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CHEBI:68273 - jasplakinolide R1

ChEBI IDCHEBI:68273
ChEBI Namejasplakinolide R1
Stars
DefinitionA cyclodepsipeptide isolated from Jaspis splendens.
Last Modified13 April 2015
DownloadsMolfile
FormulaC36H44Br2N4O6
Net Charge0
Average Mass788.578
Monoisotopic Mass786.16276
SMILESC/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c(Br)nc3cc(Br)ccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
InChIInChI=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
InChIKeyDECYMRKFVIEIJT-DCKISPQZSA-N
Species of MetaboliteComponentSourceComments
Jaspis splendens (WORMS:169842) - PubMed (21241058) Methanolic extract of sponge
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
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:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
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 NumbersSources
Reaxys:21404711Reaxys
Citations