None
AlkaPlorer ID: AK323969
Synonym: None
IUPAC Name: (4R)-5-[[(3S,6R,9S,12R,15S,18R,21S,22S)-3-[(2R)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Structure
SMILES: CCCCCCC[C@H](O)CC(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H]1C(O)=N[C@H](C(C)C)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CO)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](CO)C(O)=N[C@@H]([C@H](C)CC)C(=O)O[C@H]1C
InChI: InChI=1S/C54H95N9O16/c1-13-15-16-17-18-19-34(66)25-41(67)55-36(22-28(3)4)47(71)56-35(20-21-42(68)69)46(70)63-45-33(12)79-54(78)44(32(11)14-2)62-51(75)40(27-65)60-48(72)37(23-29(5)6)57-50(74)39(26-64)59-49(73)38(24-30(7)8)58-52(76)43(31(9)10)61-53(45)77/h28-40,43-45,64-66H,13-27H2,1-12H3,(H,55,67)(H,56,71)(H,57,74)(H,58,76)(H,59,73)(H,60,72)(H,61,77)(H,62,75)(H,63,70)(H,68,69)/t32-,33+,34+,35-,36+,37+,38+,39-,40-,43-,44+,45+/m1/s1
InChIKey: QYEWAEAWMXRMHB-KZMANGACSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pseudomonas sp. | Pseudomonas | Pseudomonadaceae | Pseudomonadales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 1126.4009999999996
TPSA？: 417.6000000000001
MolLogP？: 7.658900000000014
Number of H-Donors: 13
Number of H-Acceptors: 15
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np9606456 |
| Homo sapiens | MDA-MB-231 | Activity | nan | None | 10.1021/np800069u |
| Homo sapiens | MDA-MB-231 | Survival | 0.0 | % | 10.1021/np800069u |
| Homo sapiens | PC-3M | Activity | nan | None | 10.1021/np800069u |
| Mycobacterium avium-intracellulare | Mycobacterium avium-intracellulare | MIC | 10.0 | ug.mL-1 | 10.1021/np9606456 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 10.0 | ug.mL-1 | 10.1021/np9606456 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/np9606456 |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np800069u |