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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL464166
CHEMBL464166
Compound Name ALLIIN
ChEMBL Synonyms Alliin
Max Phase 0
Trade Names
Molecular Formula C6H11NO3S

Additional synonyms for CHEMBL464166 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](C[S+]([O-])CC=C)C(=O)O
Standard InChI InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2, ...
Download InChI
Standard InChI Key XUHLIQGRKRUKPH-ITZCMCNPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL464166

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
177.2 177.046 -0.67 5 80.39 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.89 8.04 -.23 -2.88 0 11 0.55

Structural Alerts

There are 10 structural alerts for CHEMBL464166. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XUHLIQGRKRUKPH-ITZCMCNPSA-N
Wikipedia Alliin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL464166



ACToR 556-27-4 17795-26-5
Brenda 197786
IBM Patent System 3FE37316FA931FF9E968EB5CAB76600C
KEGG Ligand C08265
MolPort MolPort-003-665-651
Nikkaji J590.463C J13.586K
PubChem 87310 25200619
PubChem: Thomson Pharma 15487209
SureChEMBL SCHEMBL118140

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