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Brusatol

CAT: 0931-TQ0211-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TQ0211-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14907-98-3
Target
Ferroptosis, Apoptosis, Nrf2
Related Pathways
Immunology/Inflammation, Apoptosis
Purity
0.9995
Bioactivity
Brusatol (NSC-172924) is a natural product isolated from the Brucea javanica plant. It inhibits Nrf2.
Smiles
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O
Molecular Formula
C26H32O11
Molecular Weight
520.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Brusatol

Brusatol is a triterpenoid.

CAS Number14907-98-3
PubChem CID73432
IUPAC Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Molecular FormulaC26H32O11
Molecular Weight520.5
XLogP0.9
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity1150
SMILES
CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O
InChI
InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
InChIKey
ZZZYHIMVKOHVIH-VILODJCFSA-N
Chemical Structure
2D Structure
2D structure of Brusatol
CAS: 14907-98-3
CID: 73432
Formula: C26H32O11
MW: 520.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.5
XLogP30.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass520.19446183
Monoisotopic Mass520.19446183
Topological Polar Surface Area166 Ų
Heavy Atom Count37
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA2729-5.1Brusatol

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