Amphibactin S

Details

• Internal ID: f4f2134e-a679-4df8-bb6c-7972b362738e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[5-[acetyl(hydroxy)amino]-2-[[(Z)-tetradec-7-enoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• InChI: InChI=1S/C38H67N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-22-34(50)39-30(19-16-23-43(56)27(2)47)35(51)40-31(20-17-24-44(57)28(3)48)36(52)42-33(26-46)37(53)41-32(38(54)55)21-18-25-45(58)29(4)49/h10-11,30-33,46,56-58H,5-9,12-26H2,1-4H3,(H,39,50)(H,40,51)(H,41,53)(H,42,52)(H,54,55)/b11-10-
• InChI Key: QBAAWVRZTJMDSW-KHPPLWFESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₇N₇O₁₃
• Molecular Weight: 830.00 g/mol
• Exact Mass: 829.47968522 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 1.10

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
CHEMBL3060	Q9Y345	Glycine transporter 2	99.67%	99.17%
CHEMBL2581	P07339	Cathepsin D	99.24%	98.95%
CHEMBL236	P41143	Delta opioid receptor	96.88%	99.35%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.48%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.46%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	95.34%	89.63%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	94.99%	97.34%
CHEMBL221	P23219	Cyclooxygenase-1	93.83%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.66%	97.29%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.01%	93.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.76%	93.00%
CHEMBL3629	P68400	Casein kinase II alpha	91.54%	98.89%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.96%	91.81%
CHEMBL340	P08684	Cytochrome P450 3A4	89.30%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.71%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.87%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.44%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.42%	96.90%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.42%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.34%	96.09%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.30%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	87.18%	97.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.08%	98.33%
CHEMBL2514	O95665	Neurotensin receptor 2	86.89%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	86.60%	90.20%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.37%	96.47%
CHEMBL256	P0DMS8	Adenosine A3 receptor	86.24%	95.93%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.27%	95.17%
CHEMBL2424	Q04760	Glyoxalase I	83.52%	91.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.73%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.92%	89.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.72%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.18%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.10%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.69%	92.29%
CHEMBL5255	O00206	Toll-like receptor 4	80.30%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584315
• LOTUS: LTS0194009
• wikiData: Q77310202