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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL120830
CHEMBL120830
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H16O4

Additional synonyms for CHEMBL120830 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1OC2=C(C(=O)Oc3ccc(O)c(C)c23)C1(C)C
Standard InChI InChI=1S/C15H16O4/c1-7-9(16)5-6-10-11(7)13-12(14(17)19-10)15 ...
Download InChI
Standard InChI Key SWHQTQFJVVJCQA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL120830

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
260.3 260.1049 2.84 0 55.76 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
9.88 - 3.07 3.07 1 19 0.58

Structural Alerts

There are 4 structural alerts for CHEMBL120830. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SWHQTQFJVVJCQA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL120830



Nikkaji J2.466.305A
PubChem 10244346
PubChem: Thomson Pharma 15247084

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