loading...| Preferred Name |
docetaxel anhydrous |
|
| Synonyms |
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol 4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate TXL Docetaxel anhydrous C43H53NO14 (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate Docetaxel |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_4672 |
|
| AHFScode |
10:00.00 |
|
| ATCCode |
L01CD02 |
|
| CASRN |
114977-28-5 |
|
| DBBrand |
taxotere docefrez |
|
| DBname |
docetaxel |
|
| DBSynonym |
docetaxel, trihydrate docetaxel anhydrous rp-6976 txl |
|
| Definition |
A tetracyclic diterpenoid that is paclitaxel with the N-benzyloxycarbonyl group replaced by N-tert-butoxycarbonyl, and the acetoxy group at position 10 replaced by a hydroxy group. |
|
| has pharmacological target |
http://purl.obolibrary.org/obo/dinto_0915 http://purl.obolibrary.org/obo/dinto_0396 |
|
| has role |
http://purl.obolibrary.org/obo/CHEBI_47868 |
|
| 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 |
InChIKey=ZDZOTLJHXYCWBA-VCVYQWHSSA-N |
|
| induces | ||
| inhibits | ||
| is metabolised by |
http://purl.obolibrary.org/obo/dinto_2990 http://purl.obolibrary.org/obo/dinto_0901 |
|
| is transported by |
http://purl.obolibrary.org/obo/dinto_1977 http://purl.obolibrary.org/obo/dinto_1973 http://purl.obolibrary.org/obo/dinto_0887 http://purl.obolibrary.org/obo/dinto_0883 http://purl.obolibrary.org/obo/dinto_1824 |
|
| label |
docetaxel anhydrous |
|
| may interact with |
http://purl.obolibrary.org/obo/dinto_DB00683 http://purl.obolibrary.org/obo/CHEBI_7789 http://purl.obolibrary.org/obo/dinto_DB00385 http://purl.obolibrary.org/obo/CHEBI_499361 http://purl.obolibrary.org/obo/dinto_DB00582 http://purl.obolibrary.org/obo/dinto_DB01420 http://purl.obolibrary.org/obo/dinto_DB00199 http://purl.obolibrary.org/obo/dinto_DB00072 http://purl.obolibrary.org/obo/dinto_DB01369 http://purl.obolibrary.org/obo/CHEBI_31739 http://purl.obolibrary.org/obo/dinto_DB00624 http://purl.obolibrary.org/obo/CHEBI_27899 http://purl.obolibrary.org/obo/dinto_DB01026 |
|
| prefixIRI |
obo2:CHEBI_4672 |
|
| prefLabel |
docetaxel anhydrous |
|
| related with |
http://purl.obolibrary.org/obo/dinto_0915 http://purl.obolibrary.org/obo/dinto_0396 http://purl.obolibrary.org/obo/dinto_2099 |
|
| SMILES |
[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 [H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1 |
|
| Synonym |
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol 4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate TXL Docetaxel anhydrous C43H53NO14 (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate Docetaxel |
|
| xref |
ChemSpider:130581 Wikipedia:Docetaxel ChEMBL:109097 Drugs Product Database (DPD):2177080 DrugBank:DB01248 PubChem Compound:148124 Wikipedia:http://en.wikipedia.org/wiki/Docetaxel RxList:http://www.rxlist.com/cgi/generic3/docetaxel.htm KEGG DRUG:D07866 PubChem Substance:46506766 CASRN:114977-28-5 PharmGKB:PA449383 Patent:EP253738 Beilstein:4290183 Patent:US4814470 KEGG COMPOUND:C11231 Drugs.com:http://www.drugs.com/cdi/docetaxel.html ChEBI:4672 National Drug Code Directory:0075-8001-80 |
|
| subClassOf |