ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1076705
CHEMBL1076705
Compound Name CASUARICTIN
ChEMBL Synonyms Casuarictin
Max Phase 0
Trade Names
Molecular Formula C41H28O26

Additional synonyms for CHEMBL1076705 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4 ...
Download SMILES
Standard InChI InChI=1S/C41H28O26/c42-14-1-8(2-15(43)25(14)49)36(57)67-41-3 ...
Download InChI
Standard InChI Key LUOQHILHJXUAJN-JIZJWZDPSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL1076705

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
936.7 936.0869 3.45 3 444.18 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
26 15 3 26 15 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.47 - 4.27 2.87 5 67 0.09

Structural Alerts

There are 9 structural alerts for CHEMBL1076705. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LUOQHILHJXUAJN-JIZJWZDPSA-N
Wikipedia Casuarictin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1076705



PubChem 44242636
PubChem: Thomson Pharma 85263017

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