Elemicin

Category	Influenza Virus
CAS	487-11-6
Description	Elemicin is a alkenylbenzene widely distributed in many herbs and spices. Elemicin inhibits Stearoyl-CoA Desaturase 1 (SCD1) by Metabolic activation. Elemicin is one of the main components in aromatic food and has antimicrobial, antioxidant, and antiviral activities. Elemicin possesses genotoxicity and carcinogenicity.

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Synonyms	1,2,3-TRIMETHOXY-5-(2-PROPENYL)BENZENE; 5-ALLYL-1,2,3-TRIMETHOXYBENZENE; ELEMICIN; 1,2,3-trimethoxy-5-(2-propenyl)-benzen; 1,2,3-trimethoxy-5-allylbenzene (elemicin); 3,4,5-Trimethoxyallylbenzene
Molecular Weight	208.25
Molecular Formula	C12H16O3
Canonical SMILES	COC1=CC(=CC(=C1OC)OC)CC=C
InChI	InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
InChIKey	BPLQKQKXWHCZSS-UHFFFAOYSA-N
Boiling Point	279.8°C at 760 mmHg
Flash Point	92.6°C
Purity	95%
Density	1.011 g/cm3
Solubility	In Vitro: DMSO : ≥ 250 mg/mL(1200.48 mM) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: ≥ 6.25 mg/mL (30.01 mM); Clear solution 2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CDin saline) Solubility: ≥ 6.25 mg/mL (30.01 mM); Clear solution 3.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 6.25 mg/mL (30.01 mM); Clear solution
Appearance	Colorless oil-like liquid
Storage	4°C, stored under nitrogen * In solvent : -80°C 6 months -20°C 1 month (stored under nitrogen)
Complexity	179
Exact Mass	208.109944368
Index Of Refraction	1.496
PSA	27.69000
Target	SCD1
Vapor Pressure	0.00666mmHg at 25°C
XLogP3-AA	2.5