Epothilone D2
AlkaPlorer ID: AK038634
Synonym: None
IUPAC Name: (4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9,13-tetramethyl-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/C1=C/C[C@@H](/C(C)=C/C2=CSC(C)=N2)OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChI: InChI=1S/C26H39NO5S/c1-15-8-7-9-16(2)25(30)19(5)26(31)18(4)22(28)13-24(29)32-23(11-10-15)17(3)12-21-14-33-20(6)27-21/h10,12,14,16,18-19,22-23,25,28,30H,7-9,11,13H2,1-6H3/b15-10-,17-12+/t16-,18-,19+,22-,23-,25-/m0/s1
InChIKey: PPADMZQKLQKZMX-MIFDDJEISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Sorangium cellulosum | Sorangium | Polyangiaceae | Polyangiales | None | Myxococcota | None | Bacteria |
Properties Information
Molecule Weight: 477.6670000000003
TPSA？: 96.72
MolLogP？: 4.876220000000004
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 | 0.007 | ug.mL-1 | 10.1021/np000629f |