CHEBI:65467 - batzelladine B

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ChEBI Name batzelladine B
ChEBI ID CHEBI:65467
Definition A carboxylic ester obtained by the formal condensation of (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl 3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C40H67N9O4
Net Charge 0
Average Mass 738.01790
Monoisotopic Mass 737.53160
InChI InChI=1S/C40H67N9O4/c1-3-4-5-9-12-18-29-27-30-21-22-33-34(28(2)45-40(46-29)49(30)33)36(50)52-25-15-11-8-6-7-10-13-19-31-35(32-20-17-24-48(32)39(43)47-31)37(51)53-26-16-14-23-44-38(41)42/h29-31,33H,3-27H2,1-2H3,(H2,43,47)(H,45,46)(H4,41,42,44)/t29-,30+,31?,33-/m1/s1
InChIKey CFRXQGXKLCOKGG-BNKKYZKKSA-N
SMILES [H][C@@]12CC[C@@]3([H])N1C(N[C@H](CCCCCCC)C2)=NC(C)=C3C(=O)OCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N
Metabolite of Species Details
Batzella (ITIS:659394) See: DOI
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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.
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ChEBI Ontology
Outgoing batzelladine B (CHEBI:65467) has role anti-HIV-1 agent (CHEBI:64947)
batzelladine B (CHEBI:65467) has role metabolite (CHEBI:25212)
batzelladine B (CHEBI:65467) is a alkaloid (CHEBI:22315)
batzelladine B (CHEBI:65467) is a carboxylic ester (CHEBI:33308)
batzelladine B (CHEBI:65467) is a guanidines (CHEBI:24436)
batzelladine B (CHEBI:65467) is a organic heterotricyclic compound (CHEBI:26979)
batzelladine B (CHEBI:65467) is a pyrrolopyrimidine (CHEBI:38670)
batzelladine B (CHEBI:65467) is a triazaacenaphthylene (CHEBI:88047)
IUPAC Name
9-{4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidin-3-yl}nonyl (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylate
Synonym Source
1H-5,6,8b-Triazaacenaphthylene-3-carboxylic acid, 7-heptyl-2,2a,6,7,8,8a-hexahydro-4-methyl-, 9-(4-((4-((aminoiminomethyl)amino)butoxy)carbonyl)-1,2,3,5,6,7-hexahydro-1-iminopyrrolo(1,2-c)pyrimidin-3-yl)nonyl ester, (7S)- ChemIDplus
Registry Number Type Source
161503-23-7 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
11674213 PubMed citation Europe PMC
Last Modified
28 September 2015