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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL226507
CHEMBL226507
Compound Name SINENSETIN
ChEMBL Synonyms Sinensetin
Max Phase 0
Trade Names
Molecular Formula C20H20O7

Additional synonyms for CHEMBL226507 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)cc3O2
Standard InChI InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18 ...
Download InChI
Standard InChI Key LKMNXYDUQXAUCZ-UHFFFAOYSA-N

Structural Alerts

There are 4 structural alerts for CHEMBL226507. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL226507

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
372.4 372.1209 3.05 6 72.45 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.63 2.63 2 27 0.77

Compound Cross References

ChemSpider ChemSpider:LKMNXYDUQXAUCZ-UHFFFAOYSA-N
PubChem SID: 26757004
Wikipedia Sinensetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL226507



ACToR 2306-27-6
BindinDB 50338975
ChEBI 9159
eMolecules 1936007
FDA SRS 240LNZ51AT
Human Metabolome Database HMDB36633
IBM Patent System AFE61714CC31F7FFD6DA917C934E185C
IBM Patents WO2010123930A2 WO2010090987A1 EP1976976A2 US20090118359 US20080292607 EP1928480A2 WO2005096704A2 EP1324809B1 EP1069834B1 US20090269772 WO2007109071A2 US20090215852 US20070232495 US20030068276 US6025387 US20090175995 US20020068100 US20100178390 WO2003003818A2 US20100158840 US20070166256 EP1214040A1 WO2001032160A2 US6860232 EP2001435A1 EP2003968A2 US20090081318 US20070275106 EP1143810A1 WO2010090983A1 US20070243288 WO2010036576A1 US6708647 WO2000023073A1 US7767238 WO2003000700A2 US6987125 WO2004021806A1 US6555523 US20040214882 EP1624887A1 US7108887 US20100019197 EP1990049A2 WO2007002897A2 US20070110851 US6872771 US20080033027 US20070207221 WO2007024982A2 WO2006127996A2 US20040219279 EP1541159A1 US20040081734 EP1545246A1 US20070224299 US20100015255 US6133241 EP0605261A3 US20080287374 US20070031398 WO2007085775A2 US20050058709 USRE41537 US6562866 US6846494 US7201928 WO1999021570A1 US20050181080 US20100150895 WO2001021137A1 US20080230744 WO2000019998A1 US6528099 EP1561476A1 US7115298 US5580545 WO2010080866A2 EP1883300A2 WO1999052380A1 WO2004100981A1 EP1024819A1 WO2009059890A1 US20100227002 US20040157800 US7683095 EP1018896A1 EP1069834A1 US20030121477 EP1782701A1 EP1907007A2 WO2000015047A1 US7238379 WO2006045008A2 US20080038383 EP0960572A1 EP1591112A1 US7485332 WO2007110801A2 US20070184132
KEGG Ligand C10186
LINCS LSM-3903
MolPort MolPort-001-741-112
Nikkaji J94.519F
NMRShiftDB 20237348
PubChem 145659
PubChem: Thomson Pharma 14779639
SureChEMBL SCHEMBL621101
ZINC ZINC01531698

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