Statements (23)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:chemical_compound
alkaloid |
| gptkbp:ATCCode |
nan
|
| gptkbp:CASNumber |
511-09-1
|
| gptkbp:chemicalFormula |
C35H39N5O5
|
| gptkbp:drugClass |
vasoconstrictor
|
| gptkbp:foundIn |
gptkb:Claviceps_purpurea
|
| gptkbp:hasBiologicalActivity |
alpha-adrenergic agonist
|
| gptkbp:hasInChIKey |
JXKQIEJQZVJQGU-IBOSZNHHSA-N
|
| gptkbp:hasSMILES |
CC1=C2C3=C(C=C1)NC4=CC=CC=C4C5=CC=CC=C5N3C(=O)N(C2)CC6CN7C8=CC=CC=C8C(=O)N7C6
|
| gptkbp:hasUNII |
1J9F5R8L5K
|
| https://www.w3.org/2000/01/rdf-schema#label |
ergocristine
|
| gptkbp:isomerOf |
ergocristinine
|
| gptkbp:IUPACName |
(6aR,9R)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-2,3,4,5,6,10a,10b-octahydro-1H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-9-yl]methyl-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
|
| gptkbp:meltingPoint |
176-178 °C
|
| gptkbp:molecularWeight |
609.71 g/mol
|
| gptkbp:PubChem_CID |
5464096
DB13167 |
| gptkbp:source |
gptkb:ergot_fungus
|
| gptkbp:toxicity |
toxic in high doses
|
| gptkbp:usedFor |
research chemical
|
| gptkbp:bfsParent |
gptkb:alkaloid
|
| gptkbp:bfsLayer |
6
|