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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL212948
CHEMBL212948
Compound Name DAMNACANTHAL
ChEMBL Synonyms Damnacanthal
Max Phase 0
Trade Names
Molecular Formula C16H10O5

Additional synonyms for CHEMBL212948 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(C=O)c(O)cc2C(=O)c3ccccc3C(=O)c12
Standard InChI InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9- ...
Download InChI
Standard InChI Key IPDMWUNUULAXLU-UHFFFAOYSA-N

Structural Alerts

There are 12 structural alerts for CHEMBL212948. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL212948

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
282.3 282.0528 2.31 2 80.67 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.26 - 2.42 .32 2 21 0.86

Compound Cross References

ChemSpider ChemSpider:IPDMWUNUULAXLU-UHFFFAOYSA-N
PubChem SID: 26756732 SID: 26756733
Wikipedia Damnacanthal

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL212948



ACToR 477-84-9
BindinDB 50366492
eMolecules 1934389
IBM Patent System 3D805F1934B6727FB4316EBE7965E5BE
IBM Patents WO2007096174A1 WO2006028826A2 EP1140938B1 US7070813 US20080269312 US20080070303 US20090105285 US7070936 US20090022828 US20050125054 EP1345616A2 EP1432429A1 EP2231147A2 WO1998035048A2 US20070154579 US20060030544 EP2004184A2 WO2007115286A2 US20020177600 US20100184033 US20090220968 US20030138506 WO2006104892A2 US20070160700 US20100285144 US20100173954 EP2146970A1 EP1654003A2 US7122211 US20020192246 US20070248701 US20060269631 US6610483 US20070196524 EP1976530A1 EP1966182A1 US20080213900 US20020016460 US20050147700 US20090258847 US20020182276 WO2007106402A2 US6855345 WO2006044989A1 US7063946 EP2118060B1 EP2174649A1 EP1017823A2 WO2005120538A1 US20090275546 US20030166929 US20020119975 US20030086989 US20070281903 US20060204601 WO2008009407A2 US20040235870 US6383790 EP1321467A2 US5948814 WO2009103076A1 WO2004041186A2 EP2012787A2 US20090209496 WO2002014319A2 WO2009076170A2 EP1983984A2 US20040213862 US6770639 EP1565198A2 EP1309596A2 US6531591 US20070286910 US6844435 WO2008002674A2 US20030139353 WO2007112914A2 EP2004165A2 WO2008021210A2 US20030108631 US20040086583 US20080220092 EP1711193A2 WO2000042042A2 US20060172971 US20020146797 US20100247669 US20050181082 US20100215786 WO2008089388A2 WO2008022771A1 EP1675551A2 US20060263800 WO2008054788A2 EP1968966A1 US7048952 WO2005025410A2 WO2005086834A2 US20030157205 WO2005051229A2
LINCS LSM-4099
Nikkaji J12.603I
PubChem 2948
PubChem: Thomson Pharma 14750948
SureChEMBL SCHEMBL147246
ZINC ZINC03872206

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