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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
BindinDB 50096619
ChEBI 10037
eMolecules 596155
FDA SRS 0K6L725GNS
Guide to Pharmacology 5551
IBM Patent System 1F1D3A37F63F0EF69CEA3B19DC636C26
IBM Patents WO2010086736A2 EP1978930A2 WO2008114274A1 WO1993001796A1 US5559146 WO2007035395A2 US5130133 EP1963551A1 US20090017105 WO2008004231A1 US20100047235 WO2006003492A2 US20100151000 WO2005115455A2 US6552071 WO2008006106A2 WO2007074476A1 US20060045857 WO2008006118A2 EP1784157A1 EP2146692A1 US20100215668 US20020049251 WO2008100977A2 US20100159015 EP2043659A1 US20100009970 WO2006028613A1 EP1971622A1 EP1781267A2 WO2007089878A2 US6261541 US20080293070 WO2006118638A1 WO2006109196A2 WO2010096627A1 US7776915 WO2010099731A1 US20090318661 US20080161324 US20100040609 WO2009130704A1 EP0595988B1 US20080019969 US20060003969 EP1237550A2 US20080019975 US20060253100 US20090226500 US20080139457 US20060216251 EP1879663A1 EP1763341A2 WO2009006555A2 WO2010096574A1 US20070129426 EP2178531A2 WO2008006117A2 WO2008014066A1 US20050271661 US20090318391 US20100093829 US7838513 WO2008033466A2 WO2010062138A2 US20070224296 WO2008127366A2 US20060246021 WO1992006699A1 EP2043625A1 WO2007071053A1 US20080019970 US20080102097 WO2007066179A2 US20060024691 US20100272790 WO2001041709A2 EP2172497A1
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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