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CHEBI:86007 - bohemine

ChEBI IDCHEBI:86007
ChEBI Namebohemine
Stars
DefinitionPurine substituted on C-2, C-6 and N-9 with (3-hydroxypropyl)amino, benzylamino and isopropyl groups respectively; a synthetic, cell-permeable, cyclin-dependent kinase (CDK) inhibitor that is structurally similar to olomoucine and roscovitine.
Last Modified12 June 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC18H24N6O
Net Charge0
Average Mass340.431
Monoisotopic Mass340.20116
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21
InChIInChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)
InChIKeyOPQGFIAVPSXOBO-UHFFFAOYSA-N
Roles Classification
Biological Role:
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cyclin-dependent kinase (EC 2.7.11.22).
ChEBI Ontology
Outgoing Relation(s)
bohemine (CHEBI:86007) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665)
bohemine (CHEBI:86007) is a purines (CHEBI:26401)
IUPAC Name 
3-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
Synonyms  Source
2-[(3-hydroxypropyl)amino]-6-benzylamino-9-isopropylpurineIUPAC
3-{[6-(benzylamino)-9-isopropyl-9H-purin-2-yl]amino}propan-1-olIUPAC
Registry NumbersSources
Reaxys:8716256Reaxys
Citations