2-[3-[[2-[[2-[[2-[[2-[[2-[[3-hydroxy-4-methyl-2-[[4-methyl-2-[[4-methyl-1-(4-methylhex-2-enoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-N,N-dimethylpropan-1-amine oxide

Details

• Internal ID: ef7d4c86-fadc-4131-9bbd-23134e0b01bb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[3-[[2-[[2-[[2-[[2-[[2-[[3-hydroxy-4-methyl-2-[[4-methyl-2-[[4-methyl-1-(4-methylhex-2-enoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-N,N-dimethylpropan-1-amine oxide
• SMILES (Canonical): CCC(C)C=CC(=O)N1CC(CC1C(=O)NC(CC(C)C)C(=O)NC(C(C(C)C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)C[N+](C)(C)[O-])C
• SMILES (Isomeric): CCC(C)C=CC(=O)N1CC(CC1C(=O)NC(CC(C)C)C(=O)NC(C(C(C)C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)C[N+](C)(C)[O-])C
• InChI: InChI=1S/C57H103N11O12/c1-21-36(10)22-23-44(70)67-30-37(11)29-42(67)50(75)61-39(26-32(2)3)48(73)63-45(46(71)35(8)9)51(76)65-56(15,16)53(78)62-40(27-33(4)5)47(72)60-41(28-34(6)7)49(74)64-57(17,18)54(79)66-55(13,14)52(77)58-25-24-43(69)59-38(12)31-68(19,20)80/h22-23,32-42,45-46,71H,21,24-31H2,1-20H3,(H,58,77)(H,59,69)(H,60,72)(H,61,75)(H,62,78)(H,63,73)(H,64,74)(H,65,76)(H,66,79)
• InChI Key: YSPNHJIQHQTTOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₃N₁₁O₁₂
• Molecular Weight: 1134.50 g/mol
• Exact Mass: 1133.77876776 g/mol
• Topological Polar Surface Area (TPSA): 321.00 Ų
• XlogP: 4.40

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
CHEMBL3837	P07711	Cathepsin L	99.92%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.81%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.83%	97.25%
CHEMBL4072	P07858	Cathepsin B	98.32%	93.67%
CHEMBL4801	P29466	Caspase-1	97.91%	96.85%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	97.62%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.35%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.24%	98.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	96.76%	95.71%
CHEMBL230	P35354	Cyclooxygenase-2	95.75%	89.63%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.64%	97.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.49%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	95.42%	90.17%
CHEMBL2514	O95665	Neurotensin receptor 2	95.07%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	94.89%	98.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.75%	99.17%
CHEMBL283	P08254	Matrix metalloproteinase 3	93.97%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.59%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.39%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	93.08%	97.64%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	92.78%	94.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.81%	96.47%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.64%	97.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.35%	93.10%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.87%	92.86%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.81%	91.24%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.75%	98.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.54%	97.29%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.02%	97.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.68%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.48%	96.95%
CHEMBL301	P24941	Cyclin-dependent kinase 2	89.28%	91.23%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	88.78%	95.27%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.69%	89.34%
CHEMBL255	P29275	Adenosine A2b receptor	88.56%	98.59%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.51%	83.10%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.26%	96.90%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.15%	95.36%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.71%	96.28%
CHEMBL3468	P55210	Caspase-7	87.67%	95.68%
CHEMBL3776	Q14790	Caspase-8	87.14%	97.06%
CHEMBL226	P30542	Adenosine A1 receptor	87.08%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.52%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	86.36%	91.19%
CHEMBL4123	P30989	Neurotensin receptor 1	86.00%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.88%	96.00%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	85.84%	81.88%
CHEMBL202	P00374	Dihydrofolate reductase	85.68%	89.92%
CHEMBL237	P41145	Kappa opioid receptor	85.47%	98.10%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	85.43%	92.38%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.16%	96.31%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.09%	96.77%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.79%	97.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.65%	92.12%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	84.64%	95.52%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.53%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.34%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.31%	97.79%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.95%	96.67%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.88%	89.05%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.87%	94.66%
CHEMBL4015	P41597	C-C chemokine receptor type 2	83.80%	98.57%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.64%	92.26%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.60%	98.75%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.32%	94.00%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.23%	99.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.13%	89.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.07%	96.25%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	82.72%	93.85%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.02%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.99%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	81.81%	98.89%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	81.72%	92.80%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.67%	89.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.58%	85.31%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.56%	92.29%
CHEMBL4805	Q99572	P2X purinoceptor 7	81.48%	97.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.42%	91.03%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	81.35%	87.16%
CHEMBL236	P41143	Delta opioid receptor	81.15%	99.35%
CHEMBL220	P22303	Acetylcholinesterase	81.13%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.87%	90.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.73%	94.33%
CHEMBL5028	O14672	ADAM10	80.33%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192695
• LOTUS: LTS0094199
• wikiData: Q104202039