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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL418068
CHEMBL418068
Compound Name RHEIN
ChEMBL Synonyms Rhein
Max Phase 0
Trade Names
Molecular Formula C15H8O6

Additional synonyms for CHEMBL418068 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Standard InChI InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(1 ...
Download InChI
Standard InChI Key FCDLCPWAQCPTKC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL418068

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
284.2 284.0321 1.95 1 111.9 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.17 - 4.29 .1 2 21 0.74

Structural Alerts

There are 6 structural alerts for CHEMBL418068. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FCDLCPWAQCPTKC-UHFFFAOYSA-N
PubChem SID: 124883454 SID: 124883455 SID: 144208296 SID: 17388745 SID: 50104142 SID: 855879
Wikipedia Rhein_(molecule)

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL418068



ACToR 478-43-3
BindingDB 32021
Brenda 139212 27108 10768 108348
ChEBI 8825
DrugBank DB13174
eMolecules 493879
EPA CompTox Dashboard DTXSID4026000
FDA SRS YM64C2P6UX
Human Metabolome Database HMDB0032876
IBM Patent System 8110031A94E2F56CFACECDEAFBEA00D7
KEGG Ligand C10401
LINCS LSM-20950
LipidMaps LMPK13040015
Mcule MCULE-1248137705
MolPort MolPort-001-742-586
Nikkaji J12.584I
PDBe RHN
PubChem 10168
PubChem: Drugs of the Future 12015962
PubChem: Thomson Pharma 14799795
Selleck Rhein-Monorhein
SureChEMBL SCHEMBL25253
ZINC ZINC000004098704

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