Epothilone C4
AlkaPlorer ID: AK015453
Synonym: None
IUPAC Name: (4S,7R,8S,13Z,16S)-4,8-dihydroxy-5,5,7-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
Structure
SMILES: C/C(=C\C1=CSC(C)=N1)[C@@H]1C/C=C\CCCC[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChI: InChI=1S/C25H37NO5S/c1-16(13-19-15-32-18(3)26-19)21-12-10-8-6-7-9-11-20(27)17(2)24(30)25(4,5)22(28)14-23(29)31-21/h8,10,13,15,17,20-22,27-28H,6-7,9,11-12,14H2,1-5H3/b10-8-,16-13+/t17-,20+,21+,22+/m1/s1
InChIKey: BQWMEQIBCWMVHJ-KBOCJPGHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Sorangium cellulosum | Sorangium | Polyangiaceae | Polyangiales | None | Myxococcota | None | Bacteria |
Properties Information
Molecule Weight: 463.6400000000002
TPSA？: 96.72
MolLogP？: 4.630220000000004
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | L929 | IC50 | 0.8 | ug.mL-1 | 10.1021/np000629f |