ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL253553
CHEMBL253553
Compound Name LYCOBETAINE
ChEMBL Synonyms Lycobetaine
Max Phase 0
Trade Names
Molecular Formula C16H12NO3+

Additional synonyms for CHEMBL253553 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc2CC[n+]3cc4cc5OCOc5cc4c(c1)c23
Standard InChI InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14 ...
Download InChI
Standard InChI Key DFQOXFIPAAMFAU-UHFFFAOYSA-O

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL253553

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
266.3 266.0812 2.27 0 42.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.31 - -2.13 -1.71 3 20 0.5

Structural Alerts

There are 5 structural alerts for CHEMBL253553. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DFQOXFIPAAMFAU-UHFFFAOYSA-O

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL253553



ACToR 2121-12-2
Brenda 66081
EPA CompTox Dashboard DTXSID50175439
KEGG Ligand C12189
Nikkaji J489.734J
PubChem 159646
ZINC ZINC000004023694

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