Chemical Component Summary

NameEPOTHILONE D
Identifiers(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
FormulaC27 H41 N O5 S
Molecular Weight491.683
TypeNON-POLYMER
Isomeric SMILESCc1nc(cs1)/C=C(\C)/[C@@H]2C/C=C(\CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C)/C
InChIInChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
InChIKeyXOZIUKBZLSUILX-GIQCAXHBSA-N

Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count5
Bond Count76
Aromatic Bond Count5

Drug Info: DrugBank

DrugBank IDDB01873 
NameEpothilone D
Groups investigational
Synonyms
  • Desoxyepothilone B
  • Epothilone D
  • (-)-desoxyepothilone B
  • 12,13-desoxyepothilone B
IndicationInvestigated for use/treatment in colorectal cancer, lung cancer, breast cancer, solid tumors, and prostate cancer.
Categories
  • Anti-Bacterial Agents
  • Antimitotic Agents
  • Antineoplastic Agents
  • Cytochrome P-450 CYP3A Inhibitors
  • Cytochrome P-450 CYP3A4 Inhibitors
CAS number189453-10-9
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 447865
ChEMBL CHEMBL96172
ChEBI CHEBI:29579