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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3287734
CHEMBL3287734
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H16O5

Additional synonyms for CHEMBL3287734 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1coc2c3ccc4c(CC[C@@H](O)[C@]4(C)O)c3C(=O)C(=O)c12
Standard InChI InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2 ...
Download InChI
Standard InChI Key RTKDBIDPGKCZJS-KZULUSFZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3287734

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
312.3 312.0998 2.34 0 87.74 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.76 - 1.03 1.03 2 23 0.73

Structural Alerts

There are 4 structural alerts for CHEMBL3287734. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RTKDBIDPGKCZJS-KZULUSFZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3287734



ACToR 96839-30-4
BindingDB 50017292
MolPort MolPort-039-338-904
Nikkaji J397.625D
PubChem 126072
SureChEMBL SCHEMBL14417695
ZINC ZINC000006072094

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