Fimsbactin D

Details

• Internal ID: 795f72cb-2793-4725-9d96-27f44e77818e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
• IUPAC Name: [(2S)-3-(3-acetamidopropylamino)-2-[[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-oxopropyl] 2,3-dihydroxybenzoate
• SMILES (Canonical): CC(=O)NCCCNC(=O)C(COC(=O)C1=C(C(=CC=C1)O)O)NC(=O)C2COC(=N2)C3=C(C(=CC=C3)O)O
• SMILES (Isomeric): CC(=O)NCCCNC(=O)[C@H](COC(=O)C1=C(C(=CC=C1)O)O)NC(=O)[C@@H]2COC(=N2)C3=C(C(=CC=C3)O)O
• InChI: InChI=1S/C25H28N4O10/c1-13(30)26-9-4-10-27-22(35)16(12-39-25(37)15-6-3-8-19(32)21(15)34)28-23(36)17-11-38-24(29-17)14-5-2-7-18(31)20(14)33/h2-3,5-8,16-17,31-34H,4,9-12H2,1H3,(H,26,30)(H,27,35)(H,28,36)/t16-,17-/m0/s1
• InChI Key: AIGALQWZVLEUFI-IRXDYDNUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈N₄O₁₀
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.18054310 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 0.70

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
CHEMBL2581	P07339	Cathepsin D	99.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.02%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.18%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.15%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.12%	99.17%
CHEMBL3891	P07384	Calpain 1	89.49%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.91%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.22%	95.17%
CHEMBL5028	O14672	ADAM10	88.01%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.05%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.18%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.43%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.34%	94.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.28%	98.05%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.58%	98.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.93%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.21%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.10%	90.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.78%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.25%	91.19%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.13%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.01%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586560
• LOTUS: LTS0178229
• wikiData: Q77508978