Coumberone

CAT: 0804-HY-D1341-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-D1341-04Size:25 mg

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Description

Coumberone is a metabolic fluorogenic probe, and isoform-selective substrate for all AKR1C isoforms. Coumberone can be reduced by all four members of the AKR1C family to its fluorescent alcohol coumberol. Coumberone can be used for the research of AKR1C[1][2].

CAS Number

878019-47-7

UNSPSC

12171500

Target

Fluorescent Dye

Type

Dye Reagents

Related Pathways

Others

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/coumberone.html

Purity

99.95

Solubility

DMSO : 16.67 mg/mL (ultrasonic; warming; heat to 70°C)

Smiles

O=C1OC2=C(C(C(C3=CC=CC=C3)=O)=C1)C=C4C5=C2CCCN5CCC4

Molecular Formula

C22H19NO3

Molecular Weight

345.39

References & Citations

[1]Jamieson SM, et al. A novel fluorometric assay for aldo-keto reductase 1C3 predicts metabolic activation of the nitrogen mustard prodrug PR-104A in human leukaemia cells. Biochem Pharmacol. 2014;88 (1) :36-45.|[2]Halim M, et al. Imaging induction of cytoprotective enzymes in intact human cells: coumberone, a metabolic reporter for human AKR1C enzymes reveals activation by panaxytriol, an active component of red ginseng. J Am Chem Soc. 2008;130 (43) :14123-14128.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Dye Reagents

Clinical Information

No Development Reported

Chemical Information

Coumberone

CAS Number	878019-47-7
PubChem CID	11588246
IUPAC Name	6-benzoyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
Molecular Formula	C22H19NO3
Molecular Weight	345.4
XLogP	3.9
Topological Polar Surface Area	46.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	26
Formal Charge	0
Complexity	621

SMILES

C1CC2=CC3=C(C4=C2N(C1)CCC4)OC(=O)C=C3C(=O)C5=CC=CC=C5

InChI

InChI=1S/C22H19NO3/c24-19-13-17(21(25)14-6-2-1-3-7-14)18-12-15-8-4-10-23-11-5-9-16(20(15)23)22(18)26-19/h1-3,6-7,12-13H,4-5,8-11H2

InChIKey

DGJJSADMDWUKOJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 878019-47-7

CID: 11588246

Formula: C22H19NO3

MW: 345.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	345.4
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	345.13649347
Monoisotopic Mass	345.13649347
Topological Polar Surface Area	46.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	621
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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Catalog	Name
HY-D1342-01	Coumberol

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GTR19341614	Coumberone

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