Epothilone A2
AlkaPlorer ID: AK038654
Synonym: None
IUPAC Name: (1S,3S,7S,8S,10R,11S,12S,16R)-7,11-dihydroxy-8,10,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Structure
SMILES: C/C(=C\C1=CSC(C)=N1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O1
InChI: InChI=1S/C25H37NO6S/c1-13-7-6-8-20-22(31-20)11-21(14(2)9-18-12-33-17(5)26-18)32-23(28)10-19(27)15(3)25(30)16(4)24(13)29/h9,12-13,15-16,19-22,24,27,29H,6-8,10-11H2,1-5H3/b14-9+/t13-,15-,16+,19-,20+,21-,22-,24-/m0/s1
InChIKey: XBRMHTMQENGRNB-FLWVCJORSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Sorangium cellulosum | Sorangium | Polyangiaceae | Polyangiales | None | Myxococcota | None | Bacteria |
Properties Information
Molecule Weight: 479.6390000000002
TPSA？: 109.25
MolLogP？: 3.697320000000002
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | L929 | IC50 | 0.007 | ug.mL-1 | 10.1021/np000629f |