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

Details

• Internal ID: 18218d87-8d31-46e1-b69b-b29a22a84df5
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[1-[[(2S,3S)-1-[[1-[[2-[[1-[[1-[(2S)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(C)(C)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)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): CC[C@H](C)[C@@H](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](CCC(=O)N)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C88H151N23O24/c1-28-46(6)61(100-75(131)83(16,17)104-66(122)53(35-38-58(91)116)96-62(118)47(7)93-72(128)81(12,13)103-63(119)48(8)94-73(129)82(14,15)105-68(124)55-32-30-40-111(55)78(134)87(24,25)101-49(9)113)70(126)107-80(10,11)71(127)92-42-59(117)102-85(20,21)76(132)109-88(26,27)79(135)110-39-29-31-54(110)67(123)99-60(45(4)5)69(125)106-86(22,23)77(133)108-84(18,19)74(130)98-52(34-37-57(90)115)65(121)97-51(33-36-56(89)114)64(120)95-50(43-112)41-44(2)3/h44-48,50-55,60-61,112H,28-43H2,1-27H3,(H2,89,114)(H2,90,115)(H2,91,116)(H,92,127)(H,93,128)(H,94,129)(H,95,120)(H,96,118)(H,97,121)(H,98,130)(H,99,123)(H,100,131)(H,101,113)(H,102,117)(H,103,119)(H,104,122)(H,105,124)(H,106,125)(H,107,126)(H,108,133)(H,109,132)/t46-,47-,48-,50-,51-,52-,53-,54-,55-,60-,61-/m0/s1
• InChI Key: YXSAZMJJLKVLLL-MNLKCRSMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₈H₁₅₁N₂₃O₂₄
• Molecular Weight: 1915.30 g/mol
• Exact Mass: 1914.13023278 g/mol
• Topological Polar Surface Area (TPSA): 714.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -5.39
• 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	+	0.7688	76.88%
Caco-2	-	0.8576	85.76%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6661	66.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8442	84.42%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9652	96.52%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8641	86.41%
CYP3A4 substrate	+	0.7327	73.27%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.5261	52.61%
CYP2C9 inhibition	-	0.8902	89.02%
CYP2C19 inhibition	-	0.7642	76.42%
CYP2D6 inhibition	-	0.8894	88.94%
CYP1A2 inhibition	-	0.8981	89.81%
CYP2C8 inhibition	+	0.6610	66.10%
CYP inhibitory promiscuity	-	0.9754	97.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.8734	87.34%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6973	69.73%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5907	59.07%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5697	56.97%
Acute Oral Toxicity (c)	III	0.6627	66.27%
Estrogen receptor binding	-	0.5699	56.99%
Androgen receptor binding	+	0.7617	76.17%
Thyroid receptor binding	+	0.7675	76.75%
Glucocorticoid receptor binding	+	0.8358	83.58%
Aromatase binding	+	0.8110	81.10%
PPAR gamma	+	0.8064	80.64%
Honey bee toxicity	-	0.7488	74.88%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5524	55.24%
Fish aquatic toxicity	-	0.6701	67.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.79%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.64%	96.61%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.89%	98.94%
CHEMBL220	P22303	Acetylcholinesterase	98.86%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.83%	98.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.28%	94.66%
CHEMBL1914	P06276	Butyrylcholinesterase	98.08%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.82%	96.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.31%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.18%	93.56%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	96.95%	92.38%
CHEMBL2514	O95665	Neurotensin receptor 2	96.94%	100.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	96.40%	87.16%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	96.32%	99.77%
CHEMBL340	P08684	Cytochrome P450 3A4	96.29%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.23%	95.17%
CHEMBL321	P14780	Matrix metalloproteinase 9	95.93%	92.12%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.74%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.63%	97.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.55%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.34%	98.05%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.02%	98.24%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	94.29%	97.43%
CHEMBL236	P41143	Delta opioid receptor	94.22%	99.35%
CHEMBL283	P08254	Matrix metalloproteinase 3	94.02%	97.29%
CHEMBL4123	P30989	Neurotensin receptor 1	94.00%	96.67%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.97%	96.03%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.63%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.43%	97.14%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	93.32%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	93.26%	95.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.12%	100.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	93.00%	96.28%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	92.89%	97.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.75%	94.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.61%	88.42%
CHEMBL230	P35354	Cyclooxygenase-2	92.36%	89.63%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.32%	82.69%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.24%	97.64%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	92.14%	83.14%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.98%	97.23%
CHEMBL206	P03372	Estrogen receptor alpha	91.53%	97.64%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.21%	97.29%
CHEMBL3176	O43603	Galanin receptor 2	91.07%	98.89%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	90.98%	97.50%
CHEMBL332	P03956	Matrix metalloproteinase-1	90.86%	94.50%
CHEMBL2664	P23526	Adenosylhomocysteinase	90.22%	86.67%
CHEMBL1873	P00750	Tissue-type plasminogen activator	88.88%	93.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.48%	92.86%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.36%	83.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.25%	93.00%
CHEMBL3018	Q9Y5Y6	Matriptase	88.23%	98.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.21%	97.50%
CHEMBL4801	P29466	Caspase-1	87.93%	96.85%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.80%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	87.59%	98.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.55%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.51%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.46%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.23%	96.90%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	86.46%	88.81%
CHEMBL1075317	P61964	WD repeat-containing protein 5	86.10%	96.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	86.06%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.76%	89.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.60%	98.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.53%	92.88%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.38%	98.46%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.08%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.95%	94.45%
CHEMBL249	P25103	Neurokinin 1 receptor	84.95%	99.17%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	84.86%	95.36%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.81%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.79%	90.17%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	84.71%	94.05%
CHEMBL3776	Q14790	Caspase-8	84.16%	97.06%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.00%	96.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.71%	97.21%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.60%	95.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.97%	96.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.85%	90.71%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.77%	95.27%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	82.77%	93.90%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.30%	82.38%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.03%	97.56%
CHEMBL274	P51681	C-C chemokine receptor type 5	81.95%	98.77%
CHEMBL5028	O14672	ADAM10	81.87%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.61%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.59%	89.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.38%	90.08%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.94%	96.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.67%	93.04%
CHEMBL3691	Q13822	Autotaxin	80.58%	96.39%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.52%	99.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	80.33%	95.52%

Plants that contains it

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Cross-Links

• PubChem: 101639445
• LOTUS: LTS0116731
• wikiData: Q105368106