Compound ID | 2378

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Isopedopeptin B

Class: Antimicrobial peptide

Spectrum of activity: Gram-negative
Details of activity: Active against Acinetobacter baumannii, Escherichia coli, Klebsiella pneumoniae, and Pseudomonas aeruginosa; membrane-active agent (cytoplasmic membrane)
Description: Natural product from soil isolate Pedobacter cryoconitis strain UP508; IC50 of 56 mg/L against HepG2 cells and <0.8% haemolysis (MIC 2-32 mg/L); analogues with activity reported; a lipodepsipeptide
Institute where first reported: Department of Molecular Sciences, Uppsala BioCentrum, Swedish University of Agricultural Sciences, P.O. Box 7015, SE-750 07 Uppsala, Sweden
Year first mentioned: 2020
Development status: Experimental
Chemical structure(s):
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Molecular weight: 1117.3
Iso. SMILES: CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC(=O)O)C(C)(C)O)CC2=CC=CC=C2)CN)[C@@H](C)O)CCN)CC(C)C)CN
InChI Key: GOZGAXOHKFKVDP-GWOREKCRSA-N
Can. SMILES: CCCCCCC[C@@H]1CC(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N/C(=C/C)/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CN)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O1)C(C)(C)O
InChI: InChI=1S/C52H84N12O15/c1-8-10-11-12-16-19-31-24-39(66)56-37(26-54)47(73)59-34(22-28(3)4)45(71)58-33(20-21-53)44(70)57-32(9-2)43(69)63-41(29(5)65)49(75)62-38(27-55)48(74)60-35(23-30-17-14-13-15-18-30)46(72)64-42(52(6,7)78)50(76)61-36(25-40(67)68)51(77)79-31/h9,13-15,17-18,28-29,31,33-38,41-42,65,78H,8,10-12,16,19-27,53-55H2,1-7H3,(H,56,66)(H,57,70)(H,58,71)(H,59,73)(H,60,74)(H,61,76)(H,62,75)(H,63,69)(H,64,72)(H,67,68)/b32-9+/t29-,31-,33+,34+,35-,36+,37+,38+,41+,42-/m1/s1
External links:
PubChem link: https://pubchem.ncbi.nlm.nih.gov/compound/156582785
Citation: https://pubs.acs.org/doi/10.1021/acschembio.0c00568
Patent: WO2020046190A1

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