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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL68810
CHEMBL68810
Compound Name THUNBERGINOL A
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H10O5

Additional synonyms for CHEMBL68810 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1O)C2=Cc3cccc(O)c3C(=O)O2
Standard InChI InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17 ...
Download InChI
Standard InChI Key WHZXJVJVGGWZQI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL68810

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
270.2 270.0528 2.58 1 90.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.15 - 1.3 .87 3 20 0.59

Structural Alerts

There are 4 structural alerts for CHEMBL68810. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WHZXJVJVGGWZQI-UHFFFAOYSA-N
PubChem SID: 537523 SID: 85272479

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL68810



ACToR 147666-80-6
EPA CompTox Dashboard DTXSID30163773
IBM Patent System 7A951B9B4C5E2FB5DC742509D1C59D0B
MolPort MolPort-019-772-886
Nikkaji J507.257C
PubChem 5321948
PubChem: Thomson Pharma 14750503
SureChEMBL SCHEMBL12680535

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