Bardoxolone

CAT: 0931-T2915-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T2915-01Size:5 mg

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CAS Number

218600-44-3

Target

SARS-CoV, Necroptosis, Nrf2, Virus Protease

Related Pathways

Microbiology/Virology, Immunology/Inflammation, Apoptosis

Purity

0.9919

Bioactivity

Bardoxolone (CDDO) is a synthetic oleanane triterpenoid that blocks the cellular synthesis of inducible nitric oxide synthase and inducible COX-2 in INF-γ-activated mouse macrophages with an IC50 value of 0.4 nM. By suppressing reactive oxygen and nitrogen species (ROS/RNS) formation, it promotes the cellular control of ROS/RNS levels that would lead to DNA damage associated with tumorigenesis. In various Y cell lines, Bardoxolone has been shown to specifically inhibit proliferation and induce apoptosis. Mechanism studies revealed that Bardoxolone is a ligand for peroxisome proliferator-activated receptor γ, and also that it induces genes regulated by Nrf2, including heme oxygenase-1 and eotaxin-1, which play a role in antioxidant response element signaling activity.

Smiles

CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@H]2C1)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)C2CC[C@@]31C)C(O)=O

Molecular Formula

C31H41NO4

Molecular Weight

491.66

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Bardoxolone

Bardoxolone is a member of cyclohexenones.

CAS Number	218600-44-3
PubChem CID	400010
IUPAC Name	(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid
Molecular Formula	C31H41NO4
Molecular Weight	491.7
XLogP	6.4
Topological Polar Surface Area	95.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	36
Formal Charge	0
Complexity	1200

SMILES

C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)O

InChI

InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1

InChIKey

TXGZJQLMVSIZEI-UQMAOPSPSA-N

Chemical Structure

2D Structure

CAS: 218600-44-3

CID: 400010

Formula: C31H41NO4

MW: 491.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	491.7
XLogP3	6.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	491.30355879
Monoisotopic Mass	491.30355879
Topological Polar Surface Area	95.2 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	1200
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
FLB29884-01	Bardoxolone
262095-01	Bardoxolone methyl
S6647-25mg	Bardoxolone (CDDO)

Bardoxolone

Chemical Information

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