ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL289277
CHEMBL289277
Compound Name EMODIN
ChEMBL Synonyms Emodin
Max Phase 0
Trade Names
Molecular Formula C15H10O5

Additional synonyms for CHEMBL289277 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Standard InChI InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4 ...
Download InChI
Standard InChI Key RHMXXJGYXNZAPX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL289277

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
270.2 270.0528 2.57 0 94.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.39 - 3.64 1.61 2 20 0.68

Structural Alerts

There are 6 structural alerts for CHEMBL289277. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RHMXXJGYXNZAPX-UHFFFAOYSA-N
PubChem SID: 11111157 SID: 11111158 SID: 124880055 SID: 124880057 SID: 144210197 SID: 144213535 SID: 17389019 SID: 174006698 SID: 26753048 SID: 47193718 SID: 477762 SID: 50105616 SID: 50105617 SID: 85231039 SID: 90340961
Wikipedia Emodin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL289277



ACToR 518-82-1
BindingDB 11318
Brenda 3072 14293 78965 37045
ChEBI 42223
DrugBank DB07715
eMolecules 509347
EPA CompTox Dashboard DTXSID5025231
FDA SRS KA46RNI6HN
Human Metabolome Database HMDB0035214
IBM Patent System 444F638EC1E9D52BC82F84E094CBE244
KEGG Ligand C10343
LINCS LSM-18994
LipidMaps LMPK13040008
Mcule MCULE-1083063386
Metabolights MTBLC42223
MolPort MolPort-000-165-354
Nikkaji J6.587K
PDBe EMO
PubChem 3220
PubChem: Drugs of the Future 12015057
PubChem: Thomson Pharma 14848365
Selleck Emodin
SureChEMBL SCHEMBL177689
ZINC ZINC000003824868

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