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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL40275
CHEMBL40275
Compound Name ALOE-EMODIN
ChEMBL Synonyms aloe emodin
Max Phase 0
Trade Names
Molecular Formula C15H10O5

Additional synonyms for CHEMBL40275 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Standard InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)1 ...
Download InChI
Standard InChI Key YDQWDHRMZQUTBA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL40275

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 1.72 1 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
6.3 - 3.25 1.52 2 20 0.73

Structural Alerts

There are 6 structural alerts for CHEMBL40275. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YDQWDHRMZQUTBA-UHFFFAOYSA-N
PubChem SID: 144212717 SID: 174006955 SID: 26756894 SID: 26756895 SID: 46501246 SID: 545430
Wikipedia Aloe_emodin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL40275



ACToR 481-72-1
BindingDB 50085551
Brenda 28097 11587
ChEBI 2607
eMolecules 504178
EPA CompTox Dashboard DTXSID2030695
FDA SRS C8IYT9CR7C
Human Metabolome Database HMDB0030829
IBM Patent System 5B9B2B93382548D022020E1C61B68DD4
KEGG Ligand C10294
LipidMaps LMPK13040002
Mcule MCULE-6965338444
Metabolights MTBLC2607
MolPort MolPort-003-931-716
Nikkaji J5.780K
NMRShiftDB 2493
PubChem 10207
PubChem: Drugs of the Future 22395915
PubChem: Thomson Pharma 14872626
SureChEMBL SCHEMBL309756
ZINC ZINC000004098644

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