CHEBI:86007 - bohemine

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ChEBI Name bohemine
ChEBI ID CHEBI:86007
Definition Purine 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C18H24N6O
Net Charge 0
Average Mass 340.42280
Monoisotopic Mass 340.20116
InChI InChI=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)
InChIKey OPQGFIAVPSXOBO-UHFFFAOYSA-N
SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc12
Roles Classification
Biological Role(s): 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).
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ChEBI Ontology
Outgoing 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 Sources
2-[(3-hydroxypropyl)amino]-6-benzylamino-9-isopropylpurine IUPAC
3-{[6-(benzylamino)-9-isopropyl-9H-purin-2-yl]amino}propan-1-ol IUPAC
Registry Number Type Source
8716256 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
11181503 PubMed citation Europe PMC
12487731 PubMed citation Europe PMC
12667701 PubMed citation Europe PMC
19003322 PubMed citation Europe PMC
22250642 PubMed citation Europe PMC
24675180 PubMed citation Europe PMC
26024233 PubMed citation Europe PMC
Last Modified
12 June 2015