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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3311038
CHEMBL3311038
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H22O6

Additional synonyms for CHEMBL3311038 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(OC)c(cc1OC)C2=COc3c4C=CC(C)(C)Oc4ccc3C2=O
Standard InChI InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12 ...
Download InChI
Standard InChI Key OBIUGMGQVQMVSK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3311038

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
394.4 394.1416 4.67 4 67.13 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.01 4.01 3 29 0.64

Structural Alerts

There are 3 structural alerts for CHEMBL3311038. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OBIUGMGQVQMVSK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3311038



ACToR 75425-27-3
Brenda 62157
eMolecules 36000927
EPA CompTox Dashboard DTXSID30226352
IBM Patent System 7E6B9FA6AF778B1F72006B13E41C6A7E
LipidMaps LMPK12050076
Nikkaji J939.589J
PubChem 156793
PubChem: Thomson Pharma 163453772
SureChEMBL SCHEMBL5094581

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