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Chemical structure of HE 3286

GC69216

HE 3286

Also known as (3S,7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol

HE 3286 is a synthetic derivative of the natural anti-inflammatory steroid β-AET· HE 3286 is an orally active partial inhibitor of NF-κB· It reduces pro-inflammatory signals, including IL-6 and matrix metalloproteinase 3· HE 3286 can freely cross the blood-brain barrier in mice· HE 3286 can be used for research on ulcerative colitis, arthritis, and experimental autoimmune encephalomyelitis

ChemicalCAS1001100-69-1MW330.46FormulaC21H30O3
CAS number
1001100-69-1
Molecular weight
330.46
Formula
C21H30O3
Solubility
DMSO ： 100 mg/mL (302·61 mM; Need ultrasonic)
InChIKey
JJKOQZHWYLMASZ-FJWDNACWSA-N
Catalogue number
GC69216
Brand
GLPBIO
Computed properties PubChem CID 16739648 · XLogP 2.2 · TPSA 60.7 Ų · H-bond donors 3
XLogP
2.2
TPSA
60.7 Ų
H-bond donors
3
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
24

SMILES C[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C)O)O

Computed descriptors from PubChem (CID 16739648), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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