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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL74898
CHEMBL74898
Compound Name AYANIN
ChEMBL Synonyms Ayanin
Max Phase 0
Trade Names
Molecular Formula C18H16O7

Additional synonyms for CHEMBL74898 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(Oc2cc(OC)cc(O)c2C1=O)c3ccc(OC)c(O)c3
Standard InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3) ...
Download InChI
Standard InChI Key KPCRYSMUMBNTCK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL74898

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
344.3 344.0896 2.9 4 98.36 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.15 - 2.78 1.51 3 25 0.75

Structural Alerts

There are 4 structural alerts for CHEMBL74898. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KPCRYSMUMBNTCK-UHFFFAOYSA-N
PubChem SID: 523278
Wikipedia Ayanin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL74898



ACToR 572-32-7
BindingDB 50064888
Brenda 163269 158757 127257 25915 91252
ChEBI 27825
EPA CompTox Dashboard DTXSID20205833
IBM Patent System F6E65DC53703DFB6CBAF4E41B988EE8A
KEGG Ligand C04444
LipidMaps LMPK12112762
Metabolights MTBLC27825
MolPort MolPort-039-141-802
Nikkaji J11.536C
PubChem 5280682
PubChem: Thomson Pharma 14925058
SureChEMBL SCHEMBL1252843
ZINC ZINC000006484603

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