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CHEBI:68271 - jasplakinolide D

ChEBI IDCHEBI:68271
ChEBI Namejasplakinolide D
Stars
DefinitionA cyclodepsipeptide isolated from Jaspis splendens.
Last Modified13 April 2015
DownloadsMolfile
FormulaC37H47BrN4O6
Net Charge0
Average Mass723.709
Monoisotopic Mass722.26790
SMILESCC[C@@H]1NC(=O)[C@@H](C)C/C(C)=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c(Br)nc3ccccc23)N(C)C1=O
InChIInChI=1S/C37H47BrN4O6/c1-7-29-37(47)42(6)32(19-28-27-10-8-9-11-30(27)39-34(28)38)36(46)41-31(25-12-14-26(43)15-13-25)20-33(44)48-24(5)18-22(3)16-21(2)17-23(4)35(45)40-29/h8-16,22-24,29,31-32,39,43H,7,17-20H2,1-6H3,(H,40,45)(H,41,46)/b21-16+/t22-,23-,24-,29-,31+,32+/m0/s1
InChIKeyWZBSTYSFQCNXMX-RDHKBRSVSA-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:
animal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
jasplakinolide D (CHEBI:68271) has role animal metabolite (CHEBI:75767)
jasplakinolide D (CHEBI:68271) has role antineoplastic agent (CHEBI:35610)
jasplakinolide D (CHEBI:68271) has role marine metabolite (CHEBI:76507)
jasplakinolide D (CHEBI:68271) is a cyclodepsipeptide (CHEBI:35213)
jasplakinolide D (CHEBI:68271) is a indoles (CHEBI:24828)
jasplakinolide D (CHEBI:68271) is a organobromine compound (CHEBI:37141)
jasplakinolide D (CHEBI:68271) is a phenols (CHEBI:33853)
IUPAC Name 
(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-10-ethyl-4-(4-hydroxyphenyl)-8,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
Registry NumbersSources
Reaxys:21404709Reaxys
Citations