[(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate

Details

• Internal ID: 6b7a6294-4be8-4978-a52e-025097157c9d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: [(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate
• SMILES (Canonical): CCCCCCCC(C)CC=C(C)C=CC(=O)C(C)CCC1C(C(=O)NC(=C)C(=O)NCC(C(=O)NC(C(=O)O1)CC(C(=O)N)OS(=O)(=O)O)C)C
• SMILES (Isomeric): CCCCCCC[C@@H](C)C/C=C(\C)/C=C/C(=O)[C@@H](C)CC[C@H]1[C@H](C(=O)NC(=C)C(=O)NC[C@H](C(=O)N[C@@H](C(=O)O1)C[C@@H](C(=O)N)OS(=O)(=O)O)C)C
• InChI: InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/b18-16+,23-15+/t22-,24+,25-,26-,28-,30+,31+/m1/s1
• InChI Key: XLDIAUNLPWGNHO-SEUASVQTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈N₄O₁₁S
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.38227985 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: 5.40

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.40%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.85%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.73%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.52%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.51%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.05%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.61%	97.25%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.50%	91.81%
CHEMBL299	P17252	Protein kinase C alpha	94.54%	98.03%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	93.88%	90.24%
CHEMBL1937	Q92769	Histone deacetylase 2	93.19%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.50%	88.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.37%	89.34%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	92.32%	92.88%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.04%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.93%	94.66%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.52%	92.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.49%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.10%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	89.98%	83.82%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.06%	91.03%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.89%	95.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.76%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.09%	99.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.06%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.81%	93.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.55%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.05%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.38%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	86.15%	92.97%
CHEMBL1829	O15379	Histone deacetylase 3	85.49%	95.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.70%	95.83%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.37%	85.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.24%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.61%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	82.94%	98.59%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.92%	97.64%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.51%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.41%	93.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.14%	96.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.79%	92.86%
CHEMBL340	P08684	Cytochrome P450 3A4	81.72%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.48%	96.90%
CHEMBL3837	P07711	Cathepsin L	81.19%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	81.08%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.92%	92.68%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	80.75%	98.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.59%	97.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.54%	91.24%
CHEMBL325	Q13547	Histone deacetylase 1	80.42%	95.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162972112
• LOTUS: LTS0130454
• wikiData: Q105329898