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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL69267
CHEMBL69267
Compound Name THUNBERGINOL C
ChEMBL Synonyms thunberginol C
Max Phase 0
Trade Names
Molecular Formula C15H12O5

Additional synonyms for CHEMBL69267 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)C2Cc3cc(O)cc(O)c3C(=O)O2
Standard InChI InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18 ...
Download InChI
Standard InChI Key WMAITHDYVBQITD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL69267

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
272.3 272.0685 2.26 1 86.99 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
8.07 - 1.97 1.88 2 20 0.69

Structural Alerts

There are 1 structural alerts for CHEMBL69267. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WMAITHDYVBQITD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL69267



EPA CompTox Dashboard DTXSID00438304
Mcule MCULE-1154941681
MolPort MolPort-027-853-687
Nikkaji J514.557K
PubChem 10333412
PubChem: Thomson Pharma 15343977

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