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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:dihydroergocristine
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Accession:CHEBI:59912 term browser browse the term
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.
Synonyms:exact_synonym: (10alphaH)-5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman
 related_synonym: 9,10-dihydroergocristine;   DHEC;   Formula=C35H41N5O5;   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
 xref: Beilstein:79043;   CAS:17479-19-5;   Drug_Central:887;   KEGG:D07834;   LINCS:LSM-4200



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Path 1
Term Annotations click to browse term
  CHEBI ontology 20089
    role 20042
      application 19781
        pharmaceutical 19624
          drug 19655
            cardiovascular drug 7726
              vasodilator agent 5846
                dihydroergocristine 0
                  dihydroergocristine mesylate + 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 20089
    subatomic particle 20058
      composite particle 20058
        hadron 20088
          baryon 20088
            nucleon 20088
              atomic nucleus 20088
                atom 20058
                  main group element atom 19960
                    p-block element atom 19990
                      carbon group element atom 19916
                        carbon atom 19909
                          organic molecular entity 19909
                            organic group 18988
                              cyclic organic group 1876
                                organic heterobicyclic ring 1877
                                  indole skeleton 1876
                                    indole alkaloid 1877
                                      terpenoid indole alkaloid 1479
                                        hemiterpenoid indole alkaloid 27
                                          ergot alkaloid 27
                                            ergocristine 2
                                              dihydroergocristine 0
                                                dihydroergocristine mesylate + 0
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