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The Drug Ontology
Last uploaded:
December 20, 2024
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| Preferred Name | idarubicin | |
| Synonyms |
4-Demethoxydaunomycin 4-Demethoxydaunorubicin (1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside 5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)- (1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_42068 |
|
| alternative label |
4-Demethoxydaunomycin 4-Demethoxydaunorubicin (1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside 5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)- (1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
|
|
| charge |
0
|
|
| database_cross_reference |
Wikipedia:Idarubicin Beilstein:3641270 Drug_Central:1414 LINCS:LSM-5769 CAS:58957-92-9 DrugBank:DB01177
|
|
| formula |
C26H27NO9
|
|
| has parent hydride | ||
| has_alternative_id |
CHEBI:35758 CHEBI:42066
|
|
| has_exact_synonym |
(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
|
|
| has_obo_namespace |
chebi_ontology
|
|
| has_related_synonym |
4-Demethoxydaunomycin 4-Demethoxydaunorubicin (1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside 5,12-Naphthacenedione, 9-acetyl-7-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,9,11-trihydroxy-, (7S-cis)-
|
|
| has_RxCUI |
5650
|
|
| id |
CHEBI:42068
|
|
| in_subset | ||
| inchi |
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1
|
|
| inchikey |
XDXDZDZNSLXDNA-TZNDIEGXSA-N
|
|
| label |
idarubicin
|
|
| mass |
497.49392
|
|
| monoisotopicmass |
497.16858
|
|
| notation |
CHEBI:42068
|
|
| prefLabel |
idarubicin
|
|
| smiles |
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O
|
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_49322 |
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