Bruceine A

CAT: 0013-GTR19171141-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19171141-01Size:1 mg

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Description

Bruceine A (NSC-31616), a natural quassinoid isolated from Brucea javanica, is a research compound with demonstrated anti-parasitic activity. Studies indicate its potential for canine babesiosis treatment, supported by in vitro assays and in vivo experimental models investigating its mechanism of action.

CAS Number

25514-31-2

Product Name Alternative

Inhibitor, NSC 310616, NSC 31616, inhibit, NSC310616, NSC-310616, NSC31616, NSC-31616, Parasite, Bruceine A, Antibiotic, Dihydrobrusatol

Field of Research

Cell Biology, Infectious Disease & Virology, Metabolism Research, Signal Transduction

Purity

99.13% (May vary between batches)

Solubility

10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (3.83 mM) ; DMSO:26.39 mg/mL (50.5 mM)

Smiles

[H][C@]12[C@@H] (OC (=O) CC (C) C) C (=O) O[C@]3 ([H]) C[C@@]4 ([H]) C (C) =C (O) C (=O) C[C@]4 (C) [C@@]4 ([H]) [C@@H] (O) [C@H] (O) [C@]1 (OC[C@@]234) C (=O) OC

Molecular Formula

C26H34O11

Molecular Weight

522.54

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Bruceine A

Bruceine A is a quassinoid.

CAS Number	25514-31-2
PubChem CID	160006
IUPAC Name	methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Molecular Formula	C26H34O11
Molecular Weight	522.5
XLogP	0.7
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Heavy Atom Count	37
Formal Charge	0
Complexity	1100

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)CC(C)C)(OC5)C(=O)OC)O)O)C)O

InChI

InChI=1S/C26H34O11/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/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

InChIKey

LPZSTPCYWWRQFU-VILODJCFSA-N

Chemical Structure

2D Structure

CAS: 25514-31-2

CID: 160006

Formula: C26H34O11

MW: 522.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	522.5
XLogP3	0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	522.21011190
Monoisotopic Mass	522.21011190
Topological Polar Surface Area	166 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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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Alternative Products

Catalog	Name
HY-N0841-01	Bruceine A
TBW00013	Bruceine D
YMB03838-01	Bruceine J
TN1128-01	Bruceine E
MBS5790676	Bruceine C
T5768-01	Bruceine B
TBZ0113	Bruceine H

Bruceine A

Chemical Information

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