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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL241608
CHEMBL241608
Compound Name CALYCOSIN
ChEMBL Synonyms Calycosin
Max Phase 0
Trade Names
Molecular Formula C16H12O5

Additional synonyms for CHEMBL241608 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1O)C2=COc3cc(O)ccc3C2=O
Standard InChI InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10( ...
Download InChI
Standard InChI Key ZZAJQOPSWWVMBI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL241608

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
284.3 284.0685 2.88 2 79.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.95 - 1.33 .75 3 21 0.76

Structural Alerts

There are 2 structural alerts for CHEMBL241608. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZZAJQOPSWWVMBI-UHFFFAOYSA-N
PubChem SID: 24841438
Wikipedia Calycosin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL241608



ACToR 20575-57-9
Brenda 48562 12464
ChEBI 17793
ChemicalBook CB4182878
eMolecules 5748855
EPA CompTox Dashboard DTXSID70174580
FDA SRS 09N3E8P7TA
IBM Patent System 7BF9B97AE4C68F917F24E409F5E77B62
KEGG Ligand C01562
LipidMaps LMPK12050056
Mcule MCULE-7559555984
Metabolights MTBLC17793
MolPort MolPort-001-741-659
Nikkaji J16.804A
PubChem 5280448
PubChem: Thomson Pharma 15467558
SureChEMBL SCHEMBL73013
ZINC ZINC000006018563

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