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 | C39H54N8O8 |
| Molecular Weight | 762.90 g/mol |
| Exact Mass | 762.4064 Da |
| InChI |
InChI=1S/C39H54N8O8/c1-21(2)32-38(54)43-24(6)34(50)44-29(20-30(48)26-15-10-11-16-27(26)40)36(52)41-18-12-17-31(49)42-23(5)35(51)46-33(22(3)4)39(55)45-28(37(53)47-32)19-25-13-8-7-9-14-25/h7-11,13-16,21-24,28-29,32-33H,12,17-20,40H2,1-6H3,(H,41,52)(H,42,49)(H,43,54)(H,44,50)(H,45,55)(H,46,51)(H,47,53)/t23-,24-,28+,29?,32-,33-/m1/s1
|
| InChIKey |
UWAZAJWYJQHXPD-NTVGNOJHSA-N
|
| SMILES |
CC(C)[C@@H]1C(=O)N[C@H](C)C(=O)NC(CC(=O)C2=C(C=CC=C2)N)C(=O)NCCCC(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N1
|
| Number of Atoms | 109 |
| Number of H-Bond Acceptors | 16 |
| Number of H-Bond Donors | 8 |
| Atoms in the Largest π-System | 9 |
| XLogP | 3.4 |
