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AA-861

CAT: 1410-M16020-01Size: 1 EachDry Ice: NoHazardous: No
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Description
AA-861 (Docebenone) is a potent, selective 5-Lipoxygenase (5-LO) inhibitor with IC50 of 0.8 uM.
CAS Number
80809-81-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
326.436
Molecular Formula
C21H26O3
Notes
Research use only, not for human use.
Receptor
Lipoxygenase

Chemical Information

Docebenone

Docebenone is a member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has a role as a ferroptosis inhibitor and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of 1,4-benzoquinones, a primary alcohol and an acetylenic compound.

CAS Number80809-81-0
PubChem CID1967
IUPAC Name2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Molecular FormulaC21H26O3
Molecular Weight326.4
XLogP3.9
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity692
SMILES
CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C
InChI
InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
InChIKey
WDEABJKSGGRCQA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Docebenone
CAS: 80809-81-0
CID: 1967
Formula: C21H26O3
MW: 326.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.4
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass326.18819469
Monoisotopic Mass326.18819469
Topological Polar Surface Area54.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity692
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3606018-01AA-861
JH920428TAK-861
GTR19275333-01CRBN ligand-861
VAng-Lsx2269-inquireRecombinant Borrelia Hermsii mutS Protein (aa 1-861)
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315601FAK (Ab-861)
VAng-Cr0576-1mgEcoliRecombinant Pseudomonas Aeruginosa opgH Protein (aa 1-861)
VAng-Lsx03521-inquireRecombinant Haemophilus Influenzae mutS Protein (aa 1-861)
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