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Dimethylaminomicheliolide HCl

CAT: 0013-GTR19219677-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219677-01Size:1 mg
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Description
Dimethylaminomicheliolide HCl is a small molecule with demonstrated anti-inflammatory and anti-tumor potential. It suppresses glioblastoma cell proliferation in vitro by selectively targeting pyruvate kinase PKM2 and disrupting cancer cell metabolism. This mechanism supports its investigation in oncology and inflammation-related research fields.
CAS Number
1403357-80-1
Product Name Alternative
Dimethylaminomicheliolide HCl, 11βH,13dihydro13dimethylaminomicheliolidehydrochloride, PKM2
Field of Research
Metabolism Research
Purity
99.55% (May vary between batches)
Solubility
DMSO:50 mg/mL (151.58 mM)
Smiles
C[C@]1 (O) [C@@]2 ([C@@]3 ([C@] ([C@H] (CN (C) C) C (=O) O3) (CCC (C) =C2CC1) [H]) [H]) [H].Cl
Molecular Formula
C17H28ClNO3
Molecular Weight
329.86
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dimethylaminomicheliolide HCl
CAS Number1403357-80-1
PubChem CID54589107
IUPAC Name(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one;hydrochloride
Molecular FormulaC17H28ClNO3
Molecular Weight329.9
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count22
Formal Charge0
Complexity484
SMILES
CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)[C@@H](C(=O)O3)CN(C)C)(C)O.Cl
InChI
InChI=1S/C17H27NO3.ClH/c1-10-5-6-12-13(9-18(3)4)16(19)21-15(12)14-11(10)7-8-17(14,2)20;/h12-15,20H,5-9H2,1-4H3;1H/t12-,13-,14-,15-,17+;/m0./s1
InChIKey
ZKHJWBSQJWCFMA-GMFVQMBMSA-N
Chemical Structure
2D Structure
2D structure of Dimethylaminomicheliolide HCl
CAS: 1403357-80-1
CID: 54589107
Formula: C17H28ClNO3
MW: 329.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight329.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass329.1757714
Monoisotopic Mass329.1757714
Topological Polar Surface Area49.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity484
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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