CHEBI:84050 - trabectedin

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ChEBI Name trabectedin
ChEBI ID CHEBI:84050
Definition A tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C39H43N3O11S
Net Charge 0
Average Mass 761.83700
Monoisotopic Mass 761.262
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
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
Metabolite of Species Details
Ecteinascidia turbinata (NCBI:284476) See: PubMed
Roles Classification
Biological Role(s): marine metabolite
Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
Application(s): angiogenesis modulating agent
An agent that modulates the physiologic angiogenesis process. This is accomplished by endogenous angiogenic proteins and a variety of other chemicals and pharmaceutical agents.
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
anti-inflammatory agent
Any compound that has anti-inflammatory effects.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing trabectedin (CHEBI:84050) has role angiogenesis modulating agent (CHEBI:50926)
trabectedin (CHEBI:84050) has role anti-inflammatory agent (CHEBI:67079)
trabectedin (CHEBI:84050) has role antineoplastic agent (CHEBI:35610)
trabectedin (CHEBI:84050) has role marine metabolite (CHEBI:76507)
trabectedin (CHEBI:84050) is a acetate ester (CHEBI:47622)
trabectedin (CHEBI:84050) is a azaspiro compound (CHEBI:35624)
trabectedin (CHEBI:84050) is a bridged compound (CHEBI:35990)
trabectedin (CHEBI:84050) is a hemiaminal (CHEBI:73080)
trabectedin (CHEBI:84050) is a isoquinoline alkaloid (CHEBI:24921)
trabectedin (CHEBI:84050) is a lactone (CHEBI:25000)
trabectedin (CHEBI:84050) is a organic heteropolycyclic compound (CHEBI:38166)
trabectedin (CHEBI:84050) is a organic sulfide (CHEBI:16385)
trabectedin (CHEBI:84050) is a oxaspiro compound (CHEBI:37948)
trabectedin (CHEBI:84050) is a polyphenol (CHEBI:26195)
trabectedin (CHEBI:84050) is a tertiary amino compound (CHEBI:50996)
IUPAC Name
(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
INN Source
trabectedin KEGG DRUG
Synonyms Sources
Ect 743 ChemIDplus
Ecteinascidin HMDB
Ecteinascidin 743 DrugBank
ET-743 HMDB
ET743 HMDB
Brand Name Source
Yondelis ChemIDplus
Database Links Databases
4633 DrugCentral
C16875 KEGG COMPOUND
D06199 KEGG DRUG
DB05109 DrugBank
HMDB0015609 HMDB
Trabectedin Wikipedia
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Registry Numbers Types Sources
114899-77-3 CAS Registry Number KEGG COMPOUND
114899-77-3 CAS Registry Number ChemIDplus
7617615 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
22 February 2017