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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL311226
CHEMBL311226
Compound Name CASTANOSPERMINE
ChEMBL Synonyms Castanospermine
Max Phase 0
Trade Names
Molecular Formula C8H15NO4

Additional synonyms for CHEMBL311226 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
Standard InChI InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10 ...
Download InChI
Standard InChI Key JDVVGAQPNNXQDW-TVNFTVLESA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL311226

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
189.2 189.1001 -2 0 84.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.66 6.75 -.93 -1.05 0 13 0.35

Structural Alerts

There are no structural alerts for CHEMBL311226

Compound Cross References

ChemSpider ChemSpider:JDVVGAQPNNXQDW-TVNFTVLESA-N
PubChem SID: 11532892 SID: 26751872 SID: 26751873
Wikipedia Castanospermine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL311226



ACToR 79831-76-8
BindingDB 36388
Brenda 110376 740
ChEBI 27860
DrugBank DB01816
eMolecules 30154528 489423
FDA SRS Q0I3184XM7
IBM Patent System A8F32E0A56B305FD581DBBB14A9A4BDC
KEGG Ligand C02256
Metabolights MTBLC27860
MolPort MolPort-003-845-673
Nikkaji J52.984B
PDBe CTS
PubChem 54445
PubChem: Thomson Pharma 14772893 14772891
SureChEMBL SCHEMBL61040
ZINC ZINC000003775177

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