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CHEBI:65666 - crambescidin 800
| Formula | C45H80N6O6 |
| Net Charge | 0 |
| Average Mass | 801.171 |
| Monoisotopic Mass | 800.61393 |
| SMILES | [H][C@]12CC[C@]3([H])[C@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@@H](O)CCN)[C@]4(CCC[C@@H](C)O4)N=C(N[C@]4(CCC=C[C@H](CC)O4)C1)N23 |
| InChI | InChI=1S/C45H80N6O6/c1-3-38-22-16-17-27-44(57-38)33-36-24-25-39-41(45(28-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40(53)50(31-20-29-46)34-37(52)26-30-47/h16,22,35-39,41,52H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49)/t35-,36+,37+,38+,39-,41-,44+,45-/m1/s1 |
| InChIKey | PPZWAJHYVRKUKB-BPXWMNIUSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Monanchora (ncbitaxon:283434) | - | PubMed (14640525) | |
| Crambe crambe (ncbitaxon:3722) | - | DOI (10.1021/jo00019a049) | |
| Batzella (ITIS:659394) | - | DOI (10.1021/jo00110a021) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | antimalarial A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human. anti-HSV-1 agent An anti-HSV agent agent that destroys or inhibits the replication of herpes simplex virus-1. 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. marine metabolite Any metabolite produced during a metabolic reaction in marine macro- and microorganisms. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| Application: | antimalarial A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| crambescidin 800 (CHEBI:65666) has role anti-HIV-1 agent (CHEBI:64947) |
| crambescidin 800 (CHEBI:65666) has role anti-HSV-1 agent (CHEBI:64953) |
| crambescidin 800 (CHEBI:65666) has role antimalarial (CHEBI:38068) |
| crambescidin 800 (CHEBI:65666) has role marine metabolite (CHEBI:76507) |
| crambescidin 800 (CHEBI:65666) is a alkaloid (CHEBI:22315) |
| crambescidin 800 (CHEBI:65666) is a carboxylic ester (CHEBI:33308) |
| crambescidin 800 (CHEBI:65666) is a guanidines (CHEBI:24436) |
| crambescidin 800 (CHEBI:65666) is a monocarboxylic acid amide (CHEBI:29347) |
| crambescidin 800 (CHEBI:65666) is a organic heteropentacyclic compound (CHEBI:38164) |
| crambescidin 800 (CHEBI:65666) is a primary amino compound (CHEBI:50994) |
| crambescidin 800 (CHEBI:65666) is a secondary alcohol (CHEBI:35681) |
| crambescidin 800 (CHEBI:65666) is a spiro compound (CHEBI:33599) |
| IUPAC Name |
|---|
| 16-{[(2S)-4-amino-2-hydroxybutyl](3-aminopropyl)amino}-16-oxohexadecyl (2S,2a'R,3'S,4'R,6''R,7S,8a'S)-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 |
| Citations |
|---|