Emodin

Category	SARS-CoV
CAS	518-82-1
Description	Emodin is an anthraquinone found naturally in the roots and barks of numerous plants. It exerts antiproliferative effects in cancer cells that are regulated by different signaling pathways. It has anti-cancer, anti-depressant and anti-microbial effects.

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Synonyms	Emodol; Frangula emodin; HSDB 7093; NSC 408120; NSC 622947; 3-methyl-1,6,8-trihydroxyanthraquinone; 1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione; 1,6,8-Trihydroxy-3-methylanthraquinone; 4,5,7-Trihydroxy-2-methylanthraquinone; Archin; Frangulic Acid; Rheum Emodin; Schuttgelb
IUPAC Name	1,3,8-trihydroxy-6-methylanthracene-9,10-dione
Molecular Weight	270.24
Molecular Formula	C15H10O5
Canonical SMILES	CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O
InChI	InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
InChIKey	RHMXXJGYXNZAPX-UHFFFAOYSA-N
Boiling Point	586.9°C at 760 mmHg
Melting Point	258-260°C
Flash Point	322.8±23.6 °C
Purity	95%
Density	1.583 g/cm3
Solubility	Slightly soluble in Chloroform, DMSO, Methanol
Appearance	Orange to Dark Orange Solid
Storage	Store at 2-8°C
Animal Admin	Mice are harvested, washed and resuspended in serum-free optimal medium, and then injected subcutaneously into 6-week-old BALB/c-nu/nu mice (n = 8 mice per group). For 3 days after inoculation, mice are administered intraperitoneally, emodin (50 mg/kg), cisplatin (1 mg/kg), or emodin/cisplatin every two days. On day 18, each mouse is sacrificed. After measuring body weight, the tumor is isolated, weighed and fixed in 4% paraformaldehyde (PFA). Stain the heart, liver, and kidneys with hematoxylin and eosin to determine systemic toxicity. Terminal deoxynucleotidyltransferase (TdT)-mediated dUTP notched end-labeling (TUNEL) assays are performed on paraformaldehyde-fixed and paraffin-embedded tumor sections.
Complexity	434
Exact Mass	270.05282342
Index Of Refraction	1.745
In Vitro	The anthraquinone derivative emodin selectively inhibits Casein Kinase II (CKII), a Ser/Thr kinase, as a competitive inhibitor. Emodin inhibits CKII activity with an IC50 of 2 μM, which is 2 to 3 orders of magnitude lower than other kinases. Emodin is a broad-spectrum inhibitor of cancer cells including leukemia, lung cancer, human tongue squamous cell carcinoma, colon cancer, gallbladder cancer, pancreatic cancer, breast cancer, human cervical cancer, and liver cancer cells. Emodin inhibits A549, HepG2, OVCAR-3, HeLa, and Madin-Darby canine kidney (MDCK) cells with IC50s of 19.54, 12.79, 25.82, 12.14, and 5.81 μg/mL, respectively. The anti-cancer mechanism of emodin involves many biological pathways such as Casein Kinase II and ERK1/2. Emodin is used as a reactive oxygen species (ROS) generator in combination with cisplatin in T24 and J82 human bladder cancer cells. Emodin kills T24 and J82 cells in a dose-dependent and time-dependent manner and is less toxic to HCV-29 cells. Concentrations of 20 and 15 μM are selected as appropriate doses to study the chemotherapeutic sensitivity of T24 and J82 cells at 24 h, respectively.
In Vivo	Mice treated with emodin (50 mg/kg) and cisplatin (1 mg/kg) had significantly smaller tumors than mice from other groups. In addition, no significant differences in weight loss were observed between groups, and no significant necrosis and abnormalities were observed in liver, kidney, and heart sections. These results suggest that emodin/cisplatin co-treatment significantly inhibits tumor growth in vivo without significant side effects. Consistent with in vitro experiments, the TUNEL assay showed that the emodin/cisplatin combination significantly increased Apoptosis in xenograft tumors. MRP1 expression is also lower in the emodin/cisplatin combination therapy group than in other groups.
PSA	94.83000
Target	SARS-CoV CK2α Wild-type: 1.4 μM (IC50, at ATP concentration is 10 μM) CK2α Wild-type: 5.9 μM (IC50, at ATP concentration is 50 μM) mouse 11β-HSD1: 86 nM (IC50) human 11β-HSD1: 186 nM (IC50)
Vapor Pressure	0.0±1.7 mmHg at 25°C
XLogP3-AA	2.7

Emodin

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