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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL486422
CHEMBL486422
Compound Name DAIDZIN
ChEMBL Synonyms Dadzin | Daidzin
Max Phase 0
Trade Names
Molecular Formula C21H20O9

Additional synonyms for CHEMBL486422 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C ...
Download SMILES
Standard InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12- ...
Download InChI
Standard InChI Key KYQZWONCHDNPDP-QNDFHXLGSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL486422

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
416.4 416.1107 0.45 4 145.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 5 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.65 - .37 .37 2 30 0.48

Structural Alerts

There are 3 structural alerts for CHEMBL486422. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KYQZWONCHDNPDP-QNDFHXLGSA-N
PubChem SID: 17504729 SID: 26756915
Wikipedia Daidzin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL486422



ACToR 1329-08-4
BindingDB 50409029
Brenda 34690 11529 45451 123722 11121 4380 37130 123721 23180 48965 123332 129146
ChEBI 42202
DrugBank DB02115
eMolecules 496374
FDA SRS 4R2X91A5M5
Human Metabolome Database HMDB0033991
IBM Patent System 435AFDB84D1C526D307D29A76C43F6B7
KEGG Ligand C10216
Mcule MCULE-3986261063
Metabolights MTBLC42202
MolPort MolPort-000-002-994
Nikkaji J22.589D
PDBe DZN
PubChem 107971
PubChem: Thomson Pharma 15006457 14929155
SureChEMBL SCHEMBL315373
ZINC ZINC000004098610

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