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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1950778
CHEMBL1950778
Compound Name
ChEMBL Synonyms (+)-Proto-Quercitol
Max Phase 0
Trade Names
Molecular Formula C6H12O5

Additional synonyms for CHEMBL1950778 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]1C[C@@H](O)[C@H](O)C(O)[C@H]1O
Standard InChI InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3 ...
Download InChI
Standard InChI Key IMPKVMRTXBRHRB-MBMOQRBOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1950778

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
164.2 164.0685 -2.81 0 101.15 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.42 - -3 -3 0 11 0.27

Structural Alerts

There are no structural alerts for CHEMBL1950778

Compound Cross References

ChemSpider ChemSpider:IMPKVMRTXBRHRB-MBMOQRBOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1950778



ACToR 488-73-3
Brenda 42996 48257 135884
ChEBI 27371
eMolecules 6864353
EPA CompTox Dashboard DTXSID80197609
FDA SRS M8H1D7SDLM
IBM Patent System 19F474628B919D6481B2A2DF3CEB76A3 6E244EB4268C15AC6E4E2DE8B95122B6
KEGG Ligand C08258
Nikkaji J40.045I
PubChem 441437
PubChem: Thomson Pharma 14843113 85238161 16946959
SureChEMBL SCHEMBL6079050
ZINC ZINC000004097493

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