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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 3.1 0 83.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 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 4 20 0.48

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
ChemicalBook CB2339816
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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