(7Z)-17-{[5-(3,5-dichloro-1H-pyrrole-2-amido)-4-hydroxy-6-methyloxan-2-yl]oxy}-3,22-diethyl-27-hydroxy-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: AK599149
Synonym: None
IUPAC Name: (1S,3S,6S,7E,13R,16S,17S,18S,21S,22R)-17-[(2R,4R,5S,6R)-5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-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=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/C44H56Cl2N2O10/c1-6-24-20-44-38(51)33(41(55)58-44)37(50)43(7-2)25(12-10-8-9-11-17-42(44,5)21-27(24)40(53)54)14-15-26-28(43)16-13-22(3)36(26)57-32-19-30(49)34(23(4)56-32)48-39(52)35-29(45)18-31(46)47-35/h11,14-15,17-18,21-26,28,30,32,34,36,47,49,51H,6-10,12-13,16,19-20H2,1-5H3,(H,48,52)(H,53,54)/b17-11+/t22-,23+,24-,25+,26-,28-,30+,32-,34+,36-,42-,43+,44+/m0/s1
InChIKey: ZZPWOFUTQRYCKE-HEIRFPAOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Thermomonosporaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 843.8419999999998
TPSA？: 184.48
MolLogP？: 7.799800000000008
Number of H-Donors: 5
Number of H-Acceptors: 9
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | Activity | nan | None | 10.1021/np300003n |
| Enterococcus faecalis | Enterococcus faecalis | MIC | 0.5 | ug.mL-1 | 10.1021/np300003n |
| Enterococcus faecium | Enterococcus faecium | MIC | 4.0 | ug.mL-1 | 10.1021/np300003n |
| Enterococcus faecium | Enterococcus faecium | MIC | 8.0 | ug.mL-1 | 10.1021/np300003n |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 0.25 | ug.mL-1 | 10.1021/np300003n |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 0.5 | ug.mL-1 | 10.1021/np300003n |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 1.0 | ug.mL-1 | 10.1021/np300003n |
| Staphylococcus haemolyticus | Staphylococcus haemolyticus | MIC | 1.0 | ug.mL-1 | 10.1021/np300003n |
| Streptococcus pneumoniae | Streptococcus pneumoniae | MIC | 4.0 | ug.mL-1 | 10.1021/np300003n |
| Streptococcus pneumoniae | Streptococcus pneumoniae | MIC | 64.0 | ug.mL-1 | 10.1021/np300003n |
| Streptococcus pyogenes | Streptococcus pyogenes | MIC | 2.0 | ug.mL-1 | 10.1021/np300003n |
| None | ADMET | IC50 | 9000.0 | nM | 10.1021/np300003n |
| None | ADMET | IC50 | 50000.0 | nM | 10.1021/np300003n |