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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL226507
CHEMBL226507
Compound Name SINENSETIN
ChEMBL Synonyms Sinensetin
Max Phase 0
Trade Names
Molecular Formula C20H20O7

Additional synonyms for CHEMBL226507 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)cc3O2
Standard InChI InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18 ...
Download InChI
Standard InChI Key LKMNXYDUQXAUCZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL226507

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
372.4 372.1209 3.05 6 72.45 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.63 2.63 2 27 0.77

Structural Alerts

There are 4 structural alerts for CHEMBL226507. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LKMNXYDUQXAUCZ-UHFFFAOYSA-N
PubChem SID: 26757004
Wikipedia Sinensetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL226507



ACToR 2306-27-6
BindingDB 50338975
ChEBI 9159
eMolecules 1936007
EPA CompTox Dashboard DTXSID60177626
FDA SRS 240LNZ51AT
Human Metabolome Database HMDB0036633
IBM Patent System AFE61714CC31F7FFD6DA917C934E185C
KEGG Ligand C10186
LINCS LSM-3903
LipidMaps LMPK12111250
Metabolights MTBLC9159
MolPort MolPort-001-741-112
Nikkaji J94.519F
NMRShiftDB 20237348
PubChem 145659
PubChem: Thomson Pharma 14779639
SureChEMBL SCHEMBL621101
ZINC ZINC000001531698

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