CHEBI:59912 - dihydroergocristine

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ChEBI Name dihydroergocristine
ChEBI ID CHEBI:59912
Definition Ergocristine 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C35H41N5O5
Net Charge 0
Average Mass 611.73050
Monoisotopic Mass 611.311
InChI InChI=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
InChIKey DEQITUUQPICUMR-HJPBWRTMSA-N
SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C
Roles Classification
Biological Role(s): 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.
(via alkaloid )
Application(s): adrenergic antagonist
An agent that binds to but does not activate adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists.
vasodilator agent
A drug used to cause dilation of the blood vessels.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
9,10-dihydroergocristine ChEBI
DHEC ChEBI
Manual Xrefs Databases
887 DrugCentral
D07834 KEGG DRUG
LSM-4200 LINCS
View more database links
Registry Numbers Types Sources
17479-19-5 CAS Registry Number KEGG DRUG
17479-19-5 CAS Registry Number ChemIDplus
79043 Beilstein Registry Number Beilstein
Last Modified
22 February 2017