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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL465980
CHEMBL465980
Compound Name ONONIN
ChEMBL Synonyms Ononin | 7Beta-(Glucosyloxy)Formonometin
Max Phase 0
Trade Names
Molecular Formula C22H22O9

Additional synonyms for CHEMBL465980 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@ ...
Download SMILES
Standard InChI InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6- ...
Download InChI
Standard InChI Key MGJLSBDCWOSMHL-MIUGBVLSSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL465980

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
430.4 430.1264 0.68 5 134.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.71 - .6 .6 2 31 0.54

Structural Alerts

There are 3 structural alerts for CHEMBL465980. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MGJLSBDCWOSMHL-MIUGBVLSSA-N
PubChem SID: 49679505 SID: 85148711
Wikipedia Ononin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL465980



ACToR 486-62-4
BindingDB 50409313
Brenda 110935 45526 155656 138485 16085
ChEBI 7775
eMolecules 530201
FDA SRS Z0Z637970U
IBM Patent System 5321E974F6E88AB93BC3497D9A527C6A
KEGG Ligand C10509
Mcule MCULE-5020661304 MCULE-9870135362
Metabolights MTBLC7775
MolPort MolPort-001-740-570
Nikkaji J12.916J
PubChem 442813
PubChem: Thomson Pharma 14856525
SureChEMBL SCHEMBL240476
ZINC ZINC000001081322

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