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: | 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. 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. |
| 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 anhydrous | KEGG COMPOUND |
| Docetaxel | KEGG COMPOUND |
| N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol | ChEBI |
| N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel | ChEBI |
| TXL | DrugBank |