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CHEBI:59912 - dihydroergocristine

ChEBI IDCHEBI:59912
ChEBI Namedihydroergocristine
Stars
DefinitionErgocristine in which a single bond replaces the double bond between positions 9 and 10. It is used as the mesylate salt for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease.
Last Modified22 February 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC35H41N5O5
Net Charge0
Average Mass611.743
Monoisotopic Mass611.31077
SMILES[H][C@@]12Cc3cnc4cccc(c34)[C@@]1([H])C[C@@H](C(=O)N[C@]1(C(C)C)O[C@]3(O)N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@]13[H])CN2C
InChIInChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1
InChIKeyDEQITUUQPICUMR-HJPBWRTMSA-N
Roles Classification
Biological Roles:
adrenergic antagonist  An agent that binds to but does not activate adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Applications:
vasodilator agent  A drug used to cause dilation of the blood vessels.
adrenergic antagonist  An agent that binds to but does not activate adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists.
ChEBI Ontology
Outgoing Relation(s)
dihydroergocristine (CHEBI:59912) has functional parent ergocristine (CHEBI:4821)
dihydroergocristine (CHEBI:59912) has parent hydride ergotaman (CHEBI:36185)
dihydroergocristine (CHEBI:59912) has role adrenergic antagonist (CHEBI:37887)
dihydroergocristine (CHEBI:59912) has role vasodilator agent (CHEBI:35620)
dihydroergocristine (CHEBI:59912) is a ergot alkaloid (CHEBI:23943)
Incoming Relation(s)
dihydroergocristine mesylate (CHEBI:31490) has part dihydroergocristine (CHEBI:59912)
IUPAC Name 
(10αH)-5'α-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman
Synonyms  Source
9,10-dihydroergocristineChEBI
DHECChEBI
Manual XrefsDatabases
D07834KEGG DRUG
LSM-4200LINCS
887DrugCentral
Registry NumbersSources
Beilstein:79043Beilstein
CAS:17479-19-5KEGG DRUG
CAS:17479-19-5ChemIDplus