Physicochemical Properties
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.317504882813 |
| Exact Mass | 248.141 |
| CAS # | 30557-81-4 |
| PubChem CID | 12300142 |
| Appearance | Off-white to yellow solid powder |
| LogP | 2.521 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 18 |
| Complexity | 466 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | CC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\C=C(C)C)/[C@@]2(C)O |
| InChi Key | GNWNPLBSEQDDQV-FRPWFYLFSA-N |
| InChi Code | InChI=1S/C15H20O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h5-7,12,14,17H,8H2,1-4H3/b13-6-/t12-,14+,15-/m1/s1 |
| Chemical Name | (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-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 Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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]. Bisabolangelone isolated from Ostericum koreanum inhibits the production of inflammatory mediators by down-regulation of NF-kappaB and ERK MAP kinase activity in LPS-stimulated RAW264.7 cells. Int Immunopharmacol. 2010 Feb;10(2):155-62. [2]. The anti-ulcer activities of bisabolangelone from Angelica polymorpha. J Ethnopharmacol. 2009 Jun 22;123(2):343-6. |
| Additional Infomation | Bisabolangelone has been reported in Angelica biserrata, Ostericum grosseserratum, and Angelica pubescens with data available. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~402.71 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (10.07 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. 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 (10.07 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (10.07 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. 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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.0271 mL | 20.1353 mL | 40.2706 mL | |
| 5 mM | 0.8054 mL | 4.0271 mL | 8.0541 mL | |
| 10 mM | 0.4027 mL | 2.0135 mL | 4.0271 mL |