Emodin-[d4]

Category	SARS-CoV
CAS	132796-52-2
Description	Emodin-[d4] is the labelled analogue of Emodin, which 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	Emodin D4; 1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione-d4; 1,6,8-Trihydroxy-3-methylanthraquinone-d4; 4,5,7-Trihydroxy-2-methyl-anthraquinone-d4; Archin-d4; Emodin-d4; Emodol-d4; Frangula Emodin-d4; Frangulic Acid-d4; NSC 622947-d4; Rheum Emodin-d4; Schuttgelb-d4
IUPAC Name	1,3,6,8-tetradeuterio-2,4,5-trihydroxy-7-methylanthracene-9,10-dione
Molecular Weight	274.26
Molecular Formula	C15H6D4O5
Canonical SMILES	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)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/i2D,3D,4D,5D
InChIKey	RHMXXJGYXNZAPX-QFFDRWTDSA-N
Melting Point	243-246°C
Purity	≥96%; ≥98% atom D
Solubility	Slightly soluble in DMSO, Ethyl Acetate
Appearance	Brownish to Dark Orange Solid
Application	Labelled Emodin. Occurs mostly as the rhamnoside (see Frangulin) in rhubarb root. Cathartic.
Storage	Store at -20°C
Complexity	434
Exact Mass	274.07793040
In Vitro	Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and Metabolic profiles of drugs.
PSA	94.83000
Target	SARS-CoV; Casein Kinase; Autophagy
XLogP3-AA	2.7