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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

Structural Alerts

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

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

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
BindinDB 32021
eMolecules 493879
FDA SRS YM64C2P6UX
Human Metabolome Database HMDB32876
IBM Patent System 8110031A94E2F56CFACECDEAFBEA00D7
IBM Patents WO2006053458A1 US20090092697 EP0904061A1 WO2006092739A1 US20100240591 EP1192033B1 US20100260860 US20080184651 US7728035 US20080255072 US20070225310 US20080213393 US20070141181 EP1276461A2 EP0636602A1 EP0900261B1 EP0537313A1 US6624192 WO2006026284A2 US20070161885 US7045611 US6793944 EP0525073B1 US20090195631 US20080118591 US20100159026 WO2008017307A1 EP1043530A2 US3999716 EP0693403A2 WO2002088261A1 US5840306 US7351474 EP1917966B1 EP0843317A2 WO1996029413A2 US20050142130 EP2218707A1 EP1280893A2 EP2212020A1 US6972195 WO2010051296A1 US7524995 EP1232269A1 EP1787734A2 US20080245411 US20060228487 WO2008145394A3 US6599501 US6875746 EP1259269A1 EP1928291A2 EP0251345A2 US4564958 US7262184 WO1996030520A2 WO1996030034A1 US6653081 EP2121158A2 WO2006136396A2 EP0928781A1 WO2000036665A1 US20030129261 US20070197563 US6387524 US20080221046 US20030229032 US20020119950 US7259106 EP1841402A1 US20090228993 WO2006037026A2 WO2006027058A1 US6573652 EP1722636B1 US5330981 WO2010086350A1 EP1851542B1 EP1846003A1 US20080038356 EP2196450A1 EP0520414B1 EP1855696A2 EP1301564A1 US20090246377 WO2010124874A1 WO1999016432A1 US7011467 WO2009000296A2 WO2010072513A2 WO2010000879A2 WO1998004507A1 EP0689604A1 EP0343993B1 EP1992425A1 EP0938338B1 EP1232269B1 WO1999058598A1 US20100112608 US20060240485
KEGG Ligand C10401
LINCS LSM-20950
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

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