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/c1-22(2)33-39(54)45-26(7)36(51)46-31(20-28-21-43-30-17-12-11-16-29(28)30)38(53)42-19-13-18-32(50)44-25(6)37(52)47-34(23(3)4)40(55)49-35(41(56)48-33)24(5)27-14-9-8-10-15-27/h8-12,14-17,21-26,31,33-35,43H,13,18-20H2,1-7H3,(H,42,53)(H,44,50)(H,45,54)(H,46,51)(H,47,52)(H,48,56)(H,49,55)/t24?,25-,26-,31-,33-,34-,35?/m1/s1
|
| InChIKey |
NZNSTOHSZZLSNP-VWSUSBMPSA-N
|
| SMILES |
CC(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)NCCCC(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NC(C(C)C4=CC=CC=C4)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 | 4.1 |
