[(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tridecanoate

Details

• Internal ID: 8234fc1d-7c8e-4aff-b496-41ff2d7869ee
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: [(3S,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tridecanoate
• InChI: InChI=1S/C30H54N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-25(34)40-22-17-18-23(29(37)31-20-22)32-30(38)28(39-4)27(36)26(35)24(33)19-16-21(2)3/h16,19,21-24,26-28,33,35-36H,5-15,17-18,20H2,1-4H3,(H,31,37)(H,32,38)/b19-16+/t22-,23-,24+,26-,27+,28+/m0/s1
• InChI Key: PDMKXMFREFJPRT-LEWGKPCESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₄N₂O₈
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.38801669 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 5.30

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2474	P53582	Methionine aminopeptidase 1	700 nM	IC50	via Super-PRED
CHEMBL3922	P50579	Methionine aminopeptidase 2	400 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.56%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	96.61%	92.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.36%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.79%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.37%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.32%	97.29%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.78%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	91.53%	92.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.14%	93.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.14%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.37%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.30%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.61%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	89.45%	98.59%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.97%	94.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.09%	91.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.81%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.07%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.99%	85.14%
CHEMBL4302	P08183	P-glycoprotein 1	85.96%	92.98%
CHEMBL299	P17252	Protein kinase C alpha	85.71%	98.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.06%	91.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.70%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.56%	93.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.55%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.19%	99.23%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.91%	96.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.77%	91.81%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.43%	96.38%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.00%	89.34%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.88%	96.25%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.72%	93.10%
CHEMBL2996	Q05655	Protein kinase C delta	80.63%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.36%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.28%	95.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.24%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21672093
• LOTUS: LTS0215190
• wikiData: Q105275957