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CHEBI:3576 - chanoclavine-I
| Formula | C16H20N2O |
| Net Charge | 0 |
| Average Mass | 256.349 |
| Monoisotopic Mass | 256.15756 |
| SMILES | CN[C@@H]1Cc2cnc3cccc(c23)[C@H]1/C=C(\C)CO |
| InChI | InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15-/m1/s1 |
| InChIKey | SAHHMCVYMGARBT-HEESEWQSSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Role: | 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) |
| chanoclavine-I (CHEBI:3576) is a benzoindole (CHEBI:38111) |
| chanoclavine-I (CHEBI:3576) is a ergot alkaloid (CHEBI:23943) |
| chanoclavine-I (CHEBI:3576) is a organic heterotricyclic compound (CHEBI:26979) |
| chanoclavine-I (CHEBI:3576) is a primary alcohol (CHEBI:15734) |
| chanoclavine-I (CHEBI:3576) is a secondary amino compound (CHEBI:50995) |
| chanoclavine-I (CHEBI:3576) is conjugate base of chanoclavine-I(1+) (CHEBI:72949) |
| Incoming Relation(s) |
| chanoclavine-I aldehyde (CHEBI:64429) has functional parent chanoclavine-I (CHEBI:3576) |
| chanoclavine-I(1+) (CHEBI:72949) is conjugate acid of chanoclavine-I (CHEBI:3576) |
| IUPAC Name |
|---|
| (2E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol |
| Synonyms | Source |
|---|---|
| chanoclavin-I | ChemIDplus |
| chanoclavine | ChemIDplus |
| Citations |
|---|