CHEBI:84050 - trabectedin

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ChEBI Name trabectedin
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 761.26183
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
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:txid284476) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): alkylating agent
Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases.
marine metabolite
Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
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 alkylating agent (CHEBI:22333)
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)
(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
Brand Name Source
Yondelis ChemIDplus
Manual Xrefs Databases
4633 DrugCentral
DB05109 DrugBank
HMDB0015609 HMDB
Trabectedin Wikipedia
View more database links
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
06 November 2020