rottlerin   Click here for help

GtoPdb Ligand ID: 2611

Synonyms: mallotoxin
Comment: Rottlerin is a naturally occurring compound that was isolated from Mallotus philippinensis. Rottlerin has been reported as an ATP-competitive inhibitor of protein kinases with some selectivity for the protein kinase C family isoenzymes [1]. It can be used to differentiate between PKC isoenzymes, having around 10-fold selectivity for PKCδ over PKC α/β/γ and ~30-fold compared to PKC ε/η/ζ
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 5
Rotatable bonds 6
Topological polar surface area 144.52
Molecular weight 516.18
XLogP 5.8
No. Lipinski's rules broken 1
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Canonical SMILES O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)C=Cc1ccccc1
Isomeric SMILES O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1
InChI InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
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Compound class Natural product or derivative
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BindingDB Ligand 50126829
CAS Registry No. 82-08-6 (source: Scifinder)
ChEMBL Ligand CHEMBL34241
GtoPdb PubChem SID 135652702
PubChem CID 5281847
Search Google for chemical match using the InChIKey DEZFNHCVIZBHBI-ZHACJKMWSA-N
Search Google for chemicals with the same backbone DEZFNHCVIZBHBI
UniChem Compound Search for chemical match using the InChIKey DEZFNHCVIZBHBI-ZHACJKMWSA-N
UniChem Connectivity Search for chemical match using the InChIKey DEZFNHCVIZBHBI-ZHACJKMWSA-N
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Rottlerin (links to external site)
Cat. No. 1610