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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

Structural Alerts

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

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

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
FDA SRS XH1TI1759C
IBM Patent System 2B1337C5605CDF6DCF93F6F63F803E72
KEGG Ligand C09280
LINCS LSM-3762
Mcule MCULE-5691054147
MolPort MolPort-000-881-851
Nikkaji J12.542C
NMRShiftDB 10017715
PubChem 10228
PubChem: Thomson Pharma 15122018
Selleck Osthole(Osthol)
SureChEMBL SCHEMBL50436
ZINC ZINC00000566

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