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| 100mg |
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| ln Vitro |
Isocurcumenol (12.5–400 µg/mL, 24-48 hours) suppresses cancer cell proliferation in a dose-dependent manner [1]. Isocurcumenol has no evident harm to normal chicken embryo fibroblasts and lymphocytes [1].
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| Enzyme Assay |
Molecular docking was performed using AutoDock Vina program to investigate the interaction of Isocurcumenol with ERα. The ligand 3D structure was drawn using ChemBio 3D v.12.0.2 Free Trial, followed by geometry optimization with HyperChem v8.0 Professional Edition. The active pocket of ERα (PDB code: 1A52) was prepared by reducing the homodimer to monomer (chain A) using SwissPDBViewer v4.01. Binding pocket amino acid residues were analyzed using Ligand Explorer Viewer and Q-SiteFinder. The grid box size used for docking was 20x20x15, selected from six variations (15x15x15, 15x15x20, 15x20x15, 20x15x15, 20x15x20, 20x20x15) to achieve optimal ligand-receptor interactions. Docking was repeated ten times, and the three best results were taken. The interaction energy (EI) and inhibition constant (Ki) were calculated.
The docking results showed that Isocurcumenol interacted with ERα through hydrophobic interactions. Hydrogen bonds were not formed. The hydrophobic interactions were formed between Isocurcumenol and the amino acid residues Leu349 (3.6 to 3.8 Å), Ala350 (3.7 Å), Leu384 (3.4 to 3.9 Å), Leu387 (3.5 to 3.9 Å), Met388 (3.5 to 3.7 Å), Phe404 (3.3 to 3.9 Å), and Leu525 (3.6 Å). [2] |
| References |
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| Additional Infomation |
Isocurcumenol is a sesquiterpene compound. It has been reported that Isocurcumenol is found in Cyperus rotundus, Curcuma longa, and other organisms with relevant data.
Isocurcumenol is one of the test compounds along with curcumol, curcumenol, and β-sitosterol. It is a constituent of white turmeric (Curcuma zedoaria (Christm.) Roscoe). The study predicts that natural products containing Isocurcumenol have the potential to be used as medicine or adjuvant drug in anti-breast cancer therapy due to its activity against ERα. Among the test compounds, Isocurcumenol exhibited the lowest inhibition constant (Ki = 0.584 μM) and interaction energy (EI = -8.5 kcal/mol), indicating it most easily occupies the active ERα pocket. The predicted mechanism of ERα inhibition is likely via steric hindrance effect from hydrophobic interactions. [2] |
| Molecular Formula |
C15H22O2
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|---|---|
| Molecular Weight |
234.3340
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| Exact Mass |
234.161
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| CAS # |
24063-71-6
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| PubChem CID |
10399139
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| Appearance |
White to off-white solid
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
351.0±42.0 °C at 760 mmHg
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| Melting Point |
142-143℃
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| Flash Point |
147.9±22.1 °C
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| Vapour Pressure |
0.0±1.7 mmHg at 25°C
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| Index of Refraction |
1.546
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| LogP |
3.46
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
17
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| Complexity |
419
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| Defined Atom Stereocenter Count |
4
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| SMILES |
O1[C@@]2(C([H])([H])C(=C([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]13C([H])([H])/C/2=C(/C([H])([H])[H])\C([H])([H])[H])O[H]
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| InChi Key |
DEBDFZGNZTYPMF-NZBPQXDJSA-N
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| InChi Code |
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15+/m0/s1
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| Chemical Name |
(1S,2S,5S,8R)-2-methyl-6-methylidene-9-propan-2-ylidene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
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| HS Tariff Code |
2934.99.9001
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| 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)
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| Solubility (In Vitro) |
DMSO : ~100 mg/mL (~426.75 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (10.67 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 | 4.2675 mL | 21.3374 mL | 42.6749 mL | |
| 5 mM | 0.8535 mL | 4.2675 mL | 8.5350 mL | |
| 10 mM | 0.4267 mL | 2.1337 mL | 4.2675 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.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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