Aeruginosin 89B

Details

• Internal ID: 80c73689-2e5b-4e36-b92a-71411a8857da
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: [4-[(2R)-3-[[(2R)-1-[(2S,3aS,6R,7aS)-2-[[(2S,3R)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate
• SMILES (Canonical): CC(C)CC(C(=O)N1C2CC(CCC2CC1C(=O)NC3CCCN(C3O)C(=N)N)O)NC(=O)C(CC4=CC(=C(C=C4)OS(=O)(=O)O)Cl)O
• SMILES (Isomeric): CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)N[C@@H]3CCCN([C@H]3O)C(=N)N)O)NC(=O)[C@@H](CC4=CC(=C(C=C4)OS(=O)(=O)O)Cl)O
• InChI: InChI=1S/C30H45ClN6O10S/c1-15(2)10-21(35-27(41)24(39)12-16-5-8-25(19(31)11-16)47-48(44,45)46)29(43)37-22-14-18(38)7-6-17(22)13-23(37)26(40)34-20-4-3-9-36(28(20)42)30(32)33/h5,8,11,15,17-18,20-24,28,38-39,42H,3-4,6-7,9-10,12-14H2,1-2H3,(H3,32,33)(H,34,40)(H,35,41)(H,44,45,46)/t17-,18+,20+,21+,22-,23-,24+,28-/m0/s1
• InChI Key: HGPSINCIELURHW-QJQJWWQCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₅ClN₆O₁₀S
• Molecular Weight: 717.20 g/mol
• Exact Mass: 716.2606405 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 1.50

Synonyms

• DTXSID201335191
• 249298-28-0

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
CHEMBL3837	P07711	Cathepsin L	99.35%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.39%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	97.50%	90.17%
CHEMBL1801	P00747	Plasminogen	96.38%	92.44%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.13%	98.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.02%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	95.63%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.53%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.05%	90.71%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.00%	96.03%
CHEMBL238	Q01959	Dopamine transporter	93.16%	95.88%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	93.16%	91.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.09%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.97%	96.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.79%	96.90%
CHEMBL5203	P33316	dUTP pyrophosphatase	92.36%	99.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.88%	95.58%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.81%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.42%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.22%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.72%	97.21%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.50%	95.34%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.38%	92.29%
CHEMBL205	P00918	Carbonic anhydrase II	90.03%	98.44%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.81%	96.67%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	89.72%	95.52%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.49%	97.09%
CHEMBL5028	O14672	ADAM10	89.12%	97.50%
CHEMBL4208	P20618	Proteasome component C5	89.09%	90.00%
CHEMBL2514	O95665	Neurotensin receptor 2	88.80%	100.00%
CHEMBL3202	P48147	Prolyl endopeptidase	88.55%	90.65%
CHEMBL3384	Q16512	Protein kinase N1	87.75%	80.71%
CHEMBL259	P32245	Melanocortin receptor 4	87.13%	95.38%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.33%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	85.92%	98.10%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.78%	97.64%
CHEMBL3474	P14555	Phospholipase A2 group IIA	85.30%	94.05%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.86%	96.21%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.74%	90.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.50%	94.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.34%	96.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.81%	93.03%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	83.04%	95.61%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.71%	93.10%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.68%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.60%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.52%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.47%	96.38%
CHEMBL3729	P22748	Carbonic anhydrase IV	81.82%	99.23%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.61%	94.66%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	81.56%	92.86%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.52%	98.75%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.32%	96.28%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.78%	90.08%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	80.49%	92.38%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.28%	95.48%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.06%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10723551
• LOTUS: LTS0135687
• wikiData: Q105311930