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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL30707
CHEMBL30707
Compound Name COUMESTROL
ChEMBL Synonyms Coumestrol
Max Phase 0
Trade Names
Molecular Formula C15H8O5

Additional synonyms for CHEMBL30707 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
Standard InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(1 ...
Download InChI
Standard InChI Key ZZIALNLLNHEQPJ-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL30707

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
268.2 268.0372 3.06 0 79.9 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.25 - 2.82 2.74 3 20 0.49

Structural Alerts

There are 2 structural alerts for CHEMBL30707. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZZIALNLLNHEQPJ-UHFFFAOYSA-N
PubChem SID: 124883324 SID: 124883325 SID: 144207230 SID: 26751554 SID: 26751555 SID: 84879 SID: 855899
Wikipedia Coumestrol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL30707



ACToR 479-13-0
BindingDB 23451
Brenda 97665 6501
ChEBI 3908
eMolecules 494166
EPA CompTox Dashboard DTXSID6022399
FDA SRS V7NW98OB34
Human Metabolome Database HMDB0002326
IBM Patent System 874997ACC877755BE41796AD1A6D620E
KEGG Ligand C10205
LINCS LSM-4202
LipidMaps LMPK12090018
Metabolights MTBLC3908
MolPort MolPort-003-846-031
Nikkaji J9.392K
PDBe CUE
PubChem 5281707
PubChem: Thomson Pharma 14799191
SureChEMBL SCHEMBL22012
ZINC ZINC000000001219

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