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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3318156
CHEMBL3318156
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H14O4

Additional synonyms for CHEMBL3318156 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C(=O)C(=C(Oc2c1)c3ccc(C)cc3)O
Standard InChI InChI=1S/C17H14O4/c1-10-3-5-11(6-4-10)17-16(19)15(18)13-8-7- ...
Download InChI
Standard InChI Key WHTTVCYTRJNKSL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3318156

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
282.3 282.0892 3.48 2 59.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.71 - 4.29 4.27 3 21 0.78

Structural Alerts

There are 3 structural alerts for CHEMBL3318156. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WHTTVCYTRJNKSL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3318156



EPA CompTox Dashboard DTXSID50529377
PubChem 13220850

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