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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487013
CHEMBL487013
Compound Name IRIGENIN
ChEMBL Synonyms Irigenin
Max Phase 0
Trade Names
Molecular Formula C18H16O8

Additional synonyms for CHEMBL487013 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(cc(O)c1OC)C2=COc3cc(O)c(OC)c(O)c3C2=O
Standard InChI InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12- ...
Download InChI
Standard InChI Key TUGWPJJTQNLKCL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL487013

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
360.3 360.0845 2.6 4 118.59 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.36 - 1.05 -.32 3 26 0.65

Structural Alerts

There are 4 structural alerts for CHEMBL487013. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TUGWPJJTQNLKCL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487013



ACToR 548-76-5
Brenda 69248
ChEBI 81409
eMolecules 10229438
EPA CompTox Dashboard DTXSID90203285
FDA SRS 6O4NX37350
IBM Patent System BAF9F4DE6FA970E5D888808B01AA18AE
KEGG Ligand C17957
LipidMaps LMPK12050417
Mcule MCULE-8768527753
Metabolights MTBLC81409
MolPort MolPort-005-945-072
Nikkaji J6.451C
PubChem 5464170
PubChem: Thomson Pharma 14978173
SureChEMBL SCHEMBL554864
ZINC ZINC000005732527

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