ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3039425
CHEMBL3039425
Compound Name LINAMARIN
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H17NO6

Additional synonyms for CHEMBL3039425 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N
Standard InChI InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)1 ...
Download InChI
Standard InChI Key QLTCHMYAEJEXBT-ZEBDFXRSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3039425

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
247.3 247.1056 -1.89 3 123.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.73 - -2.38 -2.38 0 17 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL3039425. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QLTCHMYAEJEXBT-ZEBDFXRSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3039425



ACToR 554-35-8
Brenda 5571
ChEBI 16441
eMolecules 5748873
EPA CompTox Dashboard DTXSID8052857
FDA SRS H3V9RP3WLO
Human Metabolome Database HMDB0033699
IBM Patent System 7FB1EB96A4FF8F7C2C2695774ED36BEC
KEGG Ligand C01594
MolPort MolPort-003-665-717
Nikkaji J6.462I
PubChem 11128
PubChem: Thomson Pharma 16813338
Rhea 16441
SureChEMBL SCHEMBL42021
ZINC ZINC000003984017

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