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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL161878
CHEMBL161878
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H16O8

Additional synonyms for CHEMBL161878 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(Oc2cc(O)c(OC)c(O)c2C1=O)c3ccc(O)c(OC)c3
Standard InChI InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22) ...
Download InChI
Standard InChI Key XUWTZJRCCPNNJR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL161878

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
360.3 360.0845 2.6 4 118.59 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.29 - 2.41 .94 3 26 0.65

Structural Alerts

There are 5 structural alerts for CHEMBL161878. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XUWTZJRCCPNNJR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL161878



ACToR 10173-01-0
Brenda 61948
eMolecules 31705443
EPA CompTox Dashboard DTXSID30144148
Human Metabolome Database HMDB0033819
IBM Patent System C64A7D759BBDD887F57F6C6458559DC4
LipidMaps LMPK12112999
Mcule MCULE-2090780034
MolPort MolPort-001-742-367
Nikkaji J15.593D
PubChem 5464461
PubChem: Thomson Pharma 14953520
SureChEMBL SCHEMBL13560795
ZINC ZINC000005732760

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