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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL70501
CHEMBL70501
Compound Name THUNBERGINOL B
ChEMBL Synonyms thunberginol B
Max Phase 0
Trade Names
Molecular Formula C15H10O6

Additional synonyms for CHEMBL70501 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(O)c2C(=O)OC(=Cc2c1)c3ccc(O)c(O)c3
Standard InChI InChI=1S/C15H10O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15 ...
Download InChI
Standard InChI Key NHFGEHLUROYMEB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL70501

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
286.2 286.0477 2.28 1 111.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.89 - -.2 -.98 3 21 0.51

Structural Alerts

There are 4 structural alerts for CHEMBL70501. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NHFGEHLUROYMEB-UHFFFAOYSA-N
PubChem SID: 85272478

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL70501



ACToR 147666-81-7
BindingDB 75772
EPA CompTox Dashboard DTXSID90163774
Nikkaji J507.258A
PubChem 5473310
PubChem: Thomson Pharma 15071959

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