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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

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

Structural Alerts

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

Compound Cross References

ChemSpider ChemSpider:DXYUAIFZCFRPTH-UHFFFAOYSA-N
Wikipedia Glycitein

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL513024



ACToR 40957-83-3
BindingDB 50241530
ChEBI 34778
eMolecules 2735801
EPA CompTox Dashboard DTXSID40193960
FDA SRS 92M5F28TVF
Human Metabolome Database HMDB05781
IBM Patent System 2998B624AD758D8B4A5B8E9C97CDA242
KEGG Ligand C14536
LipidMaps LMPK12050104
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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