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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL493737
CHEMBL493737
Compound Name PINITOL
ChEMBL Synonyms Cathrtomannitol | Pinitol | D-Pinitol
Max Phase 0
Trade Names
Molecular Formula C7H14O6

Additional synonyms for CHEMBL493737 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3 ...
Download InChI
Standard InChI Key DSCFFEYYQKSRSV-KLJZZCKASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL493737

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
194.2 194.079 -3.18 1 110.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.98 - -2.12 -2.12 0 13 0.3

Structural Alerts

There are no structural alerts for CHEMBL493737

Compound Cross References

ChemSpider ChemSpider:DSCFFEYYQKSRSV-KLJZZCKASA-N
Wikipedia Pinitol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL493737



BindingDB 50275563
Brenda 44756 51606 91991 213316 20471 213317 138451
ChEBI 28548
ChemicalBook CB5239858
DrugBank DB12969
eMolecules 508344
EPA CompTox Dashboard DTXSID50883108
FDA SRS TF9HZN9T0M
Human Metabolome Database HMDB0034222 HMDB0034219
IBM Patent System 0FA5A15FB84C8715BC4B92E941BE3EF0
KEGG Ligand C03844
Metabolights MTBLC28548
MolPort MolPort-003-932-949
Nikkaji J14.856C
PubChem: Drugs of the Future 12015429
PubChem: Thomson Pharma 15195390 15171584
Rhea 28548
SureChEMBL SCHEMBL464884
ZINC ZINC000100016113

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