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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL124885
CHEMBL124885
Compound Name
ChEMBL Synonyms Eupatorin-5-Methylether
Max Phase 0
Trade Names
Molecular Formula C19H18O7

Additional synonyms for CHEMBL124885 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1O)C2=CC(=O)c3c(OC)c(OC)c(OC)cc3O2
Standard InChI InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-1 ...
Download InChI
Standard InChI Key LYLDPYNWDVVPIQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL124885

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
358.4 358.1053 3.2 5 87.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.99 - 3.26 3.26 3 26 0.75

Structural Alerts

There are 4 structural alerts for CHEMBL124885. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LYLDPYNWDVVPIQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL124885



ACToR 21764-09-0
BindingDB 50134461
eMolecules 4368488
EPA CompTox Dashboard DTXSID70427265
IBM Patent System A29F323DF24465CF7CC3C6412B61582E
LipidMaps LMPK12111241
Mcule MCULE-8103528492
MolPort MolPort-009-753-911
Nikkaji J428.538G
PubChem 7020615
PubChem: Thomson Pharma 15214583
SureChEMBL SCHEMBL1764630
ZINC ZINC000002566088

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