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ChEMBL Statistics
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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

Sources

  • PubChem BioAssays
  • Scientific Literature

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

Structural Alerts

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

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
BindingDB 50366492
Brenda 127193
ChEBI 93633
eMolecules 1934389
EPA CompTox Dashboard DTXSID10197253
IBM Patent System 3D805F1934B6727FB4316EBE7965E5BE
LINCS LSM-4099
MolPort MolPort-003-811-396
Nikkaji J12.603I
PubChem 2948
PubChem: Thomson Pharma 14750948
SureChEMBL SCHEMBL147246
ZINC ZINC000003872206

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