Epothilone C6
AlkaPlorer ID: AK021709
Synonym: None
IUPAC Name: (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
Structure
SMILES: C/C(=C\C1=CSC(C)=N1)[C@@H]1C/C=C\C=C\C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChI: InChI=1S/C26H37NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h7-10,13,15-16,18,21-22,24,28,30H,11-12,14H2,1-6H3/b9-7+,10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1
InChIKey: ROFAAPRTXVOLLR-DFIDMPDGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Sorangium cellulosum | Sorangium | Polyangiaceae | Polyangiales | None | Myxococcota | None | Bacteria |
Properties Information
Molecule Weight: 475.6510000000003
TPSA？: 96.72
MolLogP？: 4.652220000000005
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 | 0.12 | ug.mL-1 | 10.1021/np000629f |