EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:4672 - docetaxel anhydrous
| Formula | C43H53NO14 |
| Net Charge | 0 |
| Average Mass | 807.890 |
| Monoisotopic Mass | 807.34661 |
| SMILES | [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@H]1OC[C@]12OC(C)=O)C3(C)C |
| InChI | InChI=1S/C43H53NO14/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)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 |
| InChIKey | ZDZOTLJHXYCWBA-VCVYQWHSSA-N |
| Wikipedia |
|---|
| Roles Classification |
|---|
| Biological Role: | antimalarial A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human. |
| Applications: | antimalarial A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human. antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. photosensitizing agent A chemical compound that can be excited by light of a specific wavelength and subsequently transfer energy to a chosen reactant. This is commonly molecular oxygen within a cancer tissue, which is converted to (highly rective) singlet state oxygen. This rapidly reacts with any nearby biomolecules, ultimately killing the cancer cells. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| docetaxel anhydrous (CHEBI:4672) has parent hydride taxane (CHEBI:36064) |
| docetaxel anhydrous (CHEBI:4672) has role antimalarial (CHEBI:38068) |
| docetaxel anhydrous (CHEBI:4672) has role antineoplastic agent (CHEBI:35610) |
| docetaxel anhydrous (CHEBI:4672) has role photosensitizing agent (CHEBI:47868) |
| docetaxel anhydrous (CHEBI:4672) is a secondary α-hydroxy ketone (CHEBI:2468) |
| docetaxel anhydrous (CHEBI:4672) is a tetracyclic diterpenoid (CHEBI:52557) |
| Incoming Relation(s) |
| docetaxel trihydrate (CHEBI:59809) has part docetaxel anhydrous (CHEBI:4672) |
| IUPAC Name |
|---|
| 4-(acetyloxy)-13α-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7β,10β-trihydroxy-9-oxo-5β,20-epoxytax-11-en-2α-yl benzoate |
| Synonyms | Source |
|---|---|
| Docetaxel | KEGG COMPOUND |
| Docetaxel anhydrous | KEGG COMPOUND |
| N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel | ChEBI |
| N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol | ChEBI |
| TXL | DrugBank |