Physicochemical Properties
| Molecular Formula | C24H30O14 |
| Molecular Weight | 542.49 |
| Exact Mass | 542.163 |
| CAS # | 131189-57-6 |
| Related CAS # | 131189-57-6 |
| PubChem CID | 11228694 |
| Appearance | White to off-white solid |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 817.6±65.0 °C at 760 mmHg |
| Flash Point | 274.5±27.8 °C |
| Vapour Pressure | 0.0±3.1 mmHg at 25°C |
| Index of Refraction | 1.648 |
| LogP | -0.31 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 11 |
| Heavy Atom Count | 38 |
| Complexity | 851 |
| Defined Atom Stereocenter Count | 8 |
| SMILES | O=C(C1=CO[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](C=C)[C@@H]1CCOC(C3=CC(O)=C(O)C(O)=C3)=O)OC |
| InChi Key | SMTKSCGLXONVGL-UPIRYGIPSA-N |
| InChi Code | InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16-,18-,19+,20-,23+,24+/m1/s1 |
| Chemical Name | methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Synonyms | Cornuside |
| 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
| Targets | p38 MAP kinase; NF-κB |
| References |
[1]. Biol Pharm Bull . 2011;34(7):959-66. [2]. Pharmacology . 2009;84(3):162-70. |
| Additional Infomation |
7-Galloylsecologanol has been reported in Cornus officinalis with data available. See also: Cornuside (annotation moved to). |
Solubility Data
| Solubility (In Vitro) | DMSO: ~100 mg/mL (~184.3 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.61 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 (4.61 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 (4.61 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 | 1.8434 mL | 9.2168 mL | 18.4335 mL | |
| 5 mM | 0.3687 mL | 1.8434 mL | 3.6867 mL | |
| 10 mM | 0.1843 mL | 0.9217 mL | 1.8434 mL |