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 | C41H56N8O7 |
| Molecular Weight | 772.93 g/mol |
| Exact Mass | 772.4272 Da |
| InChI |
InChI=1S/C41H56N8O7/c1-23(2)19-31-40(55)47-32(20-27-13-8-7-9-14-27)39(54)45-26(6)36(51)46-33(21-28-22-43-30-16-11-10-15-29(28)30)38(53)42-18-12-17-34(50)44-25(5)37(52)49-35(24(3)4)41(56)48-31/h7-11,13-16,22-26,31-33,35,43H,12,17-21H2,1-6H3,(H,42,53)(H,44,50)(H,45,54)(H,46,51)(H,47,55)(H,48,56)(H,49,52)/t25-,26-,31+,32-,33-,35-/m1/s1
|
| InChIKey |
VPLWAGASBYGMET-ILOYPWACSA-N
|
| SMILES |
CC(C)C[C@H]1C(=O)N[C@H](CC2=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 | 112 |
| Number of H-Bond Acceptors | 15 |
| Number of H-Bond Donors | 8 |
| Atoms in the Largest π-System | 9 |
| XLogP | 4.6 |
