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CHEBI:65667 - crambescidin 826

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:
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.
anti-HSV-1 agent  An anti-HSV agent agent that destroys or inhibits the replication of herpes simplex virus-1.
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