loading...| Preferred Name |
trabectedin |
|
| Synonyms |
(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate Ect 743 Ecteinascidin 743 Ecteinascidin ET-743 ET743 trabectedin Yondelis |
|
| Definitions |
A tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_84050 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:24941346 PMID:24277455 PMID:24844217 Drug_Central:4633 PMID:25076252 PMID:25209722 Wikipedia:Trabectedin KEGG:C16875 PMID:24755886 KEGG:D06199 PMID:24707261 PMID:24803896 PMID:24756367 PMID:21403840 PMID:24001124 DrugBank:DB05109 CAS:114899-77-3 PMID:25050069 Reaxys:7617615 HMDB:HMDB0015609 PMID:25100135 PMID:23149213 PMID:24696229 PMID:25479910 PMID:24917554 PMID:25048043 PMID:25048044 PMID:25263179 PMID:18728699 PMID:25273374 PMID:24692579 PMID:24982387 PMID:21499557 PMID:24662672 |
|
| definition |
A tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer. |
|
| formula |
C39H43N3O11S |
|
| has role |
http://purl.obolibrary.org/obo/CHEBI_35610 http://purl.obolibrary.org/obo/CHEBI_50926 http://purl.obolibrary.org/obo/CHEBI_76507 |
|
| has_exact_synonym |
(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
Ect 743 Ecteinascidin 743 Ecteinascidin ET-743 ET743 trabectedin Yondelis |
|
| id |
CHEBI:84050 |
|
| in_subset | ||
| inchi |
InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1 |
|
| inchikey |
PKVRCIRHQMSYJX-AIFWHQITSA-N |
|
| label |
trabectedin |
|
| mass |
761.83700 |
|
| monoisotopicmass |
761.26183 |
|
| notation |
CHEBI:84050 |
|
| prefLabel |
trabectedin |
|
| smiles |
COc1cc2c(CCN[C@]22CS[C@H]3[C@H]4[C@@H]5N(C)[C@@H](Cc6cc(C)c(OC)c(O)c56)[C@H](O)N4[C@@H](COC2=O)c2c4OCOc4c(C)c(OC(C)=O)c32)cc1O |
|
| treeView |
http://purl.obolibrary.org/obo/CHEBI_47622 http://purl.obolibrary.org/obo/CHEBI_38166 http://purl.obolibrary.org/obo/CHEBI_73080 http://purl.obolibrary.org/obo/CHEBI_35624 http://purl.obolibrary.org/obo/CHEBI_24921 http://purl.obolibrary.org/obo/CHEBI_16385 http://purl.obolibrary.org/obo/CHEBI_25000 http://purl.obolibrary.org/obo/CHEBI_37948 http://purl.obolibrary.org/obo/CHEBI_50996 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_47622 http://purl.obolibrary.org/obo/CHEBI_38166 http://purl.obolibrary.org/obo/CHEBI_73080 http://purl.obolibrary.org/obo/CHEBI_35624 http://purl.obolibrary.org/obo/CHEBI_24921 http://purl.obolibrary.org/obo/CHEBI_16385 http://purl.obolibrary.org/obo/CHEBI_25000 http://purl.obolibrary.org/obo/CHEBI_37948 http://purl.obolibrary.org/obo/CHEBI_50996 |