H,107,126)(H,108,133)(H,109,134)(H,110,132)/t48-,50-,51-,52-,53-,54-,55-,56-,61-/m0/s1
• InChI Key: KHUSJDWGFDJJCN-HGEPYVCOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₉H₁₅₃N₂₃O₂₄
• Molecular Weight: 1929.30 g/mol
• Exact Mass: 1928.14588284 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -5.00
• H-Bond Acceptor: 24
• H-Bond Donor: 22
• Rotatable Bonds: 52

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6144	61.44%
Caco-2	-	0.8580	85.80%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6374	63.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8570	85.70%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9600	96.00%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8673	86.73%
CYP3A4 substrate	+	0.7322	73.22%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.6116	61.16%
CYP2C9 inhibition	-	0.9034	90.34%
CYP2C19 inhibition	-	0.7625	76.25%
CYP2D6 inhibition	-	0.8963	89.63%
CYP1A2 inhibition	-	0.9125	91.25%
CYP2C8 inhibition	+	0.6165	61.65%
CYP inhibitory promiscuity	-	0.9797	97.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5978	59.78%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7802	78.02%
Skin corrosion	-	0.8767	87.67%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6983	69.83%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5881	58.81%
Acute Oral Toxicity (c)	III	0.6610	66.10%
Estrogen receptor binding	-	0.5569	55.69%
Androgen receptor binding	+	0.7605	76.05%
Thyroid receptor binding	+	0.7655	76.55%
Glucocorticoid receptor binding	+	0.8278	82.78%
Aromatase binding	+	0.8088	80.88%
PPAR gamma	+	0.8012	80.12%
Honey bee toxicity	-	0.7557	75.57%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5324	53.24%
Fish aquatic toxicity	-	0.7505	75.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.72%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.62%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.77%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.58%	98.94%
CHEMBL220	P22303	Acetylcholinesterase	98.33%	94.45%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.94%	92.38%
CHEMBL1914	P06276	Butyrylcholinesterase	97.70%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.69%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.37%	93.56%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	96.44%	99.77%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	95.99%	87.16%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.85%	98.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.80%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.80%	96.47%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.74%	98.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.56%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.55%	94.66%
CHEMBL340	P08684	Cytochrome P450 3A4	95.47%	91.19%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.31%	96.67%
CHEMBL237	P41145	Kappa opioid receptor	95.10%	98.10%
CHEMBL2514	O95665	Neurotensin receptor 2	94.96%	100.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	94.64%	96.31%
CHEMBL3437	Q16853	Amine oxidase, copper containing	94.47%	94.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.30%	96.03%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.97%	95.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.93%	95.17%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	93.85%	83.14%
CHEMBL259	P32245	Melanocortin receptor 4	93.75%	95.38%
CHEMBL3176	O43603	Galanin receptor 2	93.60%	98.89%
CHEMBL321	P14780	Matrix metalloproteinase 9	93.52%	92.12%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.33%	100.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	93.17%	96.28%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.96%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.95%	97.14%
CHEMBL236	P41143	Delta opioid receptor	92.94%	99.35%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.14%	83.10%
CHEMBL4123	P30989	Neurotensin receptor 1	91.90%	96.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.20%	97.64%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.01%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.97%	82.69%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.77%	88.42%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	90.47%	97.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.33%	91.11%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.13%	97.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.95%	90.08%
CHEMBL3018	Q9Y5Y6	Matriptase	89.15%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.64%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.62%	94.45%
CHEMBL1873	P00750	Tissue-type plasminogen activator	88.57%	93.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.70%	94.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.63%	97.29%
CHEMBL283	P08254	Matrix metalloproteinase 3	87.54%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.34%	99.17%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	87.30%	92.50%
CHEMBL206	P03372	Estrogen receptor alpha	87.04%	97.64%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.87%	97.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.68%	95.36%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	86.53%	81.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.49%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.46%	96.90%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	86.22%	93.90%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.16%	93.10%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.13%	98.75%
CHEMBL1075317	P61964	WD repeat-containing protein 5	86.13%	96.33%
CHEMBL274	P51681	C-C chemokine receptor type 5	85.80%	98.77%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.49%	96.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.34%	96.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.24%	98.46%
CHEMBL249	P25103	Neurokinin 1 receptor	84.42%	99.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	84.23%	86.67%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	84.01%	92.80%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.86%	97.23%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	83.59%	94.05%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.53%	95.27%
CHEMBL4801	P29466	Caspase-1	83.46%	96.85%
CHEMBL230	P35354	Cyclooxygenase-2	83.08%	89.63%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.56%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.49%	89.33%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	82.44%	88.81%
CHEMBL2474	P53582	Methionine aminopeptidase 1	82.37%	97.09%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.33%	99.00%
CHEMBL5028	O14672	ADAM10	82.26%	97.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.26%	92.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.25%	90.71%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	82.06%	88.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.98%	95.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.55%	92.88%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.27%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.85%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.66%	95.50%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.63%	96.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.14%	89.62%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.08%	98.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101290466
• LOTUS: LTS0123510
• wikiData: Q105141341