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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3343658
CHEMBL3343658
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H22NO4+

Additional synonyms for CHEMBL3343658 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(CC[n+]3cc4c(OC)c(OC)ccc4c(C)c23)cc1O
Standard InChI InChI=1S/C21H21NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22- ...
Download InChI
Standard InChI Key XWCVASCMRTXXRY-UHFFFAOYSA-O

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3343658

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
352.4 352.1543 3.39 3 51.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.4 - -.23 .16 3 26 0.73

Structural Alerts

There are 2 structural alerts for CHEMBL3343658. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XWCVASCMRTXXRY-UHFFFAOYSA-O

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3343658



BindingDB 50030258
Brenda 197476
Nikkaji J3.350.167F
PubChem 5316439 101879963
SureChEMBL SCHEMBL16804538
ZINC ZINC000013434286

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