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Ingenol 3-monobenzoate

CAT: 0931-T200640-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T200640-01Size:100 mg
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CAS Number
83036-64-0
Target
PKC
Related Pathways
Cytoskeletal Signaling, Chromatin/Epigenetic
Bioactivity
Ingenol 3-monobenzoate (Ingenol 3-benzoate) acts as an aversive inducing agent. It binds to and activates protein kinase C (PKC) with a Ki of 0.14 nM. This activation inhibits the gene expression of phosphoenolpyruvate carboxykinase, thereby suppressing gluconeogenesis and increasing blood cortisol levels, which results in food aversion.
Smiles
O[C@@]12[C@@]3(C(=O)[C@]([C@]4([C@@](C[C@H]3C)(C4(C)C)[H])[H])(C=C(CO)[C@H]1O)[H])C=C(C)[C@@H]2OC(=O)C5=CC=CC=C5
Molecular Formula
C27H32O6
Molecular Weight
452.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ingenol 3-benzoate
CAS Number83036-64-0
PubChem CID73349295
IUPAC Name[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
Molecular FormulaC27H32O6
Molecular Weight452.5
XLogP2.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity927
SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)O)CO
InChI
InChI=1S/C27H32O6/c1-14-12-26-15(2)10-19-20(25(19,3)4)18(22(26)30)11-17(13-28)21(29)27(26,32)23(14)33-24(31)16-8-6-5-7-9-16/h5-9,11-12,15,18-21,23,28-29,32H,10,13H2,1-4H3/t15-,18+,19-,20+,21-,23+,26+,27+/m1/s1
InChIKey
VYLJAGRINUHTSF-KNOVOCADSA-N
Chemical Structure
2D Structure
2D structure of Ingenol 3-benzoate
CAS: 83036-64-0
CID: 73349295
Formula: C27H32O6
MW: 452.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.5
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass452.21988874
Monoisotopic Mass452.21988874
Topological Polar Surface Area104 Ų
Heavy Atom Count33
Formal Charge0
Complexity927
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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