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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL517449
CHEMBL517449
Compound Name LIMONIN
ChEMBL Synonyms Limonin
Max Phase 0
Trade Names
Molecular Formula C26H30O8

Additional synonyms for CHEMBL517449 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@]5(C)[C@@H](OC(=O)[C@ ...
Download SMILES
Standard InChI InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18( ...
Download InChI
Standard InChI Key KBDSLGBFQAGHBE-MSGMIQHVSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL517449

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
470.5 470.1941 3.14 1 104.57 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .47 .47 1 34 0.46

Structural Alerts

There are 9 structural alerts for CHEMBL517449. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KBDSLGBFQAGHBE-MSGMIQHVSA-N
PubChem SID: 144205066 SID: 170465751

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL517449



ACToR 1180-71-8
ChEBI 16226
ChemicalBook CB9125063
eMolecules 30152422 2736517
EPA CompTox Dashboard DTXSID8045985
FDA SRS L0F260866S
IBM Patent System 9C3D95D7B96A32CC363C8F841ED2DB1A
KEGG Ligand C03514
LINCS LSM-2105
Metabolights MTBLC16226
MolPort MolPort-001-742-490
Nikkaji J9.856F
PubChem 179651
Rhea 16226
Selleck Limonin
SureChEMBL SCHEMBL320315
ZINC ZINC000004096134

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