Discovery of unguisin J, a new cyclic peptide from Aspergillus heteromorphus CBS 117.55, and phylogeny-based bioinformatic analysis of UngA NRPS domains

Sharmila Neupane, Marcelo Rodrigues de Amorim and Elizabeth Skellam
Beilstein J. Org. Chem. 2024, 20, 321–330. https://doi.org/10.3762/bjoc.20.32
Back To Structures
Chemical structure C<sub>42</sub>H<sub>58</sub>N<sub>8</sub>O<sub>7</sub>

Downloads

Download Molfile Download CDXML

Links

Show this compound on PubChem

Extracted from

Figure 1

Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C42H58N8O7
Molecular Weight 786.96 g/mol
Exact Mass 786.4429 Da
InChI
InChI=1S/C42H58N8O7/c1-23(2)20-32-40(55)50-36(25(5)28-14-9-8-10-15-28)42(57)46-27(7)37(52)47-33(21-29-22-44-31-17-12-11-16-30(29)31)39(54)43-19-13-18-34(51)45-26(6)38(53)49-35(24(3)4)41(56)48-32/h8-12,14-17,22-27,32-33,35-36,44H,13,18-21H2,1-7H3,(H,43,54)(H,45,51)(H,46,57)(H,47,52)(H,48,56)(H,49,53)(H,50,55)/t25-,26-,27-,32+,33-,35-,36-/m1/s1
InChIKey
PSSQCOUXOYAUJC-FDJJFXKUSA-N
SMILES
CC(C)C[C@H]1C(=O)N[C@]([H])([C@H](C)C2=CC=CC=C2)C(=O)N[C@H](C)C(=O)N[C@H](CC3=CNC4=C3C=CC=C4)C(=O)NCCCC(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)N1
Number of Atoms 115
Number of H-Bond Acceptors 15
Number of H-Bond Donors 8
Atoms in the Largest π-System 9
XLogP 4.9
Back To Structures
Zoomed SVG