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Dehydrobruceine B

CAT: 0013-GTR19220371-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19220371-01Size:5 mg
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Description
Dehydrobruceine B is a quassinoid from Brucea javanica that synergizes with Cisplatin to promote mitochondrial apoptosis. It functions by upregulating AIF and Bax while suppressing the Keap1-Nrf2 pathway. This compound is utilized in cancer research for studying combination therapies in both cellular and animal models.
CAS Number
53730-90-8
Field of Research
Cell Biology, Immunology & Inflammation
Smiles
C (OC) (=O) [C@]12[C@]3 ([C@]4 ([C@@] ([C@]5 (C) C (C[C@]4 (OC (=O) [C@@H]3OC (C) =O) [H]) =C (C) C (=O) C (O) =C5) ([C@@H] (O) [C@@H]1O) [H]) CO2) [H]
Molecular Formula
C23H26O11
Molecular Weight
478.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dehydrobruceine B

Dehydrobruceine B has been reported in Brucea javanica with data available.

CAS Number53730-90-8
PubChem CID101967133
IUPAC Namemethyl (1R,2S,3R,6R,13S,14R,15R,16S,17S)-3-acetyloxy-11,15,16-trihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
Molecular FormulaC23H26O11
Molecular Weight478.4
XLogP0.1
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity1090
SMILES
CC1=C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC
InChI
InChI=1S/C23H26O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h6,12,14-18,25,27-28H,5,7H2,1-4H3/t12-,14-,15-,16-,17-,18+,21+,22-,23+/m1/s1
InChIKey
JXTROYJRNXSSKW-XUVISEOFSA-N
Chemical Structure
2D Structure
2D structure of Dehydrobruceine B
CAS: 53730-90-8
CID: 101967133
Formula: C23H26O11
MW: 478.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.4
XLogP30.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass478.14751164
Monoisotopic Mass478.14751164
Topological Polar Surface Area166 Ų
Heavy Atom Count34
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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