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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL140367
CHEMBL140367
Compound Name CICUTOXIN
ChEMBL Synonyms Cicutoxin
Max Phase 0
Trade Names
Molecular Formula C17H22O2

Additional synonyms for CHEMBL140367 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC[C@@H](O)\C=C\C=C\C=C\C#CC#CCCCO
Standard InChI InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13 ...
Download InChI
Standard InChI Key FQVNSJQTSOVRKZ-JNRDBWBESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL140367

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
258.4 258.162 3.82 10 40.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.39 3.39 0 19 0.36

Structural Alerts

There are 10 structural alerts for CHEMBL140367. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FQVNSJQTSOVRKZ-JNRDBWBESA-N
Wikipedia Cicutoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL140367



ChEBI 3695
FDA SRS 6F9YP2TYQ0
KEGG Ligand C08402
LipidMaps LMFA05000647
Metabolights MTBLC3695
Nikkaji J2.911.051D J2.692.301H
PubChem 25265910
PubChem: Thomson Pharma 58100665
SureChEMBL SCHEMBL166719
ZINC ZINC000001531097

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