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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL49732
CHEMBL49732
Compound Name HERNIARIN
ChEMBL Synonyms Herniarin | 7-Methoxycoumarin | 7-Methoxy Coumarin
Max Phase 0
Trade Names
Molecular Formula C10H8O3

Additional synonyms for CHEMBL49732 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C=CC(=O)Oc2c1
Standard InChI InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H ...
Download InChI
Standard InChI Key LIIALPBMIOVAHH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL49732

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
176.2 176.0473 1.88 1 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
- - 1.82 1.82 1 13 0.48

Structural Alerts

There are 6 structural alerts for CHEMBL49732. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LIIALPBMIOVAHH-UHFFFAOYSA-N
PubChem SID: 22405497 SID: 26749539
Wikipedia Herniarin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL49732



ACToR 531-59-9
BindingDB 50303499
Brenda 6354 9518
ChEBI 5679
eMolecules 489369
EPA CompTox Dashboard DTXSID5060196
FDA SRS DGK72G008A
Human Metabolome Database HMDB0029758
IBM Patent System E7664F45BDD92D912195C044F2F029A2
KEGG Ligand C09268
LINCS LSM-3820
Mcule MCULE-4358069418
MolPort MolPort-000-881-224
Nikkaji J11.715C
PubChem 10748
PubChem: Thomson Pharma 14916321
SureChEMBL SCHEMBL61221
ZINC ZINC000000391177

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