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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

Structural Alerts

There are no structural alerts for CHEMBL311226

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

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
BindinDB 36388
ChEBI 27860
eMolecules 30154528 489423
FDA SRS Q0I3184XM7
IBM Patent System A8F32E0A56B305FD581DBBB14A9A4BDC
IBM Patents US20020052505 EP0374886A2 WO2003033650A2 WO2006024668A1 US20030203846 US20060189620 US6673908 US20100144845 US20050177891 US20030199473 US20090018141 US7247646 US20080004271 WO2007056083A2 WO2005087728A1 US20040254201 US20090191195 WO2002076402A2 US20050003343 WO2008140603A2 EP2170907A2 EP0628035A1 WO2008115601A1 WO2005110428A2 WO2008016702A2 EP2139526A1 US5919464 WO1992011867A1 WO1991017170A1 EP0295538A2 US20040225005 EP1981888A2 US5691346 US20050181033 US7838234 US20060223785 US20070021381 WO1993002057A1 US20090017026 US20050272766 US20070037977 US20100285498 EP1542991A1 US20070249655 US20090203743 US20050272703 US20100166657 US20060041962 EP2078016A2 US20060140966 US7381722 WO2009134396A2 EP1598340A1 WO2009070844A1 US20080139582 WO2004080445A1 EP0229546A1 US7262194 EP1680105A2 EP0374885A1 WO2006094012A2 US6710086 US6407135 EP2114901A1 US20080138349 EP1625130A2 WO2004043336A2 US6773669 EP1282607A2 US20040220202 US20060009622 US20090023798 US20100297067 EP1732591A2 WO2005099824A1 US20060135595 US6916829 EP1855676A1 EP1750696A2 US6136820 US5043273 US6100277 WO2005035500A2 US20070178081 EP1505980B1 EP0560149A1 WO2004101023A2 US7514444 WO2009103953A1 US6172110 EP2059236A2 EP1282606A2 EP1517899B1 EP1635826A2 US7718662 EP2004694A2 US20100048563 US6630455 EP1656124A1 US6313296
KEGG Ligand C02256
MolPort MolPort-003-845-673
Nikkaji J52.984B
PDBe CTS
PubChem 54445
PubChem: Thomson Pharma 14772893 14772891
SureChEMBL SCHEMBL61040

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