CHEBI:68273 - jasplakinolide R1

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ChEBI Name jasplakinolide R1
ChEBI ID CHEBI:68273
Definition A cyclodepsipeptide isolated from Jaspis splendens.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C36H44Br2N4O6
Net Charge 0
Average Mass 788.56600
Monoisotopic Mass 786.16276
InChI InChI=1S/C36H44Br2N4O6/c1-19-13-20(2)15-22(4)48-32(44)18-29(24-7-10-26(43)11-8-24)41-35(46)31(42(6)36(47)23(5)39-34(45)21(3)14-19)17-28-27-12-9-25(37)16-30(27)40-33(28)38/h7-13,16,20-23,29,31,40,43H,14-15,17-18H2,1-6H3,(H,39,45)(H,41,46)/b19-13+/t20-,21-,22-,23-,29+,31+/m0/s1
InChIKey DECYMRKFVIEIJT-DCKISPQZSA-N
SMILES C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3cc(Br)ccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1
Metabolite of Species Details
Jaspis sp.endens (WORMS:169842) Methanolic extract of sponge 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): marine metabolite
Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
animal metabolite
Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing jasplakinolide R1 (CHEBI:68273) has role animal metabolite (CHEBI:75767)
jasplakinolide R1 (CHEBI:68273) has role antineoplastic agent (CHEBI:35610)
jasplakinolide R1 (CHEBI:68273) has role marine metabolite (CHEBI:76507)
jasplakinolide R1 (CHEBI:68273) is a cyclodepsipeptide (CHEBI:35213)
jasplakinolide R1 (CHEBI:68273) is a indoles (CHEBI:24828)
jasplakinolide R1 (CHEBI:68273) is a organobromine compound (CHEBI:37141)
IUPAC Name
(4R,7R,10S,13S,15E,17R,19S)-7-[(2,6-dibromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
Registry Number Type Source
21404711 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21241058 PubMed citation Europe PMC
Last Modified
13 April 2015