ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Structural Alerts

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

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

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
BindinDB 50085551
ChEBI 2607
eMolecules 504178
FDA SRS C8IYT9CR7C
Human Metabolome Database HMDB30829
IBM Patent System 5B9B2B93382548D022020E1C61B68DD4
IBM Patents US4215062 WO2001055262A1 US20050118130 EP0822178B1 US20070264362 US20050287131 EP1781107A2 US7812012 US20090137438 WO2009090483A1 EP1787679A1 US4595592 EP2234953A1 WO2001088262A2 EP0636602A1 EP0822178B9 US20090054354 WO2001091735A2 US6624192 US5648258 US20040121968 US20070275150 WO2008138516A1 US20070032463 EP1166791A2 US20070141113 WO2008100977A2 WO2009106910A1 EP1639018A1 EP0328775A1 WO2008060695A2 WO2010072671A1 US5587364 EP1399411A1 US20030205167 EP0965345A2 WO1994008738A1 US7754704 US5786342 EP1930013A1 EP2060562A1 EP1278531A1 EP1669344A1 US20090004307 US7268162 US6264930 WO2010076112A2 EP1289513B1 US20050075497 EP0328775B1 EP2124984A2 US4957907 EP1808175A1 WO2002003999A1 EP0619117A2 US4615369 US4602004 EP2144904A1 US5986129 EP1731158A1 US5393898 WO1991015954A1 US20020114825 US20070037992 EP1882472A1 US20040102526 US20040121457 WO2010062087A2 WO2008066370A1 EP0928781A1 EP0554381B2 WO2001085189A1 EP1567474B1 EP1829534A1 US7258877 US20090318571 EP0544880A1 US20070238784 EP2206509A1 US20040192623 US20100196289 US4656029 US7674784 US20100256217 US7453004 EP2081446A1 EP1841402B1 US20100021568 WO2010012466A1 WO2006012329A2 WO2009016018A1 WO2002090313A1 WO2006051400A1 WO2004113390A1 EP2007777A1 EP0857485A2 US20100286104 EP1202998B1 EP0619117B1 EP0965346A2
KEGG Ligand C10294
Mcule MCULE-6965338444
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 ZINC04098644

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