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CHEBI:65667 - crambescidin 826

Default Structure
ChEBI IDCHEBI:65667
ChEBI Namecrambescidin 826
Stars
DefinitionAn organic heteropentacyclic guanidine alkaloid isolated from maringe sponge Monanchora sp. It exhibits anti-HIV-1 and anti-HSV-1 activity.
Last Modified5 March 2014
DownloadsMolfile
FormulaC47H82N6O6
Net Charge0
Average Mass827.209
Monoisotopic Mass826.62958
SMILES[H][C@]12CC[C@]3([H])[C@H](C(=O)OCCCCCCCCCCCCCCCCCC(=O)N(CCCN)CCCC(N)=O)[C@]4(CCC[C@@H](C)O4)N=C(N[C@]4(CCC=C[C@H](CC)O4)C1)N23
InChIInChI=1S/C47H82N6O6/c1-3-39-25-18-19-30-46(59-39)36-38-28-29-40-43(47(31-21-24-37(2)58-47)51-45(50-46)53(38)40)44(56)57-35-20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-27-42(55)52(34-23-32-48)33-22-26-41(49)54/h18,25,37-40,43H,3-17,19-24,26-36,48H2,1-2H3,(H2,49,54)(H,50,51)/t37-,38+,39+,40-,43-,46+,47-/m1/s1
InChIKeyFIZFMEDRNMJYPL-XMXBVVCASA-N
Species of MetaboliteComponentSourceComments
Monanchora (ncbitaxon:283434) - PubMed (14640525)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
anti-HSV-1 agent  An anti-HSV agent agent that destroys or inhibits the replication of herpes simplex virus-1.
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
anti-HIV-1 agent  An anti-HIV agent that destroys or inhibits the replication of HIV-1, the more infective and more virulent of the two types of HIV virus.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
crambescidin 826 (CHEBI:65667) has role anti-HIV-1 agent (CHEBI:64947)
crambescidin 826 (CHEBI:65667) has role anti-HSV-1 agent (CHEBI:64953)
crambescidin 826 (CHEBI:65667) has role marine metabolite (CHEBI:76507)
crambescidin 826 (CHEBI:65667) is a alkaloid (CHEBI:22315)
crambescidin 826 (CHEBI:65667) is a carboxylic ester (CHEBI:33308)
crambescidin 826 (CHEBI:65667) is a guanidines (CHEBI:24436)
crambescidin 826 (CHEBI:65667) is a monocarboxylic acid amide (CHEBI:29347)
crambescidin 826 (CHEBI:65667) is a organic heteropentacyclic compound (CHEBI:38164)
crambescidin 826 (CHEBI:65667) is a primary amino compound (CHEBI:50994)
crambescidin 826 (CHEBI:65667) is a spiro compound (CHEBI:33599)
IUPAC Name 
18-[(4-amino-4-oxobutyl)(3-aminopropyl)amino]-18-oxooctadecyl (2R,2a'S,3'R,4'S,6''S,7R,8a'R)-7-ethyl-6''-methyl-1',2',2a',3',3'',4,4'',5'',6'',7,8',8a'-dodecahydro-3H,6'H-dispiro[oxepine-2,7'-[5,6,8b] triazaacenaphthylene-4',2''-pyran]-3'-carboxylate
Manual XrefsDatabases
10223863ChemSpider
Registry NumbersSources
Reaxys:9835644Reaxys
Citations