ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Sources

  • Scientific Literature

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 #Rotatable Bonds Polar Surface Area Molecular Species
186.2 186.0317 2.2 0 39.44 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


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

Structural Alerts

There are 6 structural alerts for CHEMBL53569. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XDROKJSWHURZGO-UHFFFAOYSA-N
Wikipedia Angelicin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL53569



ACToR 39310-13-9 523-50-2
BindingDB 50331545
Brenda 75901
ChEBI 28928
eMolecules 533763
EPA CompTox Dashboard DTXSID00200321
FDA SRS CZZ080D7BD
Human Metabolome Database HMDB0033930
IBM Patent System A9CAB1EFBF11E7F54A67C1152A899A9F
KEGG Ligand C09060
Mcule MCULE-7782406452
MolPort MolPort-002-508-765
Nikkaji J1.579B
NMRShiftDB 20123582
PubChem 10658
PubChem: Thomson Pharma 15171425
Rhea 28928
SureChEMBL SCHEMBL376379
ZINC ZINC000000073700

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