ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL459397
CHEMBL459397
Compound Name LUPININE
ChEMBL Synonyms Lupinine
Max Phase 0
Trade Names
Molecular Formula C10H19NO

Additional synonyms for CHEMBL459397 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@@H]1CCCN2CCCC[C@H]12
Standard InChI InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H ...
Download InChI
Standard InChI Key HDVAWXXJVMJBAR-VHSXEESVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL459397

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
169.3 169.1467 1.28 1 23.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.12 1.57 -1.08 0 12 0.64

Structural Alerts

There are no structural alerts for CHEMBL459397

Compound Cross References

ChemSpider ChemSpider:HDVAWXXJVMJBAR-VHSXEESVSA-N
Wikipedia Lupinine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL459397



ACToR 486-70-4
ChEBI 28012
eMolecules 439941
EPA CompTox Dashboard DTXSID00197565
FDA SRS 33BAJ73U1F
IBM Patent System C366AAE7730AC5692A0426CE32219C00
KEGG Ligand C10773
LINCS LSM-19023
Mcule MCULE-7143977650 MCULE-9153812583
Metabolights MTBLC28012
MolPort MolPort-001-790-881
Nikkaji J37.652C
PubChem 91461
PubChem: Thomson Pharma 16118178 16902336
SureChEMBL SCHEMBL177708
ZINC ZINC000003881368

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