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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333813
CHEMBL2333813
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C36H38INO10

Additional synonyms for CHEMBL2333813 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)c3ccc(I) ...
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Standard InChI InChI=1S/C36H38INO10/c1-19(39)44-18-35(4)26-16-28(47-32(42)2 ...
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Standard InChI Key GKHKKKFWFAYGDA-HRSZXCBJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333813

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
771.6 771.154 5.65 6 151.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 1 3 11 1 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.61 5.01 7.07 7.07 3 48 0.19

Structural Alerts

There are 8 structural alerts for CHEMBL2333813. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GKHKKKFWFAYGDA-HRSZXCBJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333813



BindingDB 50429596
Brenda 210074
PubChem 71560927
PubChem: Thomson Pharma 163561196
ZINC ZINC000095591565

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