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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 |
|---|---|---|---|
| Batzella (ITIS:659394) | - | DOI (10.1021/jo00110a021) | |
| Crambe crambe (ncbitaxon:3722) | - | DOI (10.1021/jo00019a049) | |
| 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: | 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. 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. |
| 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 |
|---|