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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

Sources

  • Scientific Literature

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
Brenda 164082 13662
ChEBI 34778
eMolecules 2735801
EPA CompTox Dashboard DTXSID40193960
FDA SRS 92M5F28TVF
Human Metabolome Database HMDB0005781
IBM Patent System 2998B624AD758D8B4A5B8E9C97CDA242
KEGG Ligand C14536
LINCS LSM-45527
LipidMaps LMPK12050104
Metabolights MTBLC34778
MolPort MolPort-003-889-283
Nikkaji J17.583H
PubChem 5317750
PubChem: Thomson Pharma 14873132
SureChEMBL SCHEMBL19720
ZINC ZINC000005999205

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