Xentrivalpeptide A
AlkaPlorer ID: AK058712
Synonym: None
IUPAC Name: (2S)-N-[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
Structure
SMILES: CC(C)[C@@H]1N=C(O)[C@H](C(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)CC2=CC=CC=C2)C(C)C)[C@@H](C)OC1=O
InChI: InChI=1S/C46H65N7O9/c1-25(2)35(48-34(54)24-31-19-14-11-15-20-31)41(56)52-39-29(9)62-46(61)38(28(7)8)51-43(58)37(27(5)6)50-42(57)36(26(3)4)49-40(55)33-21-16-22-53(33)45(60)32(47-44(39)59)23-30-17-12-10-13-18-30/h10-15,17-20,25-29,32-33,35-39H,16,21-24H2,1-9H3,(H,47,59)(H,48,54)(H,49,55)(H,50,57)(H,51,58)(H,52,56)/t29-,32-,33+,35+,36+,37+,38+,39+/m1/s1
InChIKey: NPXHCDVDSCUWFX-WAIWDIJASA-N
Reference
Xentrivalpeptides A–Q: Depsipeptide Diversification in <i>Xenorhabdus</i>
PubChem CID: 71451247
LOTUS: LTS0161734
{NPAtlas: NPA019404
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Xenorhabdus sp. | Xenorhabdus | Morganellaceae | Enterobacterales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 860.0660000000001
TPSA？: 242.14999999999992
MolLogP？: 6.982700000000008
Number of H-Donors: 6
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | Bacillus subtilis | Activity | None | None | 10.1021/np300279g |
| Enterococcus faecalis | Enterococcus faecalis | Activity | None | None | 10.1021/np300279g |
| Escherichia coli | Escherichia coli | Activity | None | None | 10.1021/np300279g |
| Galleria mellonella | Galleria mellonella | Activity | None | None | 10.1021/np300279g |
| Homo sapiens | HL-60 | Activity | None | None | 10.1021/np300279g |
| Micrococcus luteus | Micrococcus luteus | Activity | None | None | 10.1021/np300279g |
| Mus musculus | L929 | Activity | None | None | 10.1021/np300279g |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Activity | None | None | 10.1021/np300279g |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | Activity | None | None | 10.1021/np300279g |
| Staphylococcus aureus | Staphylococcus aureus | Activity | None | None | 10.1021/np300279g |
| Staphylococcus epidermidis | Staphylococcus epidermidis | Activity | None | None | 10.1021/np300279g |