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DHMEQ racemate

CAT: 0013-GTR19206059-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206059-01Size:25 mg
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Description
DHMEQ racemate is a small molecule inhibitor of NF-κB signaling. Its biological activity is less potent compared to its enantiomerically pure (-) -DHMEQ form. This compound is utilized in research to study inflammation, cancer, and apoptosis pathways in both cellular and animal models.
CAS Number
287194-38-1
Field of Research
Signal Transduction
Smiles
O[C@@H]1[C@]2 ([C@] (O2) (C (=O) C=C1NC (=O) C3=C (O) C=CC=C3) [H]) [H]
Molecular Formula
C13H11NO5
Molecular Weight
261.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dehydroxymethylepoxyquinomicin

an NF-kappaB inhibitor; structure in first source

CAS Number287194-38-1
PubChem CID9881652
IUPAC Name2-hydroxy-N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
Molecular FormulaC13H11NO5
Molecular Weight261.23
XLogP0
Topological Polar Surface Area99.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity446
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC(=O)[C@@H]3[C@H]([C@H]2O)O3)O
InChI
InChI=1S/C13H11NO5/c15-8-4-2-1-3-6(8)13(18)14-7-5-9(16)11-12(19-11)10(7)17/h1-5,10-12,15,17H,(H,14,18)/t10-,11+,12-/m0/s1
InChIKey
IUOMATKBBPCLFR-TUAOUCFPSA-N
Chemical Structure
2D Structure
2D structure of Dehydroxymethylepoxyquinomicin
CAS: 287194-38-1
CID: 9881652
Formula: C13H11NO5
MW: 261.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight261.23
XLogP30
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass261.06372245
Monoisotopic Mass261.06372245
Topological Polar Surface Area99.2 Ų
Heavy Atom Count19
Formal Charge0
Complexity446
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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