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ergocristine

CHEBI:CHEBI_4821

Definition

Ergotaman bearing benzyl, hydroxy, and isopropyl groups at the 5', 12' and 2' positions, respectively, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid.

Chemical Information

Molecular Formula
C35H39N5O5
Molecular Mass
609.71470
Charge
0
SMILES
[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](Cc5ccccc5)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34
InChI
InChI=1S/C35H39N5O5/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/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
InChIKey
HEFIYUQVAZFDEE-MKTPKCENSA-N

Alternative Names

  • 5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
  • ergocristine
  • Ergocristine
  • ergocrystine

Drug Classification

Important Medical Information

⚕️ This information is sourced from ChEBI (Chemical Entities of Biological Interest) database and is intended for educational purposes only.

  • Always consult with a healthcare professional before starting, stopping, or modifying any medication.
  • Side effects may vary and this list may not be comprehensive.
  • Drug interactions may occur with other medications.

Additional Identifiers

oboInOwl#hasDbXref
KNApSAcK:C00001720
core#notation
CHEBI:4821

Additional References

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Additional Attributes

oboInOwl#hasOBONamespace
chebi_ontology
oboInOwl#hasDbXref
KNApSAcK:C00001720
oboInOwl#id
CHEBI:4821
core#notation
CHEBI:4821
oboInOwl#hasAlternativeId
CHEBI:587000
oboInOwl#inSubset
http://purl.obolibrary.org/obo/chebi#3_STAR
chebi#has_parent_hydride
http://purl.obolibrary.org/obo/CHEBI_36185
22-rdf-syntax-ns#type
http://www.w3.org/2002/07/owl#Class
chebi#has_functional_parent
http://purl.obolibrary.org/obo/CHEBI_59912
owl#annotatedSource
t228093
owl#someValuesFrom
t255334