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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1233349
CHEMBL1233349
Compound Name STREPTOL
ChEMBL Synonyms Streptol
Max Phase 0
Trade Names
Molecular Formula C7H12O5

Additional synonyms for CHEMBL1233349 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/ ...
Download InChI
Standard InChI Key PJPGMULJEYSZBS-VZFHVOOUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1233349

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
176.2 176.0685 -2.22 1 101.15 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
13.39 - -3.17 -3.17 0 12 0.29

Structural Alerts

There are 1 structural alerts for CHEMBL1233349. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PJPGMULJEYSZBS-VZFHVOOUSA-N
Wikipedia Valienol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1233349



DrugBank DB03092
EPA CompTox Dashboard DTXSID50415342
Nikkaji J1.316.242E
PDBe HMC
PubChem 5288564
PubChem: Thomson Pharma 16337185

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