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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1222251
CHEMBL1222251
Compound Name INOSITOL
ChEMBL Synonyms CYCLOHEXANEHEXOL | INOSITOL | MESO-INOSITOL
Max Phase 3
Trade Names
Molecular Formula C6H12O6

Additional synonyms for CHEMBL1222251 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2- ...
Download InChI
Standard InChI Key CDAISMWEOUEBRE-GPIVLXJGSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1222251

Molecule Features

CHEMBL1222251 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Neural Tube DefectsD009436Orphanet:3388Neural tube defect1ClinicalTrials
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus3ClinicalTrials
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease2ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
Polycystic Ovary SyndromeD011085EFO:0000660polycystic ovary syndrome0ClinicalTrials
Metabolic SyndromeD024821EFO:0000195metabolic syndrome2ClinicalTrials
TrichotillomaniaD0142562ClinicalTrials
AzoospermiaD053713EFO:0000279azoospermia2ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma1ClinicalTrials
Retinopathy of PrematurityD012178EFO:1001158retinopathy of prematurity3ClinicalTrials
HemorrhageD006470MP:0001914hemorrhage2ClinicalTrials

Clinical Data

ClinicalTrials.gov INOSITOL
The Cochrane Collaboration INOSITOL

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1222251. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 0.997
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 0.712
CHEMBL2179 Beta-glucocerebrosidase Homo sapiens 0.677
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.646
CHEMBL4176 Alpha-L-fucosidase I Homo sapiens 0.618
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.538
CHEMBL5921 Bifunctional protein NCOAT Homo sapiens 0.228
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 0.201



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 0.997
CHEMBL4176 Alpha-L-fucosidase I Homo sapiens 0.892
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 0.890
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 0.758
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.667
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 0.647
CHEMBL2179 Beta-glucocerebrosidase Homo sapiens 0.570
CHEMBL3513 Acidic alpha-glucosidase Rattus norvegicus 0.426
CHEMBL2074 Maltase-glucoamylase Homo sapiens 0.347
CHEMBL5921 Bifunctional protein NCOAT Homo sapiens 0.227

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
180.2 180.0634 -3.83 0 121.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 6 1 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.63 - -3.86 -3.86 0 12 0.23

Structural Alerts

There are no structural alerts for CHEMBL1222251

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A11 - VITAMINS
A11H - OTHER PLAIN VITAMIN PREPARATIONS
A11HA - Other plain vitamin preparations
A11HA07 - inositol

ChemSpider ChemSpider:CDAISMWEOUEBRE-GPIVLXJGSA-N
PubChem SID: 144205195 SID: 144212352 SID: 170465541 SID: 29215342 SID: 56324719 SID: 73813
Wikipedia Inositol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1222251



Brenda 127702 93055 106284 55532 454 47631 130895 94011 47542 1872 7415 97485
ChEBI 17268
ChemicalBook CB0332590
DrugBank DB13178
DrugCentral 1444
eMolecules 511839
EPA CompTox Dashboard DTXSID7023146
FDA SRS 4L6452S749
Guide to Pharmacology 4495
Human Metabolome Database HMDB0000211
IBM Patent System DC4BA64397E9BE3DC0712CD0AA89C7C5
KEGG Ligand C00137
LINCS LSM-45237
Metabolights MTBLC17268
MolPort MolPort-001-785-905
Nikkaji J4.282J
PDBe INS
PubChem: Thomson Pharma 15195161 99220499
Recon inost
Rhea 17268
SureChEMBL SCHEMBL5831
ZINC ZINC000100018867

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/CDAISMWEOUEBRE-GPIVLXJGSA-N spacer
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