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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL97453
CHEMBL97453
Compound Name WEDELOLACTONE
ChEMBL Synonyms Wedelolactone
Max Phase 0
Trade Names
Molecular Formula C16H10O7

Additional synonyms for CHEMBL97453 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(O)c2c(OC(=O)c3c2oc4cc(O)c(O)cc34)c1
Standard InChI InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4- ...
Download InChI
Standard InChI Key XQDCKJKKMFWXGB-UHFFFAOYSA-N

Structural Alerts

There are 5 structural alerts for CHEMBL97453. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL97453

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
314.3 314.0427 2.8 1 109.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.9 - 3.01 2.41 3 23 0.36

Compound Cross References

ChemSpider ChemSpider:XQDCKJKKMFWXGB-UHFFFAOYSA-N
PubChem SID: 26757046 SID: 29216425
Wikipedia Wedelolactone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL97453



ACToR 524-12-9
BindingDB 50096619
ChEBI 10037
eMolecules 596155
EPA CompTox Dashboard DTXSID60200408
FDA SRS 0K6L725GNS
Guide to Pharmacology 5551
IBM Patent System 1F1D3A37F63F0EF69CEA3B19DC636C26
KEGG Ligand C10541
Nikkaji J11.582G
PubChem 5281813
PubChem: Drugs of the Future 24714965
PubChem: Thomson Pharma 14850194
SureChEMBL SCHEMBL601220
ZINC ZINC06483512

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