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
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)49-35(24(3)4)41(56)46-27(7)38(53)48-33(21-29-22-44-31-17-12-11-16-30(29)31)39(54)43-19-13-18-34(51)45-26(6)37(52)47-32/h8-12,14-17,22-27,32-33,35-36,44H,13,18-21H2,1-7H3,(H,43,54)(H,45,51)(H,46,56)(H,47,52)(H,48,53)(H,49,57)(H,50,55)/t25?,26-,27-,32-,33-,35-,36?/m1/s1
|
| InChIKey |
RNRKXZONWZECJH-FYALEGJASA-N
|
| SMILES |
CC(C)C[C@@H]1C(=O)NC(C(C)C2=CC=CC=C2)C(=O)N[C@H](C(C)C)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)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 |
