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CHEBI:72849 - agigenin

Default Structure
ChEBI IDCHEBI:72849
ChEBI Nameagigenin
Stars
DefinitionAn oxaspiro compound that is (25R)-5α-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2α,3β,6β stereoisomer).
Last Modified21 March 2013
Submitternamrata
DownloadsMolfile
FormulaC27H44O5
Net Charge0
Average Mass448.644
Monoisotopic Mass448.31887
SMILES[H][C@@]12C[C@@H](O)[C@@]3([H])C[C@@H](O)[C@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]12[H]
InChIInChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1
InChIKeyFYRLHXNMINIDCB-LEGLVIAUSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
agigenin (CHEBI:72849) has parent hydride (25R)-5α-spirostan (CHEBI:35539)
agigenin (CHEBI:72849) has role antineoplastic agent (CHEBI:35610)
agigenin (CHEBI:72849) has role metabolite (CHEBI:25212)
agigenin (CHEBI:72849) is a 2α-hydroxy steroid (CHEBI:36858)
agigenin (CHEBI:72849) is a 3β-hydroxy steroid (CHEBI:36836)
agigenin (CHEBI:72849) is a organic heterohexacyclic compound (CHEBI:51914)
agigenin (CHEBI:72849) is a oxaspiro compound (CHEBI:37948)
Incoming Relation(s)
leucospiroside A (CHEBI:66574) has functional parent agigenin (CHEBI:72849)
IUPAC Name 
(2α,3β,5α,6β,25R)-spirostan-2,3,6-triol
Manual XrefsDatabases
LMST01080015LIPID MAPS
Registry NumbersSources
Reaxys:4821095Reaxys
CAS:55332-76-8ChemIDplus
Citations