Coumberol is a fluorescent substrate for AKR1C3 protein. Coumberol may be utilized in AKR1C3 research.

Physicochemical Properties

Molecular Formula	C22H21NO3
Molecular Weight	347.41
Exact Mass	347.152
CAS #	878019-53-5
PubChem CID	11530344
Appearance	Light yellow to green yellow solid powder
LogP	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	26
Complexity	582
Defined Atom Stereocenter Count	0
SMILES	C12=C3OC(=O)C=C(C(O)C4=CC=CC=C4)C3=CC3=C1N(CCC3)CCC2
InChi Key	FXBJCIJXXOXALP-UHFFFAOYSA-N
InChi Code	InChI=1S/C22H21NO3/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/h1-3,6-7,12-13,21,25H,4-5,8-11H2
Chemical Name	6-[hydroxy(phenyl)methyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References

[1]. 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.

Solubility Data

Solubility (In Vitro)

DMSO: 50 mg/mL (143.92 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (7.20 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: 2.5 mg/mL (7.20 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.8784 mL	14.3922 mL	28.7844 mL
	5 mM	0.5757 mL	2.8784 mL	5.7569 mL
	10 mM	0.2878 mL	1.4392 mL	2.8784 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.