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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL416615
CHEMBL416615
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C34H22O22

Additional synonyms for CHEMBL416615 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1OC2COC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c5OC(=O)c6c(c(O)c(O) ...
Download SMILES
Standard InChI InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16( ...
Download InChI
Standard InChI Key IQHIEHIKNWLKFB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL416615

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
782.5 782.0603 0.02 0 385.24 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
22 13 3 22 13 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.05 - .05 -6.34 6 56 0.04

Structural Alerts

There are 9 structural alerts for CHEMBL416615. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IQHIEHIKNWLKFB-UHFFFAOYSA-N
PubChem SID: 26725299

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL416615



BindingDB 33024
PubChem 5388496

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