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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL471475
CHEMBL471475
Compound Name ENTEROLACTONE
ChEMBL Synonyms Enterolactone
Max Phase 0
Trade Names
Molecular Formula C18H18O4

Additional synonyms for CHEMBL471475 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cccc(C[C@H]2COC(=O)[C@@H]2Cc3cccc(O)c3)c1
Standard InChI InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(1 ...
Download InChI
Standard InChI Key HVDGDHBAMCBBLR-WMLDXEAASA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL471475

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
298.3 298.1205 2.67 4 66.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.93 - 1.89 1.89 2 22 0.85

Structural Alerts

There are 1 structural alerts for CHEMBL471475. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HVDGDHBAMCBBLR-WMLDXEAASA-N
PubChem SID: 144213860

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL471475



ACToR 78473-71-9
Brenda 132251
eMolecules 30512791
EPA CompTox Dashboard DTXSID0048183
IBM Patent System E3C847CE867752E3210B66628BAD65C7
Nikkaji J454.067K
PubChem 10685477
PubChem: Thomson Pharma 15903134 15719064
SureChEMBL SCHEMBL121287
ZINC ZINC000000388658

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