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Bruceine A

CAS No.:
25514-31-2
Catalog Number:
AG00BF2L
Molecular Formula:
C26H34O11
Molecular Weight:
522.5416
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%
1 week
United States
$265
- +
10mg
98%
1 week
United States
$348
- +
Product Description
Catalog Number:
AG00BF2L
Chemical Name:
Bruceine A
CAS Number:
25514-31-2
Molecular Formula:
C26H34O11
Molecular Weight:
522.5416
MDL Number:
MFCD28167765
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
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
InChI Key:
LPZSTPCYWWRQFU-VILODJCFSA-N
SMILES:
COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O
NSC Number:
310616
Properties
Complexity:
1100  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
10  
Defined Bond Stereocenter Count:
0
Exact Mass:
522.21g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
522.547g/mol
Monoisotopic Mass:
522.21g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7  
Literature
Title Journal
In vivo anthelmintic activity of bruceine A and bruceine D from Brucea javanica against Dactylogyrus intermedius (Monogenea) in goldfish (Carassius auratus). Veterinary parasitology 20110419
NF-kappaB inhibitors from Brucea javanica exhibiting intracellular effects on reactive oxygen species. Anticancer research 20100901
Bioactivity-guided isolation of cytotoxic constituents of Brucea javanica collected in Vietnam. Bioorganic & medicinal chemistry 20090315
Evaluation of efficacy of bruceine A, a natural quassinoid compound extracted from a medicinal plant, Brucea javanica, for canine babesiosis. The Journal of veterinary medical science 20090101
Screening of Indonesian medicinal plant extracts for antibabesial activity and isolation of new quassinoids from Brucea javanica. Journal of natural products 20071001
Properties