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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3527329
CHEMBL3527329
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H10O6

Additional synonyms for CHEMBL3527329 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)C2=COc3cc4OCOc4c(O)c3C2=O
Standard InChI InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7- ...
Download InChI
Standard InChI Key NUGRQNBDTZWXTP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3527329

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
298.3 298.0477 2.6 1 89.13 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.33 - 2.63 1.55 3 22 0.72

Structural Alerts

There are 4 structural alerts for CHEMBL3527329. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NUGRQNBDTZWXTP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3527329



ACToR 41653-81-0
BindingDB 50088502
ChEBI 5970
EPA CompTox Dashboard DTXSID60415191
Human Metabolome Database HMDB0033820
IBM Patent System 2E01C0FD3F959857E7C09AA6A629CE89
KEGG Ligand C10467
LipidMaps LMPK12050383
Metabolights MTBLC5970
Nikkaji J17.624I
PubChem 5281779
SureChEMBL SCHEMBL12073700

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