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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL51628
CHEMBL51628
Compound Name UMBELLIFERONE
ChEMBL Synonyms NSC-019790
Max Phase 0
Trade Names
Molecular Formula C9H6O3

Additional synonyms for CHEMBL51628 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc2C=CC(=O)Oc2c1
Standard InChI InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Standard InChI Key ORHBXUUXSCNDEV-UHFFFAOYSA-N

Structural Alerts

There are 6 structural alerts for CHEMBL51628. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL51628

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
162.1 162.0317 1.66 0 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.89 - 1.58 1.46 1 12 0.47

Compound Cross References

ChemSpider ChemSpider:ORHBXUUXSCNDEV-UHFFFAOYSA-N
PubChem SID: 26749818 SID: 82592 SID: 89850282
Wikipedia Umbelliferone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL51628



ACToR 93-35-6
BindingDB 50174558
ChEBI 27510
eMolecules 533086
FDA SRS 60Z60NTL4G
Human Metabolome Database HMDB29865
IBM Patent System 69137AE1396AEB5457935BEE56C173A1
KEGG Ligand C09315
LINCS LSM-3960
Mcule MCULE-5007617058
MolPort MolPort-000-718-609
Nikkaji J4.673F
NMRShiftDB 10016208
PDBe 07L
PubChem 5281426
PubChem: Drugs of the Future 87550949
PubChem: Thomson Pharma 15321753
Recon hcoumarin
SureChEMBL SCHEMBL22018
ZINC ZINC00058111

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