(7Z)-3,22-diethyl-27-hydroxy-17-{[4-hydroxy-6-methyl-5-(3,4,5-trichloro-1H-pyrrole-2-amido)oxan-2-yl]oxy}-6,18-dimethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,?.0¹³,²².0¹?,²¹]heptacosa-4,7,14,24(27)-tetraene-4-carboxylic acid
AlkaPlorer ID: AK322551
Synonym: None
IUPAC Name: (1S,3S,6S,7E,13R,16S,17S,18S,21S,22R)-3,22-diethyl-23-hydroxy-17-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(3,4,5-trichloro-1H-pyrrole-2-carbonyl)amino]oxan-2-yl]oxy-6,18-dimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,14,23-tetraene-4-carboxylic acid
Structure
SMILES: CC[C@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@]2(CC)[C@@H](C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O)[C@H](NC(=O)C6=C(Cl)C(Cl)=C(Cl)N6)[C@@H](C)O5)[C@@H](C)CC[C@@H]42)CCCC/C=C/[C@@]3(C)C=C1C(=O)O
InChI: InChI=1S/C44H55Cl3N2O10/c1-6-23-19-44-37(52)30(41(56)59-44)36(51)43(7-2)24(12-10-8-9-11-17-42(44,5)20-26(23)40(54)55)14-15-25-27(43)16-13-21(3)35(25)58-29-18-28(50)33(22(4)57-29)49-39(53)34-31(45)32(46)38(47)48-34/h11,14-15,17,20-25,27-29,33,35,48,50,52H,6-10,12-13,16,18-19H2,1-5H3,(H,49,53)(H,54,55)/b17-11+/t21-,22+,23-,24+,25-,27-,28+,29-,33+,35-,42-,43+,44+/m0/s1
InChIKey: ZBGQPVWPNWNFAG-KRGFMLMKSA-N
Reference
Halogenated Spirotetronates from <i>Actinoallomurus</i>
LOTUS: LTS0249459
NPASS: NPC476515
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Actinoallomurus sp. | Actinoallomurus | Thermomonosporaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 878.2869999999997
TPSA？: 184.48
MolLogP？: 8.453200000000008
Number of H-Donors: 5
Number of H-Acceptors: 9
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Enterococcus faecalis | Enterococcus faecalis | MIC | 2.0 | ug.mL-1 | 10.1021/np300003n |
| Enterococcus faecium | Enterococcus faecium | MIC | 8.0 | ug.mL-1 | 10.1021/np300003n |
| Enterococcus faecium | Enterococcus faecium | MIC | 16.0 | ug.mL-1 | 10.1021/np300003n |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 2.0 | ug.mL-1 | 10.1021/np300003n |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 4.0 | ug.mL-1 | 10.1021/np300003n |
| Staphylococcus haemolyticus | Staphylococcus haemolyticus | MIC | 4.0 | ug.mL-1 | 10.1021/np300003n |
| Streptococcus pneumoniae | Streptococcus pneumoniae | MIC | 8.0 | ug.mL-1 | 10.1021/np300003n |
| Streptococcus pneumoniae | Streptococcus pneumoniae | MIC | 128.0 | ug.mL-1 | 10.1021/np300003n |
| Streptococcus pyogenes | Streptococcus pyogenes | MIC | 8.0 | ug.mL-1 | 10.1021/np300003n |
| None | ADMET | IC50 | 2000.0 | nM | 10.1021/np300003n |
| None | ADMET | IC50 | 47000.0 | nM | 10.1021/np300003n |