ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL51628
CHEMBL51628
Compound Name UMBELLIFERONE
ChEMBL Synonyms SID26749818 | NSC-019790 | SID82592 | SID89850282
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

Clinical Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

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 #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
162.1 162.0317 1.66 0 0 Yes Yes NEUTRAL


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms Num Alerts QED Weighted
7.89 - 1.58 1.46 1 12 2 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



PDBe 07L
PubChem: Drugs of the Future 87550949
KEGG Ligand C09315
ChEBI 27510
ZINC ZINC00058111
eMolecules 533086
IBM Patent System 69137AE1396AEB5457935BEE56C173A1
Patent WO1996030540A2 EP0174958B1 EP0173255B1 US6025149 US5811390 US5716853 US5869031 US5760008 US5473058 US5362628 EP0157629A2 WO1993013193A1 US4151291 EP0782572A2 EP0396642B1 US3950322 WO1994001538A1 US4932871 WO1992022545A1 EP0475045B1 EP0854912A1 US5512667 US4534317 US5019496 EP0416514A2 EP0620918B1 WO2000049901A2 EP0853881A2 US4411946 US5811382 US4916060 EP0745602A1 US4629688 EP0157629B1 EP0313986B1 EP0110682B1 EP0357586B1 EP0514467B1 EP0817785A2 US4334020 EP1055409A1 WO1993014399A1 US5264345 EP0056157A1 EP0413152A1 EP0174958A1 WO1990008529A2 WO1993018407A1 WO1998003596A1 EP0652944A1 WO1999047118A1 US6143492 US5576424 US5059790 EP0324912A2 US4447529 US5247099 EP0396642A1 WO1993024618A1 US4275149 US5300439 US5116759 WO2000000626A1 EP0413152B1 US4296039 US5112739 WO2000022159A1 US4492751 US6093411 US4398031 WO1997013840A1 EP0731664A1 EP0416514B1 US4591554 US4791055 EP0173255A2 US5478754 US4452811 WO2000035900A1 WO2000020641A1 EP0971743A1 WO1998047534A1 US5955604 US5872265 US5639737 EP0383126A2 WO1996009298A1 US5011964 US5108932 WO1985003356A1 US6017760 WO1999018437A1 US5770176 EP0914392B1 US5720304 US4616033 EP0765883A1 EP0110682A2 WO1996031206A2 US5780227
FDA SRS 60Z60NTL4G
SureChem SureCN22018
Human Metabolome Database HMDB29865
PubChem: Thomson Pharma 15321753
PubChem 5281426
Mcule MCULE-5007617058
NMRShiftDB 10016208

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