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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1300942
CHEMBL1300942
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H14O6

Additional synonyms for CHEMBL1300942 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1coc(c2ccc(OC)cc2)c1C(=O)OC
Standard InChI InChI=1S/C15H14O6/c1-18-10-6-4-9(5-7-10)13-12(15(17)20-3)11( ...
Download InChI
Standard InChI Key PSYDMQMBDOLEEN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1300942

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
290.3 290.079 2.53 4 74.97 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.9 1.9 2 21 0.81

Structural Alerts

There are 2 structural alerts for CHEMBL1300942. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PSYDMQMBDOLEEN-UHFFFAOYSA-N
PubChem SID: 14734830

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1300942



eMolecules 2121507
EPA CompTox Dashboard DTXSID10358145
Mcule MCULE-2524308262
MolPort MolPort-002-085-570
Nikkaji J3.230.260B
PubChem 878575
ZINC ZINC000000448157

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