EMBL-EBI | Chemical Biology | ChEBI
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CHEBI:755540 - docetaxel
| Formula | H2O.C43H53NO14.H2O.H2O |
| Net Charge | 0 |
| Average Mass | 861.935 |
| Monoisotopic Mass | 861.37830 |
| SMILES | O.O.O.[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@@]1([H])OC[C@@]21OC(C)=O)C3(C)C |
| InChI | InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1 |
| InChIKey | XCDIRYDKECHIPE-QHEQPUDQSA-N |
| Roles Classification |
|---|
| Biological Role: | antiviral agent A substance that destroys or inhibits replication of viruses. |
| Applications: | antiemetic A drug used to prevent nausea or vomiting. An antiemetic may act by a wide range of mechanisms: it might affect the medullary control centres (the vomiting centre and the chemoreceptive trigger zone) or affect the peripheral receptors. antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| docetaxel (CHEBI:755540) has role antiemetic (CHEBI:50919) |
| docetaxel (CHEBI:755540) has role antineoplastic agent (CHEBI:35610) |
| docetaxel (CHEBI:755540) has role antiviral agent (CHEBI:22587) |
| docetaxel (CHEBI:755540) is a taxane diterpenoid (CHEBI:50367) |
| Synonyms | Source |
|---|---|
| Docetaxel (as trihydrate) | ChEMBL |
| Docetaxel trihydrate | ChEMBL |
| XRP6976 | ChEMBL |
| Brand Names | Source |
|---|---|
| Beizray | ChEMBL |
| Docetaxel accord | ChEMBL |
| Docetaxel teva | ChEMBL |
| Docetaxel zentiva (previously docetaxel winthrop) | ChEMBL |
| Docivyx | ChEMBL |
| Taxceus | ChEMBL |
| Citations |
|---|