EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:31490 - dihydroergocristine mesylate

Default Structure
ChEBI IDCHEBI:31490
ChEBI Namedihydroergocristine mesylate
Stars
DefinitionThe methanesulfonic acid salt of dihydroergocristine. It has been used as the for the symptomatic treatment of mental deterioration associated with cerebrovascular insufficiency and in peripheral vascular disease. It is also a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia.
Last Modified26 October 2021
DownloadsMolfile
FormulaC35H41N5O5.CH4O3S
Net Charge0
Average Mass707.850
Monoisotopic Mass707.29888
SMILESCS(=O)(=O)O.[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.CH4O3S/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;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1
InChIKeySPXACGZWWVIDGR-SPZWACKZSA-N
Roles Classification
Biological Role:
alpha-adrenergic antagonist  An agent that binds to but does not activate α-adrenergic receptors thereby blocking the actions of endogenous or exogenous α-adrenergic agonists. α-Adrenergic antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma.
Applications:
geroprotector  Any compound that supports healthy aging, slows the biological aging process, or extends lifespan.
vasodilator agent  A drug used to cause dilation of the blood vessels.
alpha-adrenergic antagonist  An agent that binds to but does not activate α-adrenergic receptors thereby blocking the actions of endogenous or exogenous α-adrenergic agonists. α-Adrenergic antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma.
ChEBI Ontology
Outgoing Relation(s)
dihydroergocristine mesylate (CHEBI:31490) has part dihydroergocristine (CHEBI:59912)
dihydroergocristine mesylate (CHEBI:31490) has role geroprotector (CHEBI:176497)
dihydroergocristine mesylate (CHEBI:31490) has role vasodilator agent (CHEBI:35620)
dihydroergocristine mesylate (CHEBI:31490) has role α-adrenergic antagonist (CHEBI:37890)
dihydroergocristine mesylate (CHEBI:31490) is a methanesulfonate salt (CHEBI:38037)
Incoming Relation(s)
ergoloid mesylate (CHEBI:34706) has part dihydroergocristine mesylate (CHEBI:31490)
IUPAC Name 
(10αH)-5'α-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate
Synonyms  Source
5'alpha-Benzyl-9,10alpha-dihydro-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione monomethanesulphonateKEGG COMPOUND
9,10-dihydroergocristine mesilateChEBI
9,10-dihydroergocristine mesylateChEBI
9,10-dihydroergocristine methanesulfonateChemIDplus
dihydroergocristine mesilateChEBI
Dihydroergocristine mesylateKEGG COMPOUND
Manual XrefsDatabases
392057ChemSpider
C13168KEGG COMPOUND
D07833KEGG DRUG
DBSALT002618DrugBank
Registry NumbersSources
Beilstein:3896115Beilstein
CAS:24730-10-7KEGG COMPOUND
CAS:24730-10-7ChemIDplus
Citations