loading...| Preferred Name | paclitaxel | |
| Synonyms |
5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester TAXOL Taxol A 4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate Paclitaxel paclitaxel |
|
| Definitions |
A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_45863 |
|
| charge |
0 |
|
| database_cross_reference |
ChemIDplus:33069-62-4 KNApSAcK:C00002365 ChEMBL:108062 DrugBank:DB01229 Wikipedia:Paclitaxel MeSH:D017239 KEGG:C07394 PDBeChem:TA1 CAS:33069-62-4 KEGG COMPOUND:33069-62-4 SNOMEDCT:67735003 Drug_Central:2044 KEGG:D00491 SNOMEDCT:387374002 KEGG DRUG:D00491 KEGG COMPOUND:C07394 NCIt:C1411 |
|
| definition |
A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark. |
|
| formula |
C47H51NO14 |
|
| has characteristic | ||
| has_alternative_id |
CHEBI:45862 CHEBI:7887 |
|
| has_exact_synonym |
4alpha,10beta-bis(acetyloxy)-13alpha-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate Paclitaxel paclitaxel |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine (2aR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha R*,betaS*),11alpha,12alpha,12balpha))-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester TAXOL Taxol A |
|
| has_role | ||
| id |
CHEBI:45863 |
|
| in_subset | ||
| inchi |
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 |
|
| inchikey |
RCINICONZNJXQF-MZXODVADSA-N |
|
| label |
paclitaxel |
|
| mass |
853.90618 |
|
| monoisotopicmass |
853.33096 |
|
| notation |
CHEBI:45863 |
|
| preferred label |
paclitaxel |
|
| prefLabel |
paclitaxel |
|
| smiles |
[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C |
|
| subClassOf |