Dehydrobruceine B

CAT: 0931-T75485-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T75485-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

53730-90-8

Target

Nrf2, Others, Apoptosis, Bcl-2 Family

Related Pathways

Apoptosis, Others, Immunology/Inflammation

Bioactivity

Dehydrobruceine B, a quassinoid isolated from Brucea javanica, demonstrates a synergistic effect with Cisplatin in inducing apoptosis through the mitochondrial pathway. It enhances the expression of apoptosis-inducing factor (AIF) and Bax while inhibiting Keap1-Nrf2 [1].

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Dehydrobruceine B

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

CAS Number	53730-90-8
PubChem CID	101967133
IUPAC Name	methyl (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 Formula	C23H26O11
Molecular Weight	478.4
XLogP	0.1
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Heavy Atom Count	34
Formal Charge	0
Complexity	1090

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

CAS: 53730-90-8

CID: 101967133

Formula: C23H26O11

MW: 478.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	478.4
XLogP3	0.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	478.14751164
Monoisotopic Mass	478.14751164
Topological Polar Surface Area	166 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-N8257-01	Dehydrobruceine A
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Dehydrobruceine B

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