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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL242741
CHEMBL242741
Compound Name PSI-TECTORIGENIN
ChEMBL Synonyms Psi-Tectorigenin
Max Phase 0
Trade Names
Molecular Formula C16H12O6

Additional synonyms for CHEMBL242741 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(O)cc(O)c2C(=O)C(=COc12)c3ccc(O)cc3
Standard InChI InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16 ...
Download InChI
Standard InChI Key UYLQOGTYNFVQQX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL242741

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 NEUTRAL


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
6.82 - 2.34 1.44 2 22 0.79

Structural Alerts

There are 4 structural alerts for CHEMBL242741. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UYLQOGTYNFVQQX-UHFFFAOYSA-N
Wikipedia Psi-Tectorigenin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL242741



ACToR 13111-57-4
BindingDB 50025622
eMolecules 595210
EPA CompTox Dashboard DTXSID00156899
FDA SRS 8HXB4THX7F
IBM Patent System 3BCC9AD29BC87474F0FAF8EA794E911A
LipidMaps LMPK12050429
Nikkaji J14.262J
PubChem 5353911
PubChem: Thomson Pharma 15394918
SureChEMBL SCHEMBL571713
ZINC ZINC000003874807

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