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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL52229
CHEMBL52229
Compound Name OSTHOLE
ChEMBL Synonyms Osthole
Max Phase 0
Trade Names
Molecular Formula C15H16O3

Additional synonyms for CHEMBL52229 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C=CC(=O)Oc2c1CC=C(C)C
Standard InChI InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18 ...
Download InChI
Standard InChI Key MBRLOUHOWLUMFF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL52229

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
244.3 244.1099 3.74 3 35.53 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.69 3.69 1 18 0.46

Structural Alerts

There are 7 structural alerts for CHEMBL52229. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MBRLOUHOWLUMFF-UHFFFAOYSA-N
PubChem SID: 174006251 SID: 22405493 SID: 24824097 SID: 26749707
Wikipedia Osthol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL52229



ACToR 484-12-8
BindingDB 50240512
ChEBI 69832
eMolecules 873594
EPA CompTox Dashboard DTXSID20197507
FDA SRS XH1TI1759C
IBM Patent System 2B1337C5605CDF6DCF93F6F63F803E72
KEGG Ligand C09280
LINCS LSM-3762
Mcule MCULE-5691054147
Metabolights MTBLC69832
MolPort MolPort-000-881-851
Nikkaji J12.542C
NMRShiftDB 10017715
PubChem 10228
PubChem: Thomson Pharma 15122018
Selleck Osthole(Osthol)
SureChEMBL SCHEMBL50436
ZINC ZINC000000000566

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