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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2096774
CHEMBL2096774
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H34O5

Additional synonyms for CHEMBL2096774 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC[C@](C)(O)\C=C\[C@@H]1[C@@H](C\C=C\CCCC(=O)O)[C@@H](O)C ...
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Standard InChI InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-1 ...
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Standard InChI Key CTXLUMAOXBULOZ-GMTKBHKGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2096774

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
366.5 366.2406 3.4 12 94.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.76 - 1.85 -.76 0 26 0.36

Structural Alerts

There are 5 structural alerts for CHEMBL2096774. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CTXLUMAOXBULOZ-GMTKBHKGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2096774



BindingDB 50410150
Nikkaji J71.096B
PubChem 70687200
ZINC ZINC000084672331

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