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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL242740
CHEMBL242740
Compound Name TECTORIGENIN
ChEMBL Synonyms 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

Sources

  • Scientific Literature

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

Structural Alerts

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

Compound Cross References

ChemSpider ChemSpider:OBBCRPUNCUPUOS-UHFFFAOYSA-N
Wikipedia Tectorigenin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL242740



ACToR 548-77-6
BindingDB 50241222
Brenda 144039
ChEBI 9429
eMolecules 5757342
EPA CompTox Dashboard DTXSID50203286
FDA SRS 855130H9CO
Human Metabolome Database HMDB0042024
IBM Patent System FC44B2BB572A43E17E2881A4EC589A37
KEGG Ligand C10534
LipidMaps LMPK12050385
Mcule MCULE-2089260732
Metabolights MTBLC9429
MolPort MolPort-003-665-854
Nikkaji J6.452A
PubChem 5281811
PubChem: Drugs of the Future 12015584
PubChem: Thomson Pharma 14849529
SureChEMBL SCHEMBL351641
ZINC ZINC000000899915

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