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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL53569
CHEMBL53569
Compound Name ANGELICIN
ChEMBL Synonyms Angelicin
Max Phase 0
Trade Names
Molecular Formula C11H6O3

Additional synonyms for CHEMBL53569 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1Oc2c(C=C1)ccc3occc23
Standard InChI InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1 ...
Download InChI
Standard InChI Key XDROKJSWHURZGO-UHFFFAOYSA-N

Clinical Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

Alternate Forms of Compound in ChEMBL


CHEMBL53569

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
186.2 186.0317 2.2 0 0 Yes Yes -


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms Num Alerts QED Weighted
- - 1.97 1.97 2 14 2 0.47

Compound Cross References

ChemSpider ChemSpider:XDROKJSWHURZGO-UHFFFAOYSA-N
Wikipedia Angelicin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL53569



KEGG Ligand C09060
ChEBI 28928
ZINC ZINC00073700
eMolecules 533763
IBM Patent System A9CAB1EFBF11E7F54A67C1152A899A9F
Patent EP0535458B1 EP0581938A1 WO1998048621A1 WO1998049281A1 WO1998018398A1 EP0723597B1 US5681737 US4939167 US5869258 EP0352198A2 EP0578066B1 WO2000071028A1 US4994263 EP0578066A1 US5998597 US5616731 US5869236 EP0535458A1 WO1993007748A2 WO2000053809A2 EP0535459A1 US4542102 US5829448 US5929108 US6010890 EP0581938B1 US4959309 EP0977592A1 WO1998018399A1 EP0883695A1 US5409964 WO1995010629A1 US5832931 EP1032321A1 WO1997032046A1 EP0352198B1
Human Metabolome Database HMDB33930
PubChem: Thomson Pharma 15171425
PubChem 10658
Mcule MCULE-7782406452

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