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Obacunone

CAT: 1410-M19073-07Size: 200 mgDry Ice: NoHazardous: No
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CAT#:1410-M19073-07Size:200 mg
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Description
Obacunone has cytotoxicity in androgen-dependent human prostate Y cells. Obacunone exerts an antivirulence effect on S. Typhimurium and may serve as a lead compound for development of antivirulence strategies for S. Typhimurium.
CAS Number
751-03-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
454.5
Molecular Formula
C26H30O7
Notes
Research use only, not for human use.
Receptor
P38 MAPK

Chemical Information

Obacunone

Obacunone is a limonoid.

CAS Number751-03-1
PubChem CID119041
IUPAC Name(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
Molecular FormulaC26H30O7
Molecular Weight454.5
XLogP3.2
Topological Polar Surface Area95.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity985
SMILES
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C
InChI
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
InChIKey
MAYJEFRPIKEYBL-OASIGRBWSA-N
Chemical Structure
2D Structure
2D structure of Obacunone
CAS: 751-03-1
CID: 119041
Formula: C26H30O7
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass454.19915329
Monoisotopic Mass454.19915329
Topological Polar Surface Area95.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity985
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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