Lyngbyabellin P
AlkaPlorer ID: AK110028
Synonym: None
IUPAC Name: [(2S,3S)-7,7-dichloro-1-[(1S)-2-hydroxy-1-(4-methoxycarbonyl-1,3-thiazol-2-yl)-2-methylpropoxy]-2-methyl-1-oxooctan-3-yl] 2-[(1R)-2-[(3R,4S)-4-(butanoylamino)-3-hydroxy-6-methylheptanoyl]oxy-1-hydroxyethyl]-1,3-thiazole-4-carboxylate
Structure
SMILES: CCCC(O)=N[C@@H](CC(C)C)[C@H](O)CC(=O)OC[C@@H](O)C1=NC(C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@H](C2=NC(C(=O)OC)=CS2)C(C)(C)O)=CS1
InChI: InChI=1S/C36H53Cl2N3O12S2/c1-9-11-27(44)39-21(14-19(2)3)24(42)15-28(45)51-16-25(43)30-40-23(18-54-30)34(48)52-26(12-10-13-36(7,37)38)20(4)32(46)53-29(35(5,6)49)31-41-22(17-55-31)33(47)50-8/h17-21,24-26,29,42-43,49H,9-16H2,1-8H3,(H,39,44)/t20-,21-,24+,25+,26-,29+/m0/s1
InChIKey: OBWCQUXEFAKVED-CBHXVBAKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Okeania | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 854.8690000000001
TPSA？: 224.26
MolLogP？: 6.466100000000008
Number of H-Donors: 4
Number of H-Acceptors: 16
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Amphibalanus amphitrite | Amphibalanus amphitrite | EC50 | 730.0 | nM | 10.1021/acs.jnatprod.7b00449 |
| Homo sapiens | MCF7 | GI50 | 9000.0 | nM | 10.1021/acs.jnatprod.7b00449 |