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Dienone B

CAT: 0013-GTR19224435-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224435-01Size:100 mg
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Description
Dienone B is a cytotoxic secondary metabolite derived from tyrosine, originally isolated from the marine sponges Verongia aerophoba and Aplysina aerophoba. This compound is utilized in biochemical research to study its cytotoxic mechanisms and potential as a lead structure in anticancer drug discovery, primarily through in vitro assays.
CAS Number
17194-81-9
Field of Research
Infectious Disease & Virology
Smiles
O=C (N) CC1 (O) C=C (Br) C (=O) C (Br) =C1
Molecular Formula
C8H7Br2NO3
Molecular Weight
324.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dienone B

a cytotoxic secondary metabolite from tyrosine as isolated from the sponges Verongia aerophoba & Aplysina aerophoba; structure given in second source

CAS Number17194-81-9
PubChem CID100324
IUPAC Name2-(3,5-dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide
Molecular FormulaC8H7Br2NO3
Molecular Weight324.95
XLogP1
Topological Polar Surface Area80.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity338
SMILES
C1=C(C(=O)C(=CC1(CC(=O)N)O)Br)Br
InChI
InChI=1S/C8H7Br2NO3/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H2,11,12)
InChIKey
OPJJYFWUWHEWDE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dienone B
CAS: 17194-81-9
CID: 100324
Formula: C8H7Br2NO3
MW: 324.95
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.95
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass324.87722
Monoisotopic Mass322.87927
Topological Polar Surface Area80.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity338
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5781052Dienone B
OR1045476-012-Benzylcyclohexa-2,4-dienone
RG-I130904-014-Iminocyclohexa-2,5-Dienone
TRC-C420570-250MG(2Z,11E)-Cyclododeca-2,11-dienone
HY-W011422-012,6-Dibromo-4- (chloroimino) cyclohexa-2,5-dienone
RG-H250449-014- ((4-Hydroxyphenyl) Imino) Cyclohexa-2,5-Dienone
289739-012,3,4,5-Tetraphenylcyclopenta-2,4-dienone
TRC-B434150-500MG4-(Bis(4-Hydroxyphenyl)methylene)cyclohexa-2,5-dienone
OR1003668-012,3,4,5,6,6-Hexachlorocyclohexa-2,4-dienone
OR1056119-012,6-Di-tert-butyl-4-ethylidenecyclohexa-2,5-dienone

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