Lystabactin A

Details

• Internal ID: fcd78aff-1b08-4473-8aa9-8f635d599760
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(3S,4S)-4-amino-8-[(2,3-dihydroxybenzoyl)amino]-3-hydroxyoctanoyl]amino]-3-hydroxypropanoyl]amino]-5-[formyl(hydroxy)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid
• InChI: InChI=1S/C34H53N9O16/c35-20(7-1-2-11-37-30(52)19-6-3-10-25(47)29(19)51)26(48)15-28(50)38-24(16-44)33(55)39-21(8-4-12-42(58)17-45)31(53)41-23(14-27(36)49)32(54)40-22(34(56)57)9-5-13-43(59)18-46/h3,6,10,17-18,20-24,26,44,47-48,51,58-59H,1-2,4-5,7-9,11-16,35H2,(H2,36,49)(H,37,52)(H,38,50)(H,39,55)(H,40,54)(H,41,53)(H,56,57)/t20-,21-,22-,23+,24+,26-/m0/s1
• InChI Key: CBMIIXONCOLGBW-CXBWMIOTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₃N₉O₁₆
• Molecular Weight: 843.80 g/mol
• Exact Mass: 843.36102664 g/mol
• Topological Polar Surface Area (TPSA): 414.00 Ų
• XlogP: -7.00

Synonyms

• RefChem:154791
• CHEBI:215304
• (2S)-2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(3S,4S)-4-amino-8-[(2,3-dihydroxybenzoyl)amino]-3-hydroxyoctanoyl]amino]-3-hydroxypropanoyl]amino]-5-[ormyl(hydroxy)amino]pentanoyl]amino]-4-oxobutanoyl]amino]-5-[ormyl(hydroxy)amino]pentanoic acid

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	99.69%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	98.69%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.73%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.65%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.09%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.62%	93.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.03%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.64%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	91.48%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.23%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	90.28%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	88.88%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.79%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.23%	99.15%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.99%	95.00%
CHEMBL3891	P07384	Calpain 1	86.47%	93.04%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.88%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.47%	93.00%
CHEMBL2535	P11166	Glucose transporter	85.34%	98.75%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.32%	93.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	84.41%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	83.78%	90.17%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	83.42%	82.86%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.23%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.14%	90.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.88%	98.33%
CHEMBL5028	O14672	ADAM10	82.49%	97.50%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.40%	89.33%
CHEMBL236	P41143	Delta opioid receptor	82.17%	99.35%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.00%	83.10%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.48%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71665700
• LOTUS: LTS0178418
• wikiData: Q77562614