METHYL SALICYLATE

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Search structure


Synonyms	Aspellin Balmosa Bengue's balsam Betula oil Birch oil, sweet Deep heat Dubam FEMA NO. 2745 Fema no. 2154 Fema no. 3113 Flavor,wintergreen Gaultheria oil Gppe lin Gppe rub Luma Methyl Salicylate Methyl salicylate Methyl salicylate,synthetic NSC-8204 Nasciodine P.r. Radian-b Rhodiaflor Sloans Sweet birch oil Teaberry oil Thera-gesic Wintergreen oil
Status
Molecule Category	UNKNOWN
UNII	LAV5U5022Y
EPA CompTox	DTXSID5025659


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	OSWPMRLSEDHDFF-UHFFFAOYSA-N
Smiles	COC(=O)c1ccccc1O
InChI	InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H8O3
Molecular Weight	152.15
AlogP	1.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity	Reference
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	4.31 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	10.9 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.37 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.37 %

Related Entries

Cross References

Resources	Reference
ChEBI	31832
ChEMBL	CHEMBL108545
DrugBank	DB09543
DrugCentral	4245
FDA SRS	LAV5U5022Y
Human Metabolome Database	HMDB0034172
Guide to Pharmacology	2431
KEGG	C12305
PubChem	4133
SureChEMBL	SCHEMBL5312
ZINC	ZINC000000000490

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).