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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12658
CHEMBL12658
Compound Name
ChEMBL Synonyms 7,4'-Dimethoxyisoflavone
Max Phase 0
Trade Names
Molecular Formula C17H14O4

Additional synonyms for CHEMBL12658 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=COc3cc(OC)ccc3C2=O
Standard InChI InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20 ...
Download InChI
Standard InChI Key LPNBCGIVZXHHHO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL12658

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
282.3 282.0892 3.48 3 48.67 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.4 3.4 3 21 0.74

Structural Alerts

There are 2 structural alerts for CHEMBL12658. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LPNBCGIVZXHHHO-UHFFFAOYSA-N
PubChem SID: 93576957

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12658



ACToR 1157-39-7
eMolecules 503603
EPA CompTox Dashboard DTXSID90151171
FDA SRS F5547DW3CO
IBM Patent System 043821F84DABEDF8673539D206D878AE
LipidMaps LMPK12050040
Mcule MCULE-1945750988
MolPort MolPort-002-521-060
Nikkaji J489.622J
PubChem 136419
PubChem: Thomson Pharma 16072889
SureChEMBL SCHEMBL571576
ZINC ZINC000000057588

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