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ChEMBL Statistics
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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

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
ChEBI 42223
DrugBank DB07715
eMolecules 509347
EPA CompTox Dashboard DTXSID5025231
FDA SRS KA46RNI6HN
Human Metabolome Database HMDB35214
IBM Patent System 444F638EC1E9D52BC82F84E094CBE244
KEGG Ligand C10343
LINCS LSM-18994
LipidMaps LMPK13040008
Mcule MCULE-1083063386
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 ZINC03824868

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