INOSITOL

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Search structure


Synonyms	Cyclohexanehexol I-inositol Inositol Inositol, myo Inositol, myo- Meso-inositol Myo-inositol NSC-25142 NSC-404118 NSC-55551 NSC-8101
Status
Molecule Category	UNKNOWN
ATC	A11HA07
UNII	4L6452S749
EPA CompTox	DTXSID7023146


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

Structure


InChI Key	CDAISMWEOUEBRE-GPIVLXJGSA-N
Smiles	O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChI	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C6H12O6
Molecular Weight	180.16
AlogP	-3.83
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	0.0
Polar Surface Area	121.38
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity	Reference
Compound was tested for inhibition of Human acrosin by polyols	None	30.0 %
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	-5.89 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	21.75 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	28.68 %
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	0.07 %		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	-0.13 %		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	0.07 %		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	-0.13 %

Related Entries

Cross References

Resources	Reference
ChEBI	17268
ChEMBL	CHEMBL1222251
DrugBank	DB13178
DrugCentral	1444
FDA SRS	4L6452S749
Human Metabolome Database	HMDB0000211
Guide to Pharmacology	4495
KEGG	C00137
PDB	INS
SureChEMBL	SCHEMBL5831
ZINC	ZINC000100018867

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).