Leucinostatin H

Details

• Internal ID: cd929976-c44a-4486-ac37-d9a71b482873
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-(5-aminooxypentan-2-ylamino)-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
• 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)CCCON)C
• SMILES (Isomeric): CC[C@@H](C)/C=C/C(=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)CCCON)C
• InChI: InChI=1S/C57H103N11O12/c1-19-36(10)22-23-44(70)68-31-37(11)30-42(68)50(75)62-39(27-32(2)3)48(73)64-45(46(71)35(8)9)51(76)66-56(15,16)53(78)63-40(28-33(4)5)47(72)61-41(29-34(6)7)49(74)65-57(17,18)54(79)67-55(13,14)52(77)59-25-24-43(69)60-38(12)21-20-26-80-58/h22-23,32-42,45-46,71H,19-21,24-31,58H2,1-18H3,(H,59,77)(H,60,69)(H,61,72)(H,62,75)(H,63,78)(H,64,73)(H,65,74)(H,66,76)(H,67,79)/b23-22+/t36-,37?,38?,39?,40?,41?,42?,45?,46?/m1/s1
• InChI Key: BAYBYMBPRYTYMY-JNSBAATBSA-N
• Popularity: 1 reference 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): 338.00 Ų
• XlogP: 4.80

Synonyms

• Paecilotoxin H
• 109539-58-4
• Leucinostatin A, 2-L-leucine, N9-oxide
• N-(1-(aminooxy)-26-(1-hydroxy-2-methylpropyl)-17,20-diisobutyl-4,11,11,14,14,23,23,31-octamethyl-6,10,13,16,19,22,25,28-octaoxo-5,9,12,15,18,21,24,27-octaazadotriacontan-29-yl)-4-methyl-1-((R,E)-4-methylhex-2-enoyl)pyrrolidine-2-carboxamide
• DTXSID001347954
• Leucinostatin A, 2-L-leucine, N9-oxide ; Paecilotoxin H

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	99.91%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.08%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.75%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.24%	98.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	97.11%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.99%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	96.40%	98.03%
CHEMBL2514	O95665	Neurotensin receptor 2	96.03%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.47%	98.05%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.33%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	95.29%	100.00%
CHEMBL4072	P07858	Cathepsin B	94.83%	93.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.79%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.77%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.58%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	94.20%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL4801	P29466	Caspase-1	93.91%	96.85%
CHEMBL230	P35354	Cyclooxygenase-2	92.86%	89.63%
CHEMBL236	P41143	Delta opioid receptor	92.64%	99.35%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.57%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.25%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.99%	96.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	90.95%	96.25%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.66%	98.94%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.29%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	89.98%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	89.57%	95.93%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	89.24%	95.52%
CHEMBL4123	P30989	Neurotensin receptor 1	89.21%	96.67%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	89.19%	95.27%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.17%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.11%	96.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.00%	85.31%
CHEMBL340	P08684	Cytochrome P450 3A4	88.52%	91.19%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.46%	95.58%
CHEMBL3776	Q14790	Caspase-8	88.42%	97.06%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	88.21%	97.50%
CHEMBL283	P08254	Matrix metalloproteinase 3	87.97%	97.29%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.81%	94.66%
CHEMBL237	P41145	Kappa opioid receptor	87.77%	98.10%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	87.77%	96.28%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	87.57%	94.05%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.43%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.20%	96.90%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.54%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.51%	100.00%
CHEMBL202	P00374	Dihydrofolate reductase	86.23%	89.92%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.93%	89.34%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.67%	98.75%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	85.27%	98.24%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.76%	97.47%
CHEMBL4015	P41597	C-C chemokine receptor type 2	84.48%	98.57%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.43%	95.34%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	84.30%	92.38%
CHEMBL255	P29275	Adenosine A2b receptor	83.96%	98.59%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.83%	91.03%
CHEMBL5028	O14672	ADAM10	83.78%	97.50%
CHEMBL206	P03372	Estrogen receptor alpha	83.71%	97.64%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.21%	92.88%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.18%	96.67%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.13%	92.26%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.61%	91.24%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	82.61%	96.67%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.34%	94.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.33%	83.10%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.15%	97.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.98%	95.36%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.98%	89.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.97%	82.38%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	81.86%	87.16%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.75%	99.23%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	81.70%	92.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.63%	96.77%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.52%	91.81%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.09%	99.00%
CHEMBL3176	O43603	Galanin receptor 2	80.88%	98.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.73%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.58%	93.10%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	80.24%	98.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.11%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6450521
• LOTUS: LTS0070575
• wikiData: Q105100426