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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL471282
CHEMBL471282
Compound Name AVICULARIN
ChEMBL Synonyms Avicularin
Max Phase 0
Trade Names
Molecular Formula C20H18O11

Additional synonyms for CHEMBL471282 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C ...
Download SMILES
Standard InChI InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27 ...
Download InChI
Standard InChI Key BDCDNTVZSILEOY-UXYNSRGZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL471282

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
434.4 434.0849 0.1 4 190.28 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 7 2 11 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.17 - .4 -1.25 3 31 0.28

Structural Alerts

There are 7 structural alerts for CHEMBL471282. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BDCDNTVZSILEOY-UXYNSRGZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL471282



ChEBI 65460
EPA CompTox Dashboard DTXSID60205832
IBM Patent System 0ADBCCA745DBD2384C31476938B0697C
LipidMaps LMPK12112167
Mcule MCULE-3439650959
Metabolights MTBLC65460
MolPort MolPort-021-804-572
Nikkaji J11.543F
PubChem 5490064
SureChEMBL SCHEMBL151758
ZINC ZINC000028540146

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