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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL513024
CHEMBL513024
Compound Name GLYCITEIN
ChEMBL Synonyms Glycitein
Max Phase 0
Trade Names
Molecular Formula C16H12O5

Additional synonyms for CHEMBL513024 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2C(=O)C(=COc2cc1O)c3ccc(O)cc3
Standard InChI InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11) ...
Download InChI
Standard InChI Key DXYUAIFZCFRPTH-UHFFFAOYSA-N

Structural Alerts

There are 3 structural alerts for CHEMBL513024. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL513024

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
284.3 284.0685 2.37 2 75.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.03 - 2.55 2.04 2 21 0.89

Compound Cross References

ChemSpider ChemSpider:DXYUAIFZCFRPTH-UHFFFAOYSA-N
Wikipedia Glycitein

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL513024



ACToR 40957-83-3
BindinDB 50241530
ChEBI 34778
eMolecules 2735801
FDA SRS 92M5F28TVF
Human Metabolome Database HMDB05781
IBM Patent System 2998B624AD758D8B4A5B8E9C97CDA242
IBM Patents US20030175345 US7572808 US20060277631 EP0943245B1 US20090312408 WO2008155391A2 US20060287341 WO2009050085A1 EP1267851B1 US7678808 EP1740061A1 WO2000013661A1 US20060116510 US6849281 US20080050398 EP1070504A1 US7244843 EP1993371A2 EP1448542A1 WO2008054426A1 EP2052630A1 EP2242561A2 US20100279367 EP0980363A1 US6541062 US6509043 EP0906761B1 US6033714 EP1491192A1 WO1998003084A1 US20040071800 EP2142534A2 WO2010053732A1 US20070141113 WO2006086562A2 WO2009080022A1 WO2004034820A2 US20090018185 WO2008065072A1 EP2026813A2 US20050143381 US20040086553 US20060193818 EP2057143A2 WO2008126980A1 US20060099157 WO2008046796A2 WO2007022317A2 US20070078083 US20060115518 WO2008030651A1 WO2001078701A2 US6372782 EP1388297A1 US7851622 EP1565188A2 EP1929271A1 US7781648 US7396855 EP1037590A2 US20070196496 WO2006127561A2 US20030129263 US20080138481 US5827682 WO2008097861A2 US20020110604 US20080081348 US20090011078 WO2001001933A2 US7452892 US20080280885 US20090186834 EP1740056A1 EP1895856A2 WO2002062367A1 US20060100133 US20100048689 US20080299220 US20040191189 US20100041622 WO2007053794A2 WO2010138535A1 US20070269577 WO2010135396A2 WO2005042757A1 US20060287322 EP1340501A1 US20090148433 US20070122843 WO2004004655A2 EP1133308B1 EP1875920A2 US6787151 EP1814805A2 EP1998630A2 US20070208029 US20080171750 WO2009007771A1 US20030104084
KEGG Ligand C14536
Nikkaji J17.583H
PubChem 5317750
PubChem: Thomson Pharma 14873132
SureChEMBL SCHEMBL19720
ZINC ZINC05999205

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