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

Structural Alerts

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

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

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