echinoserine
AlkaPlorer ID: AK010670
Synonym: '', 'Echinoserine'
IUPAC Name: (2S)-2-[[(2R)-3-[(1S,2R)-3-[[(1S)-1-carboxy-2-methylpropyl]-methylamino]-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methylamino]-1-methylsulfanyl-3-oxopropyl]sulfanyl-2-[[(2S)-2-[[(2R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)propanoyl]amino]propanoyl]-methylamino]propanoyl]-methylamino]-3-methylbutanoic acid
Structure
SMILES: CS[C@@H](SC[C@@H](C(=O)N(C)[C@H](C(=O)O)C(C)C)N(C)C(=O)[C@H](C)N=C(O)[C@@H](CO)N=C(O)C1=CN=C2C=CC=CC2=N1)[C@@H](C(=O)N(C)[C@H](C(=O)O)C(C)C)N(C)C(=O)[C@H](C)N=C(O)[C@@H](CO)N=C(O)C1=CN=C2C=CC=CC2=N1
InChI: InChI=1S/C51H68N12O14S2/c1-25(2)38(49(74)75)61(8)47(72)37(60(7)45(70)27(5)54-43(68)35(22-64)58-41(66)33-20-52-29-16-12-14-18-31(29)56-33)24-79-51(78-11)40(48(73)62(9)39(26(3)4)50(76)77)63(10)46(71)28(6)55-44(69)36(23-65)59-42(67)34-21-53-30-17-13-15-19-32(30)57-34/h12-21,25-28,35-40,51,64-65H,22-24H2,1-11H3,(H,54,68)(H,55,69)(H,58,66)(H,59,67)(H,74,75)(H,76,77)/t27-,28-,35+,36+,37-,38-,39-,40+,51-/m0/s1
InChIKey: IZAHRQDCJNCMKL-VLNMHYLBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces tendae | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1137.309
TPSA？: 378.2200000000001
MolLogP？: 2.505700000000012
Number of H-Donors: 8
Number of H-Acceptors: 18
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Enterococcus faecalis | Enterococcus faecalis | MBC | 14.0 | uM | 10.1016/j.bmcl.2009.01.010 |
| Enterococcus faecalis | Enterococcus faecalis | MIC | 14000.0 | nM | 10.1016/j.bmcl.2009.01.010 |
| Homo sapiens | HCT-116 | IC50 | 13400.0 | nM | 10.1016/j.bmcl.2009.01.010 |
| Staphylococcus aureus | Staphylococcus aureus | MBC | 14.0 | uM | 10.1016/j.bmcl.2009.01.010 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 14000.0 | nM | 10.1016/j.bmcl.2009.01.010 |