ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL242740
CHEMBL242740
Compound Name TECTORIGENIN
ChEMBL Synonyms Psi-Tectorigenin
Max Phase 0
Trade Names
Molecular Formula C16H12O6

Additional synonyms for CHEMBL242740 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(O)cc2OC=C(C(=O)c2c1O)c3ccc(O)cc3
Standard InChI InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7 ...
Download InChI
Standard InChI Key OBBCRPUNCUPUOS-UHFFFAOYSA-N

Structural Alerts

There are 4 structural alerts for CHEMBL242740. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL242740

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
300.3 300.0634 2.12 2 96.22 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.5 - 2.84 1.65 2 22 0.79

Compound Cross References

ChemSpider ChemSpider:OBBCRPUNCUPUOS-UHFFFAOYSA-N
Wikipedia Tectorigenin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL242740



ACToR 548-77-6
BindinDB 50241222
eMolecules 5757342
FDA SRS 855130H9CO
Human Metabolome Database HMDB42024
IBM Patent System FC44B2BB572A43E17E2881A4EC589A37
IBM Patents US20090017147 US20080292607 EP1387690A1 EP1745796A1 WO2010082177A2 US20040219226 WO2008050916A1 US7005146 US20090269772 US20090214607 US6008208 US20070292487 WO2007093839A1 WO2003092693A1 EP2046359A1 WO2010044076A2 WO2003053374A1 WO2006075311A1 EP1343459B1 EP0742012A2 EP1604647A1 US20070232495 US20080311634 WO2003015737A1 US20100285077 US20100190968 EP2068900A2 WO2008100977A2 WO2006050402A1 WO2004034820A2 EP2015849A2 EP2003968A2 WO2010039679A1 WO2007010478A2 US20060111318 US7824914 WO2008015639A2 US20070116779 WO2010136965A2 EP1984387A1 US20030232741 WO2006110172A2 US6906106 US20090253666 US20020160064 WO2007077541A2 WO2002092111A1 US7776915 US6245536 EP1234572A1 EP2046283A2 US20020197288 US20070123566 US20050037100 US20080081055 EP1904020A2 EP1986750A2 US20020197289 US20060094779 US20070122503 EP1553851A2 US20060216251 US20070014719 EP1064009B1 WO1997015308A1 WO2009104118A1 US20080020027 WO2002102349A1 US20100150895 US6852326 WO2010011541A2 EP1602354A1 US20040176310 WO2000003707A1 US20060018867 EP2252375A1 WO2006120646A1 WO2003015766A1 WO2007115181A2 US20090269395 US20020107282 WO2010082176A2 EP1630160B1 WO2009034537A2 US20090324663 WO2010082175A2 WO2008011556A2 US20060035846 US20040072764 EP1064009B9 EP1604647B1 EP2077827A1 US20060165636 WO2010067327A1 WO2007149902A1 US7033606 EP1064009B2 US20100272790 US20050249763 WO2007110801A2
KEGG Ligand C10534
MolPort MolPort-003-665-854
Nikkaji J6.452A
PubChem 5281811
PubChem: Drugs of the Future 12015584
PubChem: Thomson Pharma 14849529
SureChEMBL SCHEMBL351641
ZINC ZINC00899915

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