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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487810
CHEMBL487810
Compound Name AXILLARIN
ChEMBL Synonyms Axillarin
Max Phase 0
Trade Names
Molecular Formula C17H14O8

Additional synonyms for CHEMBL487810 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(Oc2cc(O)c(OC)c(O)c2C1=O)c3ccc(O)c(O)c3
Standard InChI InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(2 ...
Download InChI
Standard InChI Key KIGVXRGRNLQNNI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL487810

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
346.3 346.0689 1.84 3 125.68 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.29 - 1.49 .02 2 25 0.62

Structural Alerts

There are 7 structural alerts for CHEMBL487810. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KIGVXRGRNLQNNI-UHFFFAOYSA-N
Wikipedia Axillarin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487810



ACToR 5188-73-8
BindingDB 50242286
ChEBI 2941
EPA CompTox Dashboard DTXSID80199840
Human Metabolome Database HMDB0130270
IBM Patent System 2410DD8132F878027DBDEB9061475651
KEGG Ligand C10021
LipidMaps LMPK12112990
Mcule MCULE-1507651933
Metabolights MTBLC2941
Nikkaji J13.514C
PubChem 5281603
PubChem: Thomson Pharma 14977201
SureChEMBL SCHEMBL1155670

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