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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL309061
CHEMBL309061
Compound Name ERMANIN
ChEMBL Synonyms NSC-31882
Max Phase 0
Trade Names
Molecular Formula C17H14O6

Additional synonyms for CHEMBL309061 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(OC)cc3
Standard InChI InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14- ...
Download InChI
Standard InChI Key RJCJVIFSIXKSAH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL309061

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
314.3 314.079 2.89 3 89.13 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.33 - 3.32 1.89 3 23 0.77

Structural Alerts

There are 4 structural alerts for CHEMBL309061. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RJCJVIFSIXKSAH-UHFFFAOYSA-N
PubChem SID: 90616

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL309061



ACToR 20869-95-8
BindingDB 50240619
Brenda 170302 124057
EPA CompTox Dashboard DTXSID90174986
FDA SRS 850D90YJN3
IBM Patent System 00D3E37160E15E5969EF23C43C25AE1B
LipidMaps LMPK12112697
MolPort MolPort-000-165-389
Nikkaji J94.500E
PubChem 5352001
PubChem: Thomson Pharma 14825827
SureChEMBL SCHEMBL2875089
ZINC ZINC000005733537

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