Tridecaptin A1
AlkaPlorer ID: AK084393
Synonym: None
IUPAC Name: (4S)-4-[[(2S)-2-[[(2R)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(3R,6S)-3-hydroxy-6-methyloctanoyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2R,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Structure
SMILES: CC[C@H](C)CC[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C
InChI: InChI=1S/C73H115N17O20/c1-10-40(7)21-22-45(93)33-56(94)88-59(38(3)4)70(106)84-49(25-28-74)62(98)78-35-57(95)80-54(36-91)68(104)86-53(32-44-34-77-47-20-16-15-19-46(44)47)67(103)87-55(37-92)69(105)83-50(26-29-75)63(99)82-51(27-30-76)64(100)85-52(31-43-17-13-12-14-18-43)66(102)81-48(23-24-58(96)97)65(101)89-60(39(5)6)71(107)90-61(41(8)11-2)72(108)79-42(9)73(109)110/h12-20,34,38-42,45,48-55,59-61,77,91-93H,10-11,21-33,35-37,74-76H2,1-9H3,(H,78,98)(H,79,108)(H,80,95)(H,81,102)(H,82,99)(H,83,105)(H,84,106)(H,85,100)(H,86,104)(H,87,103)(H,88,94)(H,89,101)(H,90,107)(H,96,97)(H,109,110)/t40-,41-,42-,45+,48-,49+,50-,51+,52-,53+,54+,55-,59+,60-,61+/m0/s1
InChIKey: BFWVEYLLAWYDQP-WSNTWWIMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Campylobacter jejuni | Campylobacter | Campylobacteraceae | Campylobacterales | Epsilonproteobacteria | Campylobacterota | None | Bacteria |
Properties Information
Molecule Weight: 1550.8219999999992
TPSA？: 607.4399999999998
MolLogP？: -4.177399999999989
Number of H-Donors: 22
Number of H-Acceptors: 21
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Acinetobacter baumannii | Acinetobacter baumannii | MIC | 12.5 | ug.mL-1 | 10.1021/jm401779d |
| Campylobacter jejuni | Campylobacter jejuni | MIC | 1.56 | ug.mL-1 | 10.1021/jm401779d |
| Enterococcus faecalis | Enterococcus faecalis | MIC | 100.0 | ug.mL-1 | 10.1021/jm401779d |
| Enterococcus faecium | Enterococcus faecium | MIC | 100.0 | ug.mL-1 | 10.1021/jm401779d |
| Escherichia coli | Escherichia coli | MIC | 3.13 | ug.mL-1 | 10.1021/jm401779d |
| Homo sapiens | HEK293 | MIC | 200.0 | ug.mL-1 | 10.1021/jm401779d |
| Klebsiella pneumoniae | Klebsiella pneumoniae | MIC | 3.13 | ug.mL-1 | 10.1021/jm401779d |
| Listeria monocytogenes | Listeria monocytogenes | MIC | 50.0 | ug.mL-1 | 10.1021/jm401779d |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 50.0 | ug.mL-1 | 10.1021/jm401779d |
| Salmonella enterica | Salmonella enterica | MIC | 6.25 | ug.mL-1 | 10.1021/jm401779d |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 100.0 | ug.mL-1 | 10.1021/jm401779d |
| None | ADMET | Activity | 3.2 | % | 10.1021/jm401779d |