Nocobactin NA 10152B

Details

• Internal ID: b2ae56c4-ebdc-40e9-9943-0616d5a61ccd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: [(2R,3S)-1-[[(3R)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxododecan-3-yl] (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate
• InChI: InChI=1S/C38H57N5O10/c1-5-6-7-8-9-10-11-22-32(25(2)34(46)39-29-19-14-17-24-43(51)37(29)48)53-38(49)30(20-15-16-23-42(50)27(4)44)40-35(47)33-26(3)52-36(41-33)28-18-12-13-21-31(28)45/h12-13,18,21,25,29-30,32,45,50-51H,5-11,14-17,19-20,22-24H2,1-4H3,(H,39,46)(H,40,47)/t25-,29-,30+,32+/m1/s1
• InChI Key: TUZBABROGPEBNJ-OXYYHEDDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₇N₅O₁₀
• Molecular Weight: 743.90 g/mol
• Exact Mass: 743.41054303 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 6.00

Synonyms

• [(2R,3S)-1-[[(3R)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxododecan-3-yl] (2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate
• ((2R,3S)-1-(((3R)-1-hydroxy-2-oxoazepan-3-yl)amino)-2-methyl-1-oxododecan-3-yl) (2S)-6-(acetyl(hydroxy)amino)-2-((2-(2-hydroxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl)amino)hexanoate
• (2R,3S)-N-((3R)-1-Hydroxy-2-oxoazepan-3-yl)-3-(((2S)-2-((hydroxy(2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl)methylidene)amino)-6-(N-hydroxyacetamido)hexanoyl)oxy)-2-methyldodecanimidate
• (2R,3S)-N-[(3R)-1-Hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[2-(2-hydroxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyacetamido)hexanoyl]oxy}-2-methyldodecanimidate
• RefChem:166313
• CHEBI:222184

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
CHEMBL2581	P07339	Cathepsin D	99.71%	98.95%
CHEMBL240	Q12809	HERG	99.03%	89.76%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.62%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.79%	99.23%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.06%	98.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.97%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.07%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.05%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.37%	93.10%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.30%	82.69%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.23%	91.81%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.03%	90.71%
CHEMBL3524	P56524	Histone deacetylase 4	90.97%	92.97%
CHEMBL5028	O14672	ADAM10	89.78%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	89.48%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.11%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.88%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.21%	93.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.82%	100.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.91%	87.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.73%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.58%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.12%	95.89%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.06%	95.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.82%	96.90%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.41%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720667
• LOTUS: LTS0196085
• wikiData: Q105265129