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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1879316
CHEMBL1879316
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H16O9

Additional synonyms for CHEMBL1879316 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2ccc3C=CC(=O)Oc3c2O)[C@H](O)[C@@H](O)[C@@H ...
Download SMILES
Standard InChI InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1 ...
Download InChI
Standard InChI Key HOIXTKAYCMNVMY-PVOAASPHSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1879316

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
340.3 340.0794 -1.32 3 149.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 5 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.87 - -1.87 -2.51 2 24 0.43

Structural Alerts

There are 7 structural alerts for CHEMBL1879316. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HOIXTKAYCMNVMY-PVOAASPHSA-N
PubChem SID: 50109908 SID: 85149131

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1879316



ACToR 486-55-5
Brenda 44015
ChEBI 17989
EPA CompTox Dashboard DTXSID80197563
FDA SRS K4REW3G17G
IBM Patent System 0328E47DB8AFC1E95BB17AD4FDAB90D3
KEGG Ligand C01421
Nikkaji J6.012G
PubChem 439499
Rhea 17989
SureChEMBL SCHEMBL127932
ZINC ZINC000004095653

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