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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL471076
CHEMBL471076
Compound Name ENTERODIOL
ChEMBL Synonyms Enterodiol
Max Phase 0
Trade Names
Molecular Formula C18H22O4

Additional synonyms for CHEMBL471076 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc2cccc(O)c2
Standard InChI InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8 ...
Download InChI
Standard InChI Key DWONJCNDULPHLV-HOTGVXAUSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL471076

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
302.4 302.1518 2.1 7 80.92 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.68 - 1.28 1.28 2 22 0.63

Structural Alerts

There are no structural alerts for CHEMBL471076

Compound Cross References

ChemSpider ChemSpider:DWONJCNDULPHLV-HOTGVXAUSA-N
PubChem SID: 144207445

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL471076



ACToR 80226-00-2
Brenda 132252
ChEBI 81556
EPA CompTox Dashboard DTXSID0047876
FDA SRS BZF4X2AWRP
Human Metabolome Database HMDB0005056
IBM Patent System 4870FBF374D26F810E0F50290453E00C
KEGG Ligand C18166
Nikkaji J609.347G
PubChem 115089
PubChem: Thomson Pharma 16218914
SureChEMBL SCHEMBL120183
ZINC ZINC000002557414

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