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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449350
CHEMBL449350
Compound Name DEHYDROEBURICONIC ACID
ChEMBL Synonyms Dehydroeburiconic Acid
Max Phase 0
Trade Names
Molecular Formula C31H46O3

Additional synonyms for CHEMBL449350 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C(=C)CCC([C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@] ...
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Standard InChI InChI=1S/C31H46O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31( ...
Download InChI
Standard InChI Key DVXFDXIVWQWLIU-IZARGIBGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL449350

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
466.7 466.3447 7.01 6 54.37 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.63 - 7.62 4.89 0 34 0.43

Structural Alerts

There are 4 structural alerts for CHEMBL449350. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DVXFDXIVWQWLIU-IZARGIBGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449350



BindingDB 50400785
PubChem 12133302

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