ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL277346
CHEMBL277346
Compound Name OCTYL_GALLATE
ChEMBL Synonyms E311
Max Phase 0
Trade Names
Molecular Formula C15H22O5

Additional synonyms for CHEMBL277346 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
Standard InChI InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18 ...
Download InChI
Standard InChI Key NRPKURNSADTHLJ-UHFFFAOYSA-N

Structural Alerts

There are 12 structural alerts for CHEMBL277346. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL277346

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
282.3 282.1467 4.11 9 86.99 NEUTRAL


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
7.94 - 4.33 4.19 1 20 0.36

Compound Cross References

ChemSpider ChemSpider:NRPKURNSADTHLJ-UHFFFAOYSA-N
PubChem SID: 144210592 SID: 26757543
Wikipedia Octyl_gallate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL277346



ACToR 1034-01-1
BindinDB 50240376
ChEBI 83631
eMolecules 495046
FDA SRS 079IIA2811
Human Metabolome Database HMDB33375
IBM Patent System ECC9EA14C67A81FC6DB6BD87ABDFB17A
IBM Patents WO2004022032A2 WO2007002013A2 US20060091044 EP0044729A1 WO2008046895A1 EP1512323B1 US20080260913 US20050079228 US20090155569 EP1974726B1 EP1764399B1 WO2007089645A2 US7781467 WO2004089289A2 WO2001093825A1 WO2010093507A2 US20080234352 US20080015218 US7629400 US20090087789 EP2063719A1 EP0643397B1 US20050287278 EP1677812A2 EP1439866B1 US20070026067 WO2008113388A1 US20050196376 EP2052061A2 US20070232698 WO2009108851A1 WO2006099253A1 US20070042044 EP1817010A2 US20060141301 WO2009026473A2 US20070219158 EP1702762A1 EP2205320A1 US20100330010 US20060165739 EP2217072A2 EP1412324A2 US4050945 US20030017551 EP1912708A1 EP2218334A2 EP1674106A1 WO2006028612A1 EP2245133A1 US20040105884 EP0870549B1 WO2006079828A1 US20040028732 US20090074708 WO2006098980A2 US5674895 US20080199561 WO1998037778A1 EP1660025B1 US20070289203 US5853753 EP1669989A1 WO2005049069A1 US20050226898 WO2002100344A2 US7799506 EP1882726A1 US20030124177 EP0523172A1 US20050233903 WO1998050532A2 WO2008091518A1 EP0919628A1 US20050019409 US20100210784 EP1804594A2 WO2008130587A2 US20100036148 WO2007013633A1 EP0664292A1 WO2007104412A1 US4985394 EP1174039B1 EP2037873A2 WO2007045566A1 US4601588 US6696484 EP2259676A1 EP1270257A2 WO2005094777A1 EP2219188A1 WO2008124370A1 US20070164468 WO2003065982A2 US20060159714 EP1140027B1 US20050106194 US20050129765 EP2195410A1
Mcule MCULE-8649192489
MolPort MolPort-001-789-644
Nikkaji J12.253J
PubChem 61253
PubChem: Thomson Pharma 15096298
SureChEMBL SCHEMBL36234

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