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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL458248
CHEMBL458248
Compound Name POLYOZELLIN
ChEMBL Synonyms Polyozellin
Max Phase 0
Trade Names
Molecular Formula C22H14O10

Additional synonyms for CHEMBL458248 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Oc1c2oc3cc(O)c(O)cc3c2c(OC(=O)C)c4oc5cc(O)c(O)cc5c14
Standard InChI InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9)3 ...
Download InChI
Standard InChI Key CCNILPFRYYKQOP-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL458248

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
438.3 438.0587 3.4 4 159.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.02 - 2.67 2.49 5 32 0.19

Structural Alerts

There are 5 structural alerts for CHEMBL458248. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CCNILPFRYYKQOP-UHFFFAOYSA-N
PubChem SID: 513587
Wikipedia Polyozellin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL458248



BindingDB 50269566
EPA CompTox Dashboard DTXSID30327611
IBM Patent System 14A5354C3AF94EF3CDB4DAAB6988BD73
PubChem 382514
PubChem: Thomson Pharma 15255897
SureChEMBL SCHEMBL2454411

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