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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL421486
CHEMBL421486
Compound Name THUNBERGINOL E
ChEMBL Synonyms thunberginol E
Max Phase 0
Trade Names
Molecular Formula C16H14O6

Additional synonyms for CHEMBL421486 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1O)[C@H]2Cc3cc(O)cc(O)c3C(=O)O2
Standard InChI InChI=1S/C16H14O6/c1-21-13-3-2-8(5-11(13)18)14-6-9-4-10(17)7 ...
Download InChI
Standard InChI Key MZKMQBPFGDJUFV-CQSZACIVSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL421486

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
302.3 302.079 2.27 2 96.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.05 - 1.93 1.83 2 22 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL421486. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MZKMQBPFGDJUFV-CQSZACIVSA-N
PubChem SID: 85149095

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL421486



Nikkaji J514.560K
PubChem 10040569
PubChem: Thomson Pharma 15023440 16889618

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