precolibactin B

Details

• Internal ID: 00c20274-cdef-41d7-9263-65bba6849fac
• Taxonomy: Organoheterocyclic compounds > Pyrrolopyridines
• IUPAC Name: 2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic acid
• InChI: InChI=1S/C36H52N6O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-29(44)39-25(20-28(37)43)33(46)38-23(2)15-16-27-32-24(36(17-18-36)41-34(32)47)19-31(45)42(27)21-30-40-26(22-50-30)35(48)49/h19,22-23,25H,3-18,20-21H2,1-2H3,(H2,37,43)(H,38,46)(H,39,44)(H,41,47)(H,48,49)/t23-,25+/m0/s1
• InChI Key: CYECZFOLZAKWQB-UKILVPOCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₂N₆O₇S
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.36181919 g/mol
• Topological Polar Surface Area (TPSA): 229.00 Ų
• XlogP: 4.10

Synonyms

• Precolibactin-712
• 2-((4'-((S)-3-((R)-4-amino-4-oxo-2-tetradecanamidobutanamido)butyl)-3',6'-dioxo-2',3'-dihydrospiro[cyclopropane-1,1'-pyrrolo[3,4-c]pyridin]-5'(6'H)-yl)methyl)thiazole-4-carboxylic acid
• CHEBI:206393
• 2-[[4-[(3S)-3-[[(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]butyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-1,3-thiazole-4-carboxylic 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
CHEMBL230	P35354	Cyclooxygenase-2	99.88%	89.63%
CHEMBL2581	P07339	Cathepsin D	99.61%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.26%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.13%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.53%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	97.33%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.47%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.21%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.07%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.85%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.41%	93.03%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.21%	92.29%
CHEMBL221	P23219	Cyclooxygenase-1	92.53%	90.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.94%	92.08%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.87%	95.34%
CHEMBL3891	P07384	Calpain 1	89.79%	93.04%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.55%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.49%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.41%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.11%	96.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.95%	96.90%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.66%	91.81%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.40%	89.34%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.82%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.73%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.12%	82.69%
CHEMBL1781	P11387	DNA topoisomerase I	83.55%	97.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.73%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.30%	96.00%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	82.07%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 121232601
• LOTUS: LTS0074865
• wikiData: Q77483129